Gaussian 09 GINC-KIMIK2019 CBGUSER 000146059 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:18,15,11,12,16,19,9,10,17,20,14,21,4,5,6,13,7,8,3,2,1/CRV:10.3,11.3,12.3,16.3,20.1,21.1/rA:46O1O1NCCCCCCCCCC3C3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s6;s7s9;s4;s5;s1s7;s8;s11s14;s12s13;s8;s7;s17;s14;s2s19s20;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s18;s3;s3;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28152.inp" -scrdir="/scratch/" chk=000146059.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000146059 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 13 21 8 42 43 5 6 11 22 7 12 23 8 9 24 10 13 18 14 17 10 25 26 27 28 15 29 30 16 31 32 16 15 20 33 34 35 36 19 37 38 39 40 41 21 44 45 21 46 1.2238 1.2292 1.4755 1.0185 1.0174 1.5306 1.5641 1.5347 1.0952 1.5416 1.525 1.1041 1.5751 1.5572 1.1028 1.5246 1.518 1.5396 1.5314 1.552 1.5394 1.095 1.096 1.0979 1.0969 1.5241 1.0962 1.0978 1.5358 1.0944 1.0953 1.5192 1.5116 1.3435 1.0971 1.097 1.0937 1.0921 1.5205 1.0994 1.0973 1.0953 1.0968 1.0931 1.5068 1.0955 1.095 1.4817 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 42 5 5 5 6 6 11 4 4 4 7 7 12 4 4 4 8 8 9 5 5 5 10 10 13 3 3 3 6 6 14 6 6 6 10 10 25 7 7 7 9 9 27 4 4 4 15 15 29 5 5 5 16 16 31 1 1 7 8 8 15 11 11 11 14 14 33 12 12 12 13 13 35 8 8 8 19 19 37 7 7 7 39 39 40 17 17 17 21 21 44 14 14 21 2 2 19 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 42 43 43 6 11 22 11 22 22 7 12 23 12 23 23 8 9 24 9 24 24 10 13 18 13 18 18 6 14 17 14 17 17 10 25 26 25 26 26 9 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 7 16 16 15 20 20 14 33 34 33 34 34 13 35 36 35 36 36 19 37 38 37 38 38 39 40 41 40 41 41 21 44 45 44 45 45 21 46 46 19 20 20 110.2078 111.0972 106.1895 108.4823 111.5128 108.8563 109.8975 110.3463 107.7427 111.829 119.8482 106.5714 104.1736 108.4853 105.3835 112.1486 112.3188 105.9552 114.1387 106.391 105.0882 107.692 98.3371 115.9146 116.5243 111.4223 106.6039 110.2612 108.2171 109.3154 109.1454 109.1058 110.7887 113.9946 110.1733 109.7835 108.6951 107.6451 106.231 110.9345 110.275 110.719 109.272 109.6356 105.8721 111.3873 110.1644 110.0919 108.6614 109.5901 106.8277 102.7692 112.6663 111.6722 110.9389 111.0873 107.7253 124.7349 123.8891 111.3601 116.5264 123.8817 119.5771 112.2039 109.4458 108.6318 108.9355 111.2438 106.1927 103.0174 111.0908 111.6157 108.8318 111.0746 110.9278 113.5208 109.279 110.9845 107.9989 108.6397 106.1121 112.4174 110.1685 112.8868 106.3074 107.4108 107.3028 110.0181 109.3182 111.6992 108.6565 108.7389 108.3445 121.1491 121.9709 116.7374 121.914 119.9126 118.039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 42 42 42 43 43 43 6 6 6 11 11 11 22 22 22 5 5 5 11 11 11 22 22 22 5 5 5 6 6 6 22 22 22 4 4 4 12 12 12 23 23 23 4 4 4 7 7 7 23 23 23 4 4 4 9 9 9 24 24 24 4 4 4 8 8 8 24 24 24 5 5 5 13 13 13 18 18 18 5 5 10 10 18 18 5 5 5 10 10 10 13 13 13 3 3 6 6 17 17 3 3 3 6 6 6 14 14 14 6 6 6 25 25 25 26 26 26 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 1 1 1 7 7 7 8 8 8 20 20 20 8 8 15 15 8 8 8 37 37 37 38 38 38 17 17 44 44 45 45 14 14 46 46 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 6 14 17 6 14 17 7 12 23 7 12 23 7 12 23 8 9 24 8 9 24 8 9 24 15 29 30 15 29 30 15 29 30 10 13 18 10 13 18 10 13 18 16 31 32 16 31 32 16 31 32 3 14 17 3 14 17 3 14 17 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 1 16 1 16 1 16 39 40 41 39 40 41 39 40 41 15 20 15 20 15 20 19 37 38 19 37 38 19 37 38 7 27 28 7 27 28 7 27 28 14 33 34 14 33 34 14 33 34 13 35 36 13 35 36 13 35 36 12 35 36 12 35 36 11 33 34 11 33 34 21 46 21 46 21 44 45 21 44 45 21 44 45 2 20 2 20 2 20 2 19 2 19 69.148 -171.542 -50.7922 -48.2687 71.0413 -168.2089 60.755 -176.9711 -57.6399 -178.0824 -55.8085 63.5226 -59.3474 62.9264 -177.7424 179.4175 -50.4632 63.7432 57.2647 -172.616 -58.4096 -61.4127 68.7066 -177.0869 -177.8547 61.4883 -56.0736 -57.52 -178.177 64.2611 62.7478 -57.9092 -175.4711 -65.4468 173.1874 60.0898 163.6986 42.3328 -70.7648 51.8027 -69.5631 177.3393 -170.1172 70.4271 -50.9714 -44.1667 -163.6223 74.9792 69.9536 -49.502 -170.9006 67.2517 -51.4927 -172.6817 -61.925 179.3306 58.1417 -177.3385 63.9171 -57.2719 47.5908 -74.9104 168.4352 176.6819 54.1808 -62.4736 -67.1448 170.354 53.6997 58.6261 -62.575 -179.4116 167.853 46.6519 -70.1847 -69.5387 169.2602 52.4237 155.2736 -26.1282 40.6647 -140.737 -84.4205 94.1777 60.1643 178.5307 -61.5367 -176.2223 -57.8559 62.0767 -48.0823 70.2841 -169.7833 -71.0757 107.5115 48.936 -132.4769 169.0951 -12.3177 -76.0472 163.3382 46.6554 163.3052 42.6906 -73.9922 43.1224 -77.4922 165.825 -51.8416 69.948 -174.4343 71.4657 -166.7447 -51.1271 -173.8712 -52.0816 63.5361 53.9291 -67.1221 177.3387 175.4643 54.4131 -61.1261 -68.1426 170.8061 55.267 26.2228 -90.1531 145.4709 146.8727 30.4969 -93.8791 -93.3303 150.2938 25.9179 179.0052 -63.0207 59.3823 0.3929 118.3671 -119.23 -51.0177 70.3268 -172.9496 130.331 -108.3245 8.3991 -5.5601 178.9241 172.9863 -2.5294 -55.4739 -174.7154 65.3878 65.8601 -53.3815 -173.2782 -179.4605 61.298 -58.5988 -146.7932 37.4276 -27.1482 157.0725 90.5825 -85.1967 176.5026 -7.6307 -7.7565 168.1103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 14107 LenP2D= 45790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.82D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00327 0.00449 0.00472 0.00478 0.00562 0.00631 0.00654 0.00802 0.01141 0.01176 0.01341 0.01615 0.01837 0.01911 0.01997 0.02348 0.02676 0.02833 0.03167 0.03204 0.03391 0.03613 0.03999 0.04072 0.04189 0.04325 0.04431 0.04614 0.04619 0.04721 0.04831 0.04957 0.04983 0.05061 0.05126 0.05234 0.05280 0.05433 0.05568 0.05595 0.05677 0.05897 0.05991 0.06023 0.06197 0.06792 0.07257 0.07620 0.07911 0.07938 0.08091 0.08220 0.08339 0.08369 0.08577 0.08682 0.08844 0.09311 0.09556 0.10626 0.11106 0.11427 0.11624 0.12535 0.13290 0.13957 0.14667 0.15619 0.15753 0.15910 0.15984 0.16009 0.16020 0.16061 0.16881 0.18297 0.19001 0.19691 0.20116 0.21415 0.22366 0.23260 0.24423 0.24953 0.25017 0.26216 0.26694 0.27045 0.27147 0.27377 0.28101 0.28402 0.28808 0.29073 0.29093 0.29176 0.29795 0.30081 0.30233 0.30489 0.31279 0.32340 0.33215 0.33408 0.33594 0.33770 0.33923 0.33943 0.33986 0.34020 0.34032 0.34062 0.34091 0.34123 0.34155 0.34186 0.34206 0.34213 0.34281 0.34285 0.34341 0.34354 0.34537 0.34578 0.35201 0.35588 0.44300 0.44744 0.54613 0.87027 0.93757 RFO step: Lambda=-7.72980004D-07. 1 2 3 0.00096156 0.00000114 0.00000000 0.00000248 0.00000225 0.00000225 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 2.36920 2.39842 2.81135 1.93460 1.93322 2.91141 2.95570 2.91718 2.10229 2.94113 2.93411 2.10880 3.00669 2.94311 2.10616 2.91235 2.91368 2.95360 2.91940 2.93876 2.93745 2.09585 2.08967 2.09485 2.09031 2.92508 2.09138 2.09623 2.93987 2.08532 2.09051 2.92261 2.86771 2.58683 2.10342 2.08852 2.09286 2.08771 2.91064 2.09303 2.09097 2.08766 2.08747 2.08427 2.87905 2.08575 2.09574 2.79556 2.07519 2.00077 2.02392 1.97121 1.89508 1.95815 1.90294 1.91721 1.90514 1.88475 1.96614 2.10461 1.85427 1.82084 1.84761 1.85302 1.95127 1.97544 1.84798 1.95027 1.85511 1.87484 1.90127 1.76658 1.98776 2.03907 1.93576 1.83011 1.99047 1.86508 1.87934 1.89533 1.90654 1.92673 1.99743 1.90707 1.90927 1.90418 1.88663 1.85381 1.92615 1.90369 1.93698 1.91335 1.92081 1.86164 1.93979 1.92738 1.90661 1.90750 1.91177 1.86941 1.79124 1.96578 1.93900 1.95569 1.94058 1.87271 2.20387 2.18833 1.89097 2.03817 2.13678 2.10777 1.97251 1.88576 1.93537 1.89522 1.91897 1.85126 1.84612 1.94723 2.00198 1.88088 1.92834 1.85698 1.96986 1.89617 1.90906 1.91195 1.90837 1.86552 1.96287 1.90524 1.94542 1.88102 1.87980 1.88693 1.94101 1.95620 1.89767 1.90665 1.87501 1.88464 2.15904 2.10288 2.01923 2.14149 2.12360 2.01657 1.21454 -2.97416 -0.90412 -1.13200 0.96248 3.03252 1.02296 -3.09731 -0.99234 -3.13788 -0.97497 1.13000 -1.05095 1.11197 -3.06625 -3.09568 -0.87474 1.17456 1.04029 -3.02195 -0.97265 -1.02316 1.19778 -3.03610 -3.11158 1.05156 -1.00010 -1.00196 -3.12201 1.10952 1.07406 -1.04598 -3.09764 -1.10177 3.02287 1.06902 2.86881 0.71026 -1.24358 0.91753 -1.24102 3.08833 -2.93172 1.24515 -0.85634 -0.70149 -2.80780 1.37389 1.24589 -0.86043 -2.96192 1.14598 -0.93142 -3.03368 -1.08846 3.11733 1.01507 -3.12863 1.07716 -1.02510 0.84278 -1.29806 2.96244 3.06425 0.92341 -1.09927 -1.19073 2.95162 0.92893 0.98742 -1.11555 3.12159 2.97409 0.87112 -1.17492 -1.21371 2.96651 0.92047 2.69493 -0.45120 0.63368 -2.51245 -1.51707 1.61998 0.96175 3.04854 -1.15142 3.11391 -1.08249 1.00073 -0.95343 1.13335 -3.06661 -1.30608 1.80275 0.84849 -2.32586 2.93820 -0.23615 -1.24404 2.91508 0.88461 2.86892 0.74486 -1.28560 0.78600 -1.33806 2.91466 -0.89133 1.20584 -3.03498 1.25108 -2.93494 -0.89257 -3.02338 -0.92621 1.11615 0.90379 -1.19368 3.06762 3.03542 0.93795 -1.08393 -1.20467 2.98105 0.95917 0.40802 -1.63248 2.53775 2.52127 0.48077 -1.63219 -1.66625 2.57644 0.46348 -3.11666 -1.03189 0.99023 0.02942 2.11419 -2.14687 -0.85465 1.23739 -3.02746 2.31912 -1.87202 0.14631 -0.12074 3.09222 2.98681 -0.08342 -1.00005 -3.14006 1.06101 1.11508 -1.02493 -3.10704 -3.12910 1.01408 -1.06803 -2.56781 0.63219 -0.39948 2.80052 1.64067 -1.44251 3.11378 -0.08557 -0.09605 2.98778 0.00022 0.00003 0.00011 0.00010 0.00009 -0.00005 -0.00003 0.00000 0.00008 0.00008 -0.00002 0.00006 0.00003 -0.00006 0.00003 -0.00002 0.00014 -0.00012 -0.00002 -0.00003 0.00008 0.00005 0.00002 0.00004 0.00002 0.00004 0.00004 0.00004 0.00016 0.00001 0.00003 0.00012 0.00003 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00004 0.00000 0.00005 0.00004 0.00004 0.00008 0.00012 0.00006 0.00000 -0.00001 0.00006 -0.00005 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00007 0.00000 0.00002 0.00003 -0.00001 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-0.00006 -0.00003 0.00025 -0.00033 -0.00008 0.00031 -0.00021 -0.00008 -0.00009 -0.00052 -0.00003 0.00094 0.00014 0.00020 -0.00025 -0.00024 0.00000 0.00017 -0.00048 0.00001 0.00002 -0.00006 0.00034 0.00023 -0.00055 0.00007 -0.00009 0.00026 0.00011 0.00024 -0.00014 0.00014 -0.00004 0.00007 -0.00004 0.00002 0.00016 0.00050 -0.00046 -0.00001 -0.00045 0.00024 -0.00002 0.00007 -0.00006 0.00000 -0.00002 0.00002 -0.00022 0.00000 0.00024 -0.00009 -0.00015 0.00026 -0.00007 -0.00027 0.00010 0.00000 0.00006 0.00018 0.00020 0.00029 -0.00037 -0.00027 -0.00009 0.00023 0.00026 0.00015 0.00013 -0.00028 -0.00030 0.00002 0.00007 -0.00019 0.00036 -0.00005 -0.00012 -0.00007 0.00022 0.00020 -0.00044 0.00009 0.00009 -0.00018 -0.00102 -0.00110 -0.00093 0.00214 0.00206 0.00223 -0.00023 -0.00010 0.00024 0.00005 0.00017 0.00052 -0.00009 0.00003 0.00038 0.00018 -0.00035 0.00017 -0.00002 -0.00056 -0.00004 -0.00007 -0.00060 -0.00008 -0.00006 -0.00015 -0.00023 0.00009 0.00001 -0.00007 0.00016 0.00008 -0.00001 -0.00037 0.00038 -0.00064 -0.00054 0.00020 -0.00081 -0.00044 0.00031 -0.00070 0.00034 0.00000 -0.00032 0.00031 -0.00003 -0.00035 -0.00012 -0.00045 -0.00078 -0.00006 -0.00024 -0.00030 0.00030 0.00013 0.00007 0.00015 -0.00002 -0.00008 0.00117 0.00158 0.00129 0.00077 0.00119 0.00090 0.00068 0.00109 0.00080 0.00122 0.00120 0.00092 0.00066 0.00064 0.00036 0.00151 0.00149 0.00121 0.00088 -0.00060 0.00145 -0.00003 0.00110 -0.00038 0.00331 0.00321 0.00341 0.00294 0.00285 0.00305 0.00291 0.00282 0.00302 0.00059 0.00031 0.00074 0.00045 0.00069 0.00041 -0.00071 -0.00071 -0.00095 -0.00072 -0.00072 -0.00095 -0.00052 -0.00052 -0.00076 -0.00158 -0.00168 -0.00117 -0.00195 -0.00205 -0.00154 -0.00153 -0.00163 -0.00113 0.00013 0.00038 -0.00006 0.00025 0.00051 0.00007 0.00030 0.00055 0.00011 -0.00071 -0.00054 -0.00063 -0.00003 0.00015 0.00005 -0.00005 0.00013 0.00003 -0.00058 -0.00093 -0.00069 0.00088 0.00053 0.00077 -0.00075 -0.00096 -0.00078 -0.00047 -0.00068 -0.00050 -0.00018 0.00016 -0.00048 -0.00014 0.00047 0.00063 0.00060 0.00079 0.00095 0.00092 0.00087 0.00102 0.00099 -0.00017 -0.00026 -0.00040 -0.00049 -0.00058 -0.00067 -0.00003 0.00006 -0.00034 -0.00024 2.36941 2.39839 2.81193 1.93491 1.93352 2.91129 2.95562 2.91722 2.10251 2.94148 2.93400 2.10895 3.00680 2.94288 2.10622 2.91230 2.91412 2.95305 2.91923 2.93858 2.93768 2.09596 2.08971 2.09495 2.09037 2.92524 2.09148 2.09633 2.94052 2.08534 2.09060 2.92298 2.86783 2.58679 2.10344 2.08855 2.09280 2.08774 2.91083 2.09302 2.09112 2.08777 2.08758 2.08447 2.87944 2.08593 2.09572 2.79556 2.07535 1.99978 2.02332 1.97033 1.89506 1.95823 1.90275 1.91741 1.90513 1.88470 1.96595 2.10479 1.85450 1.82095 1.84718 1.85303 1.95120 1.97541 1.84823 1.94994 1.85503 1.87515 1.90106 1.76649 1.98767 2.03854 1.93572 1.83105 1.99060 1.86528 1.87909 1.89508 1.90655 1.92689 1.99695 1.90708 1.90929 1.90411 1.88696 1.85404 1.92561 1.90376 1.93689 1.91361 1.92092 1.86188 1.93965 1.92752 1.90657 1.90756 1.91173 1.86943 1.79139 1.96628 1.93854 1.95568 1.94013 1.87295 2.20385 2.18840 1.89091 2.03816 2.13676 2.10778 1.97228 1.88575 1.93561 1.89513 1.91881 1.85152 1.84606 1.94696 2.00208 1.88088 1.92839 1.85716 1.97006 1.89646 1.90869 1.91168 1.90828 1.86575 1.96313 1.90539 1.94555 1.88073 1.87950 1.88695 1.94108 1.95601 1.89804 1.90660 1.87490 1.88456 2.15927 2.10308 2.01879 2.14158 2.12369 2.01639 1.21352 -2.97526 -0.90505 -1.12986 0.96454 3.03475 1.02273 -3.09741 -0.99210 -3.13783 -0.97480 1.13052 -1.05104 1.11200 -3.06587 -3.09550 -0.87509 1.17473 1.04027 -3.02251 -0.97269 -1.02323 1.19718 -3.03619 -3.11165 1.05141 -1.00033 -1.00187 -3.12200 1.10945 1.07422 -1.04591 -3.09764 -1.10214 3.02324 1.06839 2.86826 0.71046 -1.24439 0.91710 -1.24071 3.08762 -2.93138 1.24515 -0.85666 -0.70117 -2.80783 1.37354 1.24577 -0.86088 -2.96270 1.14592 -0.93166 -3.03397 -1.08815 3.11746 1.01514 -3.12848 1.07714 -1.02518 0.84395 -1.29648 2.96373 3.06502 0.92459 -1.09838 -1.19004 2.95271 0.92974 0.98864 -1.11435 3.12252 2.97475 0.87176 -1.17456 -1.21220 2.96799 0.92168 2.69582 -0.45180 0.63513 -2.51248 -1.51597 1.61961 0.96506 3.05175 -1.14801 3.11685 -1.07965 1.00377 -0.95052 1.13617 -3.06359 -1.30548 1.80306 0.84923 -2.32541 2.93889 -0.23575 -1.24475 2.91437 0.88367 2.86821 0.74414 -1.28656 0.78547 -1.33859 2.91390 -0.89291 1.20416 -3.03615 1.24913 -2.93698 -0.89411 -3.02491 -0.92784 1.11503 0.90391 -1.19330 3.06757 3.03567 0.93846 -1.08386 -1.20437 2.98160 0.95928 0.40731 -1.63302 2.53711 2.52124 0.48092 -1.63214 -1.66630 2.57657 0.46351 -3.11724 -1.03282 0.98954 0.03030 2.11473 -2.14610 -0.85540 1.23644 -3.02824 2.31866 -1.87269 0.14581 -0.12092 3.09238 2.98634 -0.08355 -0.99958 -3.13943 1.06161 1.11587 -1.02398 -3.10613 -3.12823 1.01510 -1.06704 -2.56798 0.63193 -0.39988 2.80002 1.64010 -1.44318 3.11374 -0.08551 -0.09639 2.98754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000033 0.007914 0.000962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.257957e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 13 21 8 42 43 5 6 11 22 7 12 23 8 9 24 10 13 18 14 17 10 25 26 27 28 15 29 30 16 31 32 16 15 20 33 34 35 36 19 37 38 39 40 41 21 44 45 21 46 1.2537 1.2692 1.4877 1.0237 1.023 1.5407 1.5641 1.5437 1.1125 1.5564 1.5527 1.1159 1.5911 1.5574 1.1145 1.5412 1.5419 1.563 1.5449 1.5551 1.5544 1.1091 1.1058 1.1085 1.1061 1.5479 1.1067 1.1093 1.5557 1.1035 1.1062 1.5466 1.5175 1.3689 1.1131 1.1052 1.1075 1.1048 1.5402 1.1076 1.1065 1.1047 1.1046 1.1029 1.5235 1.1037 1.109 1.4793 1.0981 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 8 8 42 5 5 5 6 6 11 4 4 4 7 7 12 4 4 4 8 8 9 5 5 5 10 10 13 3 3 3 6 6 14 6 6 6 10 10 25 7 7 7 9 9 27 4 4 4 15 15 29 5 5 5 16 16 31 1 1 7 8 8 15 11 11 11 14 14 33 12 12 12 13 13 35 8 8 8 19 19 37 7 7 7 39 39 40 17 17 17 21 21 44 14 14 21 2 2 19 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 42 43 43 6 11 22 11 22 22 7 12 23 12 23 23 8 9 24 9 24 24 10 13 18 13 18 18 6 14 17 14 17 17 10 25 26 25 26 26 9 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 7 16 16 15 20 20 14 33 34 33 34 34 13 35 36 35 36 36 19 37 38 37 38 38 39 40 41 40 41 41 21 44 45 44 45 45 21 46 46 19 20 20 114.6357 115.9618 112.9418 108.5802 112.194 109.0303 109.8483 109.1566 107.988 112.6514 120.5853 106.2416 104.3267 105.8604 106.1701 111.7994 113.1844 105.8814 111.7421 106.2899 107.4203 108.9349 101.2174 113.8901 116.83 110.9108 104.8574 114.0454 106.861 107.6781 108.5943 109.2369 110.3933 114.4441 109.2669 109.3931 109.1012 108.0957 106.2157 110.3605 109.0733 110.9806 109.6271 110.0542 106.6643 111.142 110.4309 109.2408 109.2914 109.5364 107.1094 102.6303 112.631 111.0967 112.0528 111.1873 107.2983 126.2725 125.3821 108.3448 116.7784 122.4286 120.766 113.0164 108.0459 110.8883 108.5883 109.9486 106.0695 105.7751 111.5682 114.7052 107.7665 110.4857 106.3974 112.8645 108.6424 109.3808 109.5464 109.3415 106.8864 112.4642 109.1621 111.4642 107.7744 107.7044 108.1133 111.2116 112.0821 108.7286 109.2432 107.4304 107.9817 123.704 120.4864 115.6935 122.6985 121.6733 115.541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 42 42 42 43 43 43 6 6 6 11 11 11 22 22 22 5 5 5 11 11 11 22 22 22 5 5 5 6 6 6 22 22 22 4 4 4 12 12 12 23 23 23 4 4 4 7 7 7 23 23 23 4 4 4 9 9 9 24 24 24 4 4 4 8 8 8 24 24 24 5 5 5 13 13 13 18 18 18 5 5 10 10 18 18 5 5 5 10 10 10 13 13 13 3 3 6 6 17 17 3 3 3 6 6 6 14 14 14 6 6 6 25 25 25 26 26 26 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 1 1 1 7 7 7 8 8 8 20 20 20 8 8 15 15 8 8 8 37 37 37 38 38 38 17 17 44 44 45 45 14 14 46 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 6 14 17 6 14 17 7 12 23 7 12 23 7 12 23 8 9 24 8 9 24 8 9 24 15 29 30 15 29 30 15 29 30 10 13 18 10 13 18 10 13 18 16 31 32 16 31 32 16 31 32 3 14 17 3 14 17 3 14 17 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 1 16 1 16 1 16 39 40 41 39 40 41 39 40 41 15 20 15 20 15 20 19 37 38 19 37 38 19 37 38 7 27 28 7 27 28 7 27 28 14 33 34 14 33 34 14 33 34 13 35 36 13 35 36 13 35 36 12 35 36 12 35 36 11 33 34 11 33 34 21 46 21 46 21 44 45 21 44 45 21 44 45 2 20 2 20 2 20 2 19 2 69.5881 -170.4068 -51.8024 -64.8591 55.1459 173.7503 58.6114 -177.4628 -56.8571 -179.7875 -55.8616 64.744 -60.2148 63.7111 -175.6833 -177.3694 -50.1188 67.2975 59.6042 -173.1452 -55.729 -58.6228 68.6278 -173.9559 -178.2806 60.2497 -57.3013 -57.4082 -178.8778 63.5711 61.5393 -59.9303 -177.4814 -63.1268 173.1974 61.2506 164.3706 40.6948 -71.2521 52.5708 -71.105 176.9482 -167.9752 71.3417 -49.0649 -40.1922 -160.8752 78.7181 71.384 -49.299 -169.7056 65.6599 -53.3664 -173.817 -62.3641 178.6097 58.1591 -179.2572 61.7165 -58.7341 48.2879 -74.3733 169.7356 175.5686 52.9074 -62.9838 -68.2236 169.1152 53.224 56.5751 -63.9163 178.8542 170.4028 49.9114 -67.3181 -69.5403 169.9683 52.7388 154.4084 -25.8518 36.3071 -143.9531 -86.9217 92.8181 55.1045 174.6685 -65.9717 178.4137 -62.0223 57.3375 -54.6277 64.9363 -175.7038 -74.8326 103.2902 48.615 -133.2621 168.3466 -13.5306 -71.2785 167.0218 50.6847 164.3772 42.6775 -73.6596 45.0343 -76.6654 166.9975 -51.0692 69.0896 -173.8915 71.6817 -168.1594 -51.1405 -173.2269 -53.068 63.9509 51.7832 -68.3931 175.7618 173.9166 53.7404 -62.1047 -69.0222 170.8016 54.9565 23.3779 -93.5343 145.4021 144.4582 27.5461 -93.5175 -95.469 147.6189 26.5553 -178.5717 -59.1229 56.736 1.6856 121.1344 -123.0067 -48.968 70.8974 -173.4608 132.8759 -107.2586 8.3832 -6.9178 177.1709 171.1318 -4.7794 -57.2987 -179.9122 60.7917 63.8892 -58.7243 -178.0205 -179.284 58.1025 -61.1936 -147.1247 36.2219 -22.8888 160.4578 94.0037 -82.6497 178.4063 -4.9028 -5.5035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 AuxInfo=1/0/N:18,15,11,12,16,19,9,10,17,20,14,21,4,5,6,13,7,8,3,2,1/CRV:10.3,11.3,12.3,16.3,20.1,21.1/rA:46O1O1NCCCCCCCCCC3C3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s6;s7s9;s4;s5;s1s7;s8;s11s14;s12s13;s8;s7;s17;s14;s2s19s20;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s18;s3;s3;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.546653 0.000000 7.131655 4.969257 0.000000 4.849518 6.366239 3.102177 0.000000 3.474625 7.625264 4.472019 1.530600 0.000000 5.233375 5.437635 2.503527 1.564127 2.511397 0.000000 2.432916 8.417315 4.743087 2.544440 1.541636 2.988764 0.000000 6.761809 4.191286 1.475540 2.604780 3.931535 1.575053 4.447552 0.000000 4.526576 6.471592 3.081846 2.592532 2.914341 1.557182 2.524202 2.628994 0.000000 3.029661 7.793563 4.476137 3.006577 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AuxInfo=1/0/N:18,15,11,12,16,19,9,10,17,20,14,21,4,5,6,13,7,8,3,2,1/CRV:10.3,11.3,12.3,16.3,20.1,21.1/rA:46O1O1NCCCCCCCCCC3C3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s6;s7s9;s4;s5;s1s7;s8;s11s14;s12s13;s8;s7;s17;s14;s2s19s20;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s18;s3;s3;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.786369 0.000000 7.262755 4.969748 0.000000 4.960338 6.496706 3.169575 0.000000 3.581200 7.801071 4.543039 1.540654 0.000000 5.317320 5.564094 2.583353 1.564091 2.521036 0.000000 2.497291 8.562865 4.819371 2.577376 1.556381 3.000683 0.000000 6.843112 4.289526 1.487703 2.612698 3.952940 1.591071 4.458263 0.000000 4.600385 6.553264 3.132289 2.605759 2.935998 1.557424 2.541334 2.606320 0.000000 3.090004 7.926059 4.547482 3.048667 2.520741 2.616369 1.541150 4.017603 1.554429 0.000000 6.137766 6.050953 3.765183 1.543706 2.559967 2.543422 3.953187 3.049187 3.947549 4.455687 0.000000 3.689362 9.019146 5.718730 2.686763 1.552663 3.993445 2.455409 5.288985 4.428232 3.816933 3.189913 0.000000 1.253728 9.902783 6.346202 3.818402 2.394428 4.399672 1.541855 5.922235 3.960739 2.626301 4.944910 2.473937 0.000000 7.719673 3.655677 2.435811 2.969005 4.408661 2.546707 5.336189 1.544882 3.943435 5.162525 2.556504 5.502947 6.673785 0.000000 7.475501 4.909504 3.151077 2.550032 3.929367 2.982194 5.127210 2.608074 4.472387 5.392136 1.547887 4.652369 6.307984 1.517529 0.000000 2.491824 10.186045 6.821882 3.894496 2.426386 4.900371 2.504046 6.365518 4.918780 3.838249 4.615949 1.555713 1.546577 6.788439 6.100746 0.000000 7.539498 3.664937 2.456989 3.963598 5.084758 2.565225 5.366855 1.555127 3.031798 4.503770 4.416230 6.544927 6.795430 2.545474 3.937517 7.444989 0.000000 3.216482 9.101961 4.690384 3.138895 2.614489 3.699326 1.562980 4.821131 3.120361 2.556855 4.560190 3.089774 2.460911 5.782156 5.505339 3.249191 5.842509 0.000000 9.063410 2.453801 3.085435 5.159233 6.432327 3.943101 6.833769 2.579179 4.543155 6.037004 5.299831 7.815735 8.279832 2.907389 4.409403 8.837925 1.540246 7.208381 0.000000 8.932325 2.402299 3.385998 4.292641 5.667335 3.709553 6.609809 2.555117 5.018447 6.291675 3.696326 6.756636 7.921971 1.368894 2.510382 8.030691 2.853426 7.120532 2.540297 0.000000 9.614712 1.269187 3.746515 5.297006 6.628644 4.345444 7.345126 3.022985 5.346422 6.743998 4.987497 7.876698 8.718523 2.511927 3.896609 9.036578 2.528151 7.839914 1.523526 1.479349 0.000000 5.251101 6.862440 2.821466 1.112483 2.174618 2.196811 2.816439 2.832058 2.919024 3.450908 2.163640 2.983624 4.116671 3.286860 2.780040 4.211633 4.288282 2.772120 5.382544 4.654705 5.631403 0.000000 3.676293 7.652076 5.066210 2.140241 1.115931 2.671491 2.148707 4.173016 3.150824 2.636598 2.796012 2.149680 2.656949 4.534479 4.196627 2.696361 5.088053 3.532701 6.447803 5.644512 6.556097 3.067499 0.000000 5.455062 5.379963 3.492322 2.154675 2.764582 1.114533 3.425362 2.183690 2.169580 2.905099 2.689230 4.216148 4.597463 2.747045 3.244724 5.027311 2.739935 4.460558 4.071692 3.660905 4.273311 3.079845 2.443885 0.000000 4.971970 6.849045 2.732394 2.966423 3.455221 2.189869 2.872996 2.779909 1.109074 2.185085 4.371684 4.796892 4.349678 4.216712 4.716065 5.329075 3.295307 2.853511 4.665676 5.332431 5.613469 2.851352 3.949287 3.083486 0.000000 5.229671 6.257749 3.525231 3.544019 3.894415 2.189082 3.483322 2.862128 1.105804 2.169526 4.715666 5.419681 4.766801 4.253969 5.076191 5.818154 2.675931 4.125296 4.173890 5.097550 5.135057 3.936997 3.883343 2.447546 1.771387 0.000000 3.134860 7.946274 5.218556 3.467867 2.776536 2.941953 2.172689 4.405532 2.191515 1.108547 4.647207 4.042607 2.809006 5.402379 5.670593 3.924755 4.720382 3.507088 6.248666 6.411427 6.842358 4.134913 2.422025 2.794669 3.094080 2.455648 0.000000 3.029274 8.672203 5.132336 4.048136 3.498403 3.559045 2.195329 4.794653 2.195227 1.106146 5.509952 4.629719 2.965989 6.075118 6.382376 4.401345 5.107818 2.756401 6.620362 7.179331 7.497309 4.272392 3.673430 3.908541 2.467029 2.531981 1.776430 0.000000 6.280041 6.966841 4.539246 2.191024 2.820003 3.513941 4.266941 4.051563 4.780993 5.083201 1.106710 2.869090 5.038283 3.496831 2.180060 4.398783 5.481274 4.722598 6.319750 4.579675 5.946667 2.502934 3.201641 3.715909 5.109384 5.650238 5.316381 6.104730 0.000000 6.182549 5.981195 4.484213 2.177644 2.779179 2.800856 4.234531 3.455629 4.204802 4.580960 1.109279 3.443556 5.057400 2.882587 2.185139 4.699308 4.562291 5.152338 5.458979 3.775585 5.020640 3.083151 2.556253 2.479550 4.860630 4.819837 4.502637 5.682611 1.782596 0.000000 4.537885 8.991619 6.195500 3.091340 2.224204 4.434900 3.434348 5.631262 5.141966 4.647233 3.049976 1.103506 3.384209 5.554760 4.541463 2.219709 6.902760 4.167707 8.074704 6.701902 7.928569 3.538046 2.449002 4.471272 5.610980 6.072287 4.700360 5.547676 2.524511 3.105453 0.000000 4.217491 9.298326 5.612515 2.917101 2.207046 4.358566 2.861304 5.463159 4.773425 4.318381 3.430247 1.106249 3.035950 5.671679 4.704653 2.210890 6.837939 2.905528 8.036302 6.976009 8.127925 2.794134 3.083127 4.810046 4.899112 5.843408 4.772716 5.031744 2.923846 3.975220 1.779743 0.000000 7.722594 5.437484 2.926921 2.840916 4.258162 3.451728 5.313934 2.942687 4.765251 5.714190 2.168491 4.835085 6.537304 2.149118 1.113080 6.323385 4.374494 5.371250 4.767791 3.138643 4.409300 2.614529 4.773119 3.996338 4.756132 5.466524 6.178044 6.618056 2.450210 3.085672 4.837534 4.629011 0.000000 8.323939 4.872498 4.126711 3.513984 4.748797 3.965717 6.068933 3.541168 5.496913 6.368155 2.199393 5.295112 7.139784 2.160737 1.105200 6.770581 4.689180 6.515404 4.923279 2.603486 4.080497 3.804930 4.888374 4.024695 5.801832 6.038739 6.541291 7.392422 2.544199 2.503779 4.970452 5.375935 1.772412 0.000000 2.804488 10.436137 7.511577 4.464155 2.974804 5.360303 3.235153 6.868716 5.456432 4.320497 4.983183 2.216647 2.159569 7.190870 6.521639 1.107494 7.853457 4.242622 9.243254 8.341656 9.349270 4.982643 2.824128 5.259016 6.033270 6.242062 4.118810 4.920002 4.789164 4.822235 2.426887 3.082403 6.895638 7.082374 0.000000 2.833114 11.149326 7.546798 4.738017 3.370679 5.835660 3.272928 7.244037 5.783384 4.681229 5.439712 2.253315 2.192797 7.667643 6.884178 1.104771 8.382150 3.596467 9.762326 8.943819 9.981992 4.861002 3.779062 6.061112 6.050719 6.719922 4.877405 5.089677 5.068896 5.628104 2.844797 2.462193 6.978024 7.540853 1.771401 0.000000 7.333966 3.785697 3.403496 4.105749 5.013705 2.638448 5.351854 2.178614 3.117239 4.376021 4.482032 6.503876 6.649974 2.913344 4.232757 7.298169 1.107586 6.102654 2.177298 3.100845 2.804188 4.682558 4.775825 2.356095 3.706125 2.595203 4.327457 5.036030 5.586391 4.359720 6.786166 6.967870 4.891936 4.885329 7.558777 8.306584 0.000000 7.348746 4.541070 2.619182 4.357913 5.332380 2.906788 5.291438 2.187417 2.782404 4.260779 5.113216 6.829521 6.733387 3.490928 4.774000 7.579649 1.106495 5.624792 2.173843 3.915684 3.480562 4.547627 5.417416 3.258523 2.837525 2.228631 4.595820 4.641458 6.140078 5.339129 7.339100 7.080937 5.067051 5.628562 8.056606 8.470198 1.778499 0.000000 3.520066 9.707662 5.264858 3.473896 2.871494 4.397464 2.232247 5.468941 4.094598 3.532747 4.676432 2.773081 2.677379 6.221761 5.683455 2.976313 6.650547 1.104744 7.950139 7.587999 8.451766 2.980449 3.885704 5.140596 3.833860 5.145793 4.372033 3.797873 4.576068 5.341201 3.824838 2.267595 5.441508 6.615653 4.070186 3.046585 6.936506 6.532804 0.000000 3.035525 9.848977 5.388040 4.157585 3.550092 4.482134 2.190109 5.582029 3.566297 2.807249 5.622399 3.995887 2.716422 6.688196 6.537602 3.793850 6.419774 1.104640 7.812104 7.995185 8.589211 3.815911 4.328551 5.208701 3.204386 4.407122 3.758762 2.554245 5.820265 6.161151 5.095765 3.850792 6.398937 7.569173 4.739158 3.996831 6.668963 6.032116 1.784868 0.000000 4.237500 8.385552 3.738119 2.883911 2.938177 3.285293 2.218334 4.107893 2.777502 2.804385 4.314026 3.650549 3.450242 5.136999 4.976668 4.154777 5.158124 1.102947 6.425983 6.460297 7.116371 2.258713 3.897530 4.236465 2.206130 3.783861 3.854536 3.054648 4.585956 5.046961 4.635170 3.353433 4.722599 6.038396 5.126842 4.562943 5.590028 4.912988 1.782706 1.787258 0.000000 7.120269 5.563342 1.023746 3.676273 4.849733 2.932863 4.795446 2.128627 2.943119 4.357327 4.553747 6.077753 6.332607 3.368464 4.125209 7.010344 2.655637 4.516122 3.386847 4.251595 4.369537 3.263540 5.404963 3.891037 2.272874 3.226708 5.129455 4.734927 5.316878 5.244922 6.695646 5.957831 3.887052 5.130086 7.750108 7.696793 3.625911 2.370276 5.211426 5.028300 3.514947 0.000000 7.213757 5.600275 1.023013 2.963817 4.357581 2.915118 4.739986 2.142975 3.578532 4.796931 3.466082 5.311230 6.211115 2.675691 2.873913 6.515248 3.398281 4.424946 3.978937 3.761575 4.402984 2.332143 5.043467 3.892325 3.110649 4.203697 5.541177 5.419681 4.030986 4.371706 5.770112 5.038552 2.334845 3.854537 7.276302 7.144090 4.261515 3.616050 4.803110 5.218640 3.455829 1.706189 0.000000 9.657809 2.606898 4.057583 6.090057 7.263334 4.752814 7.558472 3.546992 5.145917 6.593895 6.286800 8.703124 8.971686 3.949401 5.464035 9.630835 2.206530 7.987380 1.103732 3.444620 2.155870 6.364683 7.190147 4.762404 5.304751 4.563522 6.720442 7.078519 7.335140 6.346478 8.979455 8.983872 5.866675 5.932936 9.988703 10.581885 2.536956 2.529360 8.802116 8.499998 7.234453 4.180657 5.000365 0.000000 9.413255 2.979372 2.750530 5.396917 6.761029 4.330553 7.096600 2.817892 4.856006 6.404090 5.592549 8.080714 8.602404 3.190794 4.564947 9.158239 2.167768 7.233716 1.109020 2.959338 2.136188 5.392581 6.948359 4.705550 4.725655 4.611862 6.785578 6.921344 6.526846 5.949385 8.399565 8.153220 4.662982 5.123615 9.674760 10.008004 3.085871 2.501338 7.927290 7.820313 6.335237 2.981540 3.585322 1.789949 0.000000 9.622430 2.625317 4.316948 4.898993 6.230298 4.562283 7.333930 3.556384 5.969711 7.149300 3.982768 7.153167 8.561138 2.145943 2.727421 8.495983 3.939747 7.874943 3.518757 1.098142 2.191586 5.279239 6.166755 4.422286 6.315722 6.106895 7.213637 8.092800 4.701409 3.970642 6.938380 7.365242 3.372781 2.349311 8.743111 9.389413 4.083883 5.010811 8.237502 8.810325 7.259239 5.241110 4.524957 4.325106 3.884390 0.000000 0.7746535 0.1692444 0.1536551 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= 251 251 251 251 251 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 14059 LenP2D= 45498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 8.63D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 251 251 251 251 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -904.408042585017 -904.578487630164 -0.170445045147 -904.754842634879 -0.176355004715 -901.784931478268 2.969911156611 -904.492014552265 -2.707083073998 -904.854271575841 -0.362257023576 -904.882703044565 -0.028431468724 -904.886792366981 -0.004089322416 -904.887103707753 -0.000311340772 -904.887113899550 -0.000010191797 -904.887115954865 -0.000002055314 -904.886685700244 0.000430254621 -904.886686675576 -0.000000975333 -904.886686549168 0.000000126409 -904.886686727971 -0.000000178803 -904.886686740029 -0.000000012059 -904.886686740594 -0.000000000565 -904.886686740625 -0.000000000031 -904.886686740648 -0.000000000023 -904.886686741 19 9.014597148507e+02 -5.700192723890e+03 2.096731132490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753637. IVT= 224562 IEndB= 224562 NGot= 939524096 MDV= 363660120 LenX= 363660120 LenY= 363592079 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37247234e+00 -5.26458697e-01 9.05239630e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032974975 0.034204556 -0.015857600 -0.053402416 -0.005965883 -0.025785620 -0.006007416 0.002819623 0.008520245 -0.004291521 -0.001298021 -0.012805030 -0.011936558 -0.002464519 0.012753453 0.006953964 -0.001225526 -0.005039544 -0.006469958 -0.005567827 -0.009728077 0.005632895 0.006778448 -0.009606217 -0.004684664 -0.004029112 0.000643931 0.001536708 0.006266334 -0.000639677 0.005573472 0.001124688 0.003724715 -0.001603695 -0.014005170 -0.001893948 -0.004408643 -0.006765019 0.007823952 0.018735673 -0.008680461 0.008613706 -0.003413796 0.000222755 -0.003285638 -0.010004285 -0.003718523 0.009776797 0.004890734 -0.000838230 0.004446952 0.002149898 -0.001509883 0.004077647 0.003318503 0.001728841 -0.004848908 -0.011343888 0.017108792 -0.003479035 0.029331626 -0.006956628 0.017913242 0.001008400 0.001005516 0.010524982 -0.000612270 0.004649046 -0.006417459 -0.000647217 -0.003941443 -0.007278976 -0.000650972 0.002127664 0.008878427 -0.004526327 0.004146804 -0.002745474 0.000879523 -0.002288752 -0.006623483 0.002652037 0.005809778 0.001549962 0.004789926 -0.005257528 0.001840125 0.000062536 0.000551228 -0.007291764 -0.002936980 -0.006123241 -0.000538670 0.000044559 -0.001729050 0.006653024 0.001421918 0.000131987 0.009088688 -0.006416282 -0.002761360 -0.000721408 0.005230903 -0.002363228 -0.005949753 0.009956093 -0.000821440 -0.002453034 0.003089327 -0.001801572 -0.004765246 0.004907536 0.004189601 0.003641487 0.002574993 -0.005736779 0.002975709 0.002593121 0.005091856 -0.001716218 -0.006305484 0.000089561 0.002487456 -0.003145309 0.011973677 0.002423468 0.002582914 -0.011170289 0.007194770 -0.006219570 0.003431272 -0.001087366 -0.000444969 -0.000023073 0.007571709 -0.003420012 -0.006409469 -0.002566303 0.053402416 0.009227327 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -904.903904530953 -904.904031343084 -0.000126812131 -904.904031635530 -0.000000292445 -904.903937177529 0.000094458001 -904.903937294734 -0.000000117205 -904.903937691724 -0.000000396989 -904.903938032887 -0.000000341163 -904.903938146749 -0.000000113862 -904.903938149114 -0.000000002365 -904.903938149795 -0.000000000681 -904.903938149879 -0.000000000084 -904.903938149856 0.000000000023 -904.903938150 12 9.002602804776e+02 -5.659987429542e+03 2.077440200435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753637. IVT= 224562 IEndB= 224562 NGot= 939524096 MDV= 363660120 LenX= 363660120 LenY= 363592079 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 -18.761355 -18.738960 -13.989403 -9.989445 -9.974218 -9.957771 -9.933638 -9.923339 -9.915920 -9.915283 -9.914583 -9.913427 -9.912539 -9.909988 -9.909175 -9.905797 -9.904638 -9.904490 -9.902867 -9.902518 -9.895460 -0.956600 -0.930541 -0.834025 -0.796409 -0.759109 -0.735819 -0.727699 -0.704048 -0.678018 -0.659003 -0.649557 -0.621357 -0.603854 -0.581997 -0.566659 -0.550545 -0.525774 -0.507977 -0.505571 -0.474697 -0.464213 -0.449971 -0.440784 -0.431608 -0.427501 -0.419330 -0.414103 -0.404570 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15.956555 15.959527 15.954577 15.956727 15.956040 15.957050 15.956492 15.957483 15.955915 15.957209 15.956915 15.956451 15.957017 15.952679 15.956963 15.955997 15.955050 2.655084 2.622896 1.580316 1.376873 1.563709 1.431873 1.380938 1.455277 1.465318 1.542316 1.484566 1.510908 1.490937 1.423402 1.324143 1.456484 1.400178 1.438756 1.232557 1.198661 1.305187 1.242052 1.003725 1.221442 1.116302 1.187161 1.310527 1.256653 1.425980 1.116355 1.232602 1.269478 1.232402 1.188428 1.105661 1.566602 1.622711 1.311417 1.501762 1.458429 1.324175 1.313746 1.317604 1.522205 1.490390 1.307373 1.498335 1.453449 1.275795 1.423558 1.294758 1.477820 1.485830 1.480278 2.212376 1.724621 2.321732 1.820874 2.008277 1.703019 1.193201 1.098944 1.173336 1.128900 1.197699 1.156324 1.133570 1.099680 1.132839 1.186174 1.237961 1.266504 1.249848 1.371524 1.195286 1.159095 1.244515 1.357122 1.245042 1.311926 1.236880 1.426363 1.228931 1.336308 1.309231 1.194172 1.507206 1.390159 1.293192 1.382735 1.495425 1.263078 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2.949069 3.028731 2.782629 2.955222 2.786198 2.897594 2.899235 3.289040 2.909448 2.996855 3.505989 3.216660 3.581427 5.122653 5.055120 57.417739 57.416056 57.409841 57.406330 57.410001 57.409913 57.412119 57.405949 57.405757 57.399479 57.383847 57.387755 57.376139 57.384453 57.393073 57.400026 57.392518 57.403436 80.070819 105.842915 105.842979 9.002602804776D+02 PT4469.900S 2017-07-21T07:33:54.000+02:00 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 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.154516 -0.208357 -0.579550 -0.114433 -0.168662 -0.124811 0.354815 0.086201 -0.536834 -0.550372 -0.498253 -0.569469 0.017725 0.634829 -0.670059 -0.514990 -0.543275 -0.821598 -0.527475 -0.628062 0.167946 0.222494 0.246109 0.219453 0.203999 0.242776 0.222971 0.235572 0.230378 0.229172 0.240769 0.226338 0.234249 0.243723 0.259493 0.252331 0.225370 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1.54224 1.59914 1.63820 1.70693 1.71184 22.37251 22.45416 22.52335 22.55796 22.58875 22.59269 22.59962 22.61616 22.64369 22.65539 22.66909 22.67636 22.68146 22.70266 22.72703 22.73657 22.74748 22.76522 31.52804 41.54852 41.56756 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 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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 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 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-124.4699 -13.2195 -0.3774 2.4050 -42.1352 23.6593 18.4759 -13.2195 -0.3774 2.4050 132.4316 -6.8997 -5.2799 -28.6001 -56.6803 75.9256 8.8428 -2.1421 1.9911 15.1485 -9584.6005 -1450.0518 -598.4546 -329.9613 -92.6112 37.8760 15.7599 0.4922 2.3178 -1440.7855 -1396.1868 -340.6634 58.3733 16.7958 -6.2949 0 -904.9039381 7.957E-9 7.776E-5 -31.3264783,17.5901162,13.7363621,-9.8283529,-0.2805566,1.7880792 C01 [X(C18H25N1O2)] 1.3447637 -0.6839346 1.0854633 @ 0.000166576 0.000175474 0.000002832 -0.000018670 -0.000025758 -0.000038284 -0.000155433 -0.000009200 0.000042869 -0.000028572 0.000068491 -0.000092398 -0.000085200 -0.000145691 0.000149581 0.000185129 -0.000022877 -0.000099683 -0.000003140 0.000105067 0.000348773 -0.000048494 0.000032205 -0.000048665 -0.000135588 -0.000020182 0.000073484 0.000093366 0.000022862 -0.000094185 0.000060158 0.000016115 0.000030086 -0.000203986 -0.000080490 -0.000089116 -0.000140353 -0.000023019 -0.000259956 0.000053154 0.000008285 -0.000064017 -0.000012728 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0.000077834 0.000000289 0.000048739 -0.000057425 0.000055173 -0.000034847 0.000033038 -0.000034517 -0.000030187 -0.000021898 -0.000012379 -0.000054634 -0.000053536 -0.000031839 262.19809999999984 AuxInfo=1/0/N:18,15,11,12,16,19,9,10,17,20,14,21,4,5,6,13,7,8,3,2,1/CRV:10.3,11.3,12.3,16.3,20.1,21.1/rA:46O1O1NCCCCCCCCCC3C3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s6;s7s9;s4;s5;s1s7;s8;s11s14;s12s13;s8;s7;s17;s14;s2s19s20;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s18;s3;s3;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000146059 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:18,15,11,12,16,19,9,10,17,20,14,21,4,5,6,13,7,8,3,2,1/CRV:10.3,11.3,12.3,16.3,20.1,21.1/rA:46O1O1NCCCCCCCCCC3C3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s6;s7s9;s4;s5;s1s7;s8;s11s14;s12s13;s8;s7;s17;s14;s2s19s20;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s18;s3;s3;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20092.inp" -scrdir="/scratch/" chk=000146059-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 000146059 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000352 0.000087 0.019284 0.004509 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.867581e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1777.3830152775 260 604 260 78 78 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:18,15,11,12,16,19,9,10,17,20,14,21,4,5,6,13,7,8,3,2,1/CRV:10.3,11.3,12.3,16.3,20.1,21.1/rA:46O1O1NCCCCCCCCCC3C3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s6;s7s9;s4;s5;s1s7;s8;s11s14;s12s13;s8;s7;s17;s14;s2s19s20;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s18;s3;s3;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.786369 0.000000 7.262756 4.969748 0.000000 4.960339 6.496705 3.169575 0.000000 3.581200 7.801070 4.543039 1.540654 0.000000 5.317320 5.564094 2.583353 1.564090 2.521035 0.000000 2.497291 8.562865 4.819372 2.577376 1.556381 3.000683 0.000000 6.843112 4.289526 1.487703 2.612698 3.952939 1.591071 4.458262 0.000000 4.600386 6.553264 3.132289 2.605759 2.935998 1.557424 2.541335 2.606320 0.000000 3.090004 7.926059 4.547482 3.048667 2.520741 2.616369 1.541150 4.017603 1.554429 0.000000 6.137766 6.050953 3.765183 1.543705 2.559967 2.543422 3.953187 3.049186 3.947548 4.455687 0.000000 3.689362 9.019146 5.718730 2.686763 1.552664 3.993445 2.455409 5.288984 4.428232 3.816932 3.189913 0.000000 1.253728 9.902783 6.346202 3.818403 2.394428 4.399672 1.541855 5.922235 3.960739 2.626301 4.944910 2.473937 0.000000 7.719673 3.655677 2.435811 2.969004 4.408661 2.546707 5.336189 1.544881 3.943435 5.162525 2.556504 5.502948 6.673786 0.000000 7.475501 4.909504 3.151076 2.550032 3.929367 2.982194 5.127210 2.608073 4.472387 5.392136 1.547888 4.652370 6.307985 1.517528 0.000000 2.491823 10.186045 6.821882 3.894496 2.426386 4.900370 2.504046 6.365518 4.918780 3.838248 4.615949 1.555713 1.546577 6.788439 6.100747 0.000000 7.539498 3.664936 2.456989 3.963598 5.084757 2.565225 5.366855 1.555127 3.031797 4.503770 4.416229 6.544927 6.795430 2.545473 3.937516 7.444988 0.000000 3.216483 9.101961 4.690384 3.138895 2.614489 3.699326 1.562980 4.821130 3.120362 2.556855 4.560190 3.089774 2.460912 5.782156 5.505339 3.249191 5.842509 0.000000 9.063411 2.453800 3.085436 5.159233 6.432328 3.943102 6.833770 2.579180 4.543155 6.037005 5.299831 7.815736 8.279833 2.907389 4.409403 8.837926 1.540246 7.208382 0.000000 8.932326 2.402299 3.385998 4.292641 5.667335 3.709554 6.609809 2.555117 5.018447 6.291676 3.696326 6.756637 7.921971 1.368894 2.510382 8.030692 2.853426 7.120533 2.540297 0.000000 9.614713 1.269186 3.746516 5.297006 6.628645 4.345445 7.345127 3.022986 5.346422 6.743999 4.987497 7.876699 8.718524 2.511928 3.896609 9.036579 2.528152 7.839914 1.523526 1.479349 0.000000 5.251101 6.862439 2.821465 1.112483 2.174618 2.196811 2.816439 2.832057 2.919025 3.450908 2.163639 2.983624 4.116672 3.286860 2.780039 4.211633 4.288282 2.772120 5.382545 4.654705 5.631403 0.000000 3.676293 7.652076 5.066211 2.140241 1.115931 2.671491 2.148707 4.173016 3.150824 2.636598 2.796012 2.149681 2.656949 4.534479 4.196628 2.696362 5.088052 3.532701 6.447803 5.644513 6.556097 3.067500 0.000000 5.455062 5.379963 3.492323 2.154675 2.764582 1.114533 3.425363 2.183690 2.169580 2.905099 2.689230 4.216148 4.597463 2.747046 3.244724 5.027311 2.739935 4.460558 4.071693 3.660906 4.273312 3.079845 2.443885 0.000000 4.971971 6.849044 2.732393 2.966423 3.455221 2.189868 2.872996 2.779908 1.109074 2.185085 4.371684 4.796892 4.349678 4.216711 4.716064 5.329075 3.295306 2.853511 4.665676 5.332431 5.613469 2.851351 3.949287 3.083486 0.000000 5.229671 6.257749 3.525231 3.544019 3.894415 2.189083 3.483322 2.862128 1.105804 2.169527 4.715665 5.419681 4.766801 4.253969 5.076190 5.818155 2.675931 4.125296 4.173891 5.097550 5.135058 3.936997 3.883343 2.447546 1.771387 0.000000 3.134860 7.946274 5.218556 3.467867 2.776536 2.941953 2.172689 4.405532 2.191515 1.108548 4.647207 4.042607 2.809006 5.402379 5.670593 3.924755 4.720382 3.507088 6.248666 6.411427 6.842358 4.134913 2.422024 2.794669 3.094081 2.455649 0.000000 3.029274 8.672203 5.132336 4.048137 3.498403 3.559045 2.195329 4.794653 2.195227 1.106146 5.509952 4.629719 2.965989 6.075118 6.382376 4.401345 5.107818 2.756401 6.620363 7.179331 7.497310 4.272392 3.673430 3.908541 2.467030 2.531981 1.776430 0.000000 6.280041 6.966841 4.539245 2.191023 2.820002 3.513940 4.266941 4.051562 4.780993 5.083200 1.106710 2.869090 5.038283 3.496831 2.180061 4.398783 5.481273 4.722598 6.319750 4.579676 5.946667 2.502933 3.201641 3.715909 5.109383 5.650238 5.316380 6.104729 0.000000 6.182550 5.981195 4.484212 2.177644 2.779179 2.800856 4.234531 3.455628 4.204803 4.580960 1.109279 3.443557 5.057400 2.882587 2.185139 4.699309 4.562290 5.152339 5.458980 3.775585 5.020641 3.083151 2.556254 2.479551 4.860630 4.819838 4.502637 5.682611 1.782596 0.000000 4.537885 8.991619 6.195501 3.091341 2.224204 4.434900 3.434348 5.631262 5.141967 4.647233 3.049977 1.103507 3.384209 5.554761 4.541464 2.219709 6.902760 4.167707 8.074705 6.701903 7.928570 3.538046 2.449002 4.471272 5.610980 6.072288 4.700360 5.547676 2.524512 3.105453 0.000000 4.217491 9.298326 5.612515 2.917101 2.207046 4.358565 2.861304 5.463158 4.773426 4.318381 3.430246 1.106249 3.035950 5.671679 4.704653 2.210890 6.837939 2.905528 8.036303 6.976009 8.127925 2.794134 3.083128 4.810046 4.899112 5.843408 4.772716 5.031744 2.923845 3.975220 1.779743 0.000000 7.722594 5.437484 2.926921 2.840916 4.258162 3.451728 5.313934 2.942687 4.765252 5.714190 2.168490 4.835085 6.537304 2.149119 1.113079 6.323386 4.374494 5.371250 4.767792 3.138643 4.409301 2.614529 4.773119 3.996338 4.756132 5.466524 6.178044 6.618056 2.450209 3.085671 4.837534 4.629011 0.000000 8.323939 4.872499 4.126711 3.513983 4.748797 3.965717 6.068933 3.541168 5.496913 6.368155 2.199393 5.295112 7.139784 2.160738 1.105200 6.770581 4.689180 6.515403 4.923280 2.603487 4.080498 3.804929 4.888374 4.024695 5.801832 6.038739 6.541291 7.392422 2.544199 2.503779 4.970452 5.375934 1.772411 0.000000 2.804487 10.436137 7.511576 4.464155 2.974804 5.360302 3.235153 6.868715 5.456432 4.320497 4.983183 2.216647 2.159569 7.190870 6.521639 1.107494 7.853457 4.242621 9.243255 8.341656 9.349271 4.982643 2.824128 5.259016 6.033270 6.242062 4.118810 4.920002 4.789164 4.822235 2.426886 3.082403 6.895638 7.082373 0.000000 2.833114 11.149326 7.546798 4.738017 3.370679 5.835659 3.272928 7.244037 5.783384 4.681229 5.439712 2.253314 2.192796 7.667643 6.884178 1.104771 8.382149 3.596467 9.762326 8.943819 9.981993 4.861002 3.779061 6.061112 6.050719 6.719922 4.877405 5.089677 5.068896 5.628104 2.844797 2.462193 6.978024 7.540853 1.771400 0.000000 7.333966 3.785697 3.403496 4.105748 5.013705 2.638448 5.351853 2.178613 3.117238 4.376021 4.482031 6.503876 6.649974 2.913343 4.232756 7.298168 1.107586 6.102653 2.177299 3.100844 2.804188 4.682558 4.775824 2.356095 3.706124 2.595203 4.327457 5.036030 5.586390 4.359719 6.786166 6.967869 4.891935 4.885329 7.558776 8.306583 0.000000 7.348747 4.541070 2.619183 4.357913 5.332380 2.906789 5.291439 2.187418 2.782404 4.260780 5.113217 6.829522 6.733388 3.490928 4.774000 7.579650 1.106496 5.624792 2.173844 3.915685 3.480562 4.547627 5.417417 3.258524 2.837525 2.228632 4.595821 4.641458 6.140078 5.339130 7.339101 7.080937 5.067051 5.628563 8.056607 8.470199 1.778499 0.000000 3.520066 9.707662 5.264858 3.473897 2.871493 4.397463 2.232246 5.468940 4.094598 3.532746 4.676432 2.773081 2.677378 6.221762 5.683456 2.976312 6.650547 1.104743 7.950140 7.588000 8.451766 2.980449 3.885704 5.140596 3.833860 5.145793 4.372033 3.797873 4.576068 5.341201 3.824838 2.267596 5.441509 6.615653 4.070185 3.046584 6.936505 6.532805 0.000000 3.035526 9.848977 5.388041 4.157586 3.550093 4.482134 2.190110 5.582029 3.566297 2.807249 5.622399 3.995888 2.716423 6.688196 6.537603 3.793851 6.419774 1.104641 7.812105 7.995185 8.589211 3.815911 4.328551 5.208701 3.204387 4.407122 3.758762 2.554245 5.820265 6.161152 5.095766 3.850792 6.398937 7.569173 4.739158 3.996832 6.668962 6.032117 1.784868 0.000000 4.237500 8.385552 3.738119 2.883912 2.938177 3.285293 2.218334 4.107894 2.777503 2.804385 4.314026 3.650549 3.450242 5.136999 4.976669 4.154777 5.158124 1.102947 6.425984 6.460298 7.116371 2.258714 3.897531 4.236466 2.206131 3.783861 3.854537 3.054648 4.585955 5.046962 4.635170 3.353433 4.722600 6.038397 5.126842 4.562943 5.590028 4.912989 1.782706 1.787258 0.000000 7.120270 5.563342 1.023746 3.676273 4.849734 2.932863 4.795447 2.128628 2.943119 4.357327 4.553747 6.077753 6.332608 3.368464 4.125209 7.010345 2.655638 4.516122 3.386848 4.251595 4.369538 3.263541 5.404964 3.891038 2.272874 3.226708 5.129455 4.734927 5.316877 5.244922 6.695646 5.957831 3.887053 5.130086 7.750107 7.696793 3.625911 2.370276 5.211426 5.028300 3.514947 0.000000 7.213757 5.600275 1.023013 2.963816 4.357581 2.915117 4.739986 2.142975 3.578532 4.796931 3.466081 5.311230 6.211115 2.675691 2.873912 6.515248 3.398281 4.424946 3.978937 3.761575 4.402984 2.332143 5.043467 3.892326 3.110648 4.203697 5.541177 5.419681 4.030985 4.371706 5.770113 5.038552 2.334845 3.854536 7.276302 7.144090 4.261515 3.616050 4.803110 5.218641 3.455830 1.706190 0.000000 9.657809 2.606897 4.057584 6.090056 7.263334 4.752814 7.558472 3.546992 5.145916 6.593895 6.286800 8.703124 8.971686 3.949401 5.464034 9.630835 2.206530 7.987380 1.103732 3.444619 2.155869 6.364683 7.190146 4.762404 5.304751 4.563522 6.720441 7.078519 7.335139 6.346477 8.979455 8.983872 5.866675 5.932936 9.988703 10.581884 2.536956 2.529359 8.802115 8.499998 7.234453 4.180657 5.000365 0.000000 9.413256 2.979372 2.750531 5.396917 6.761029 4.330554 7.096601 2.817893 4.856007 6.404090 5.592549 8.080715 8.602405 3.190794 4.564947 9.158240 2.167768 7.233717 1.109020 2.959338 2.136188 5.392581 6.948360 4.705551 4.725655 4.611863 6.785578 6.921344 6.526846 5.949386 8.399565 8.153220 4.662983 5.123615 9.674760 10.008004 3.085871 2.501338 7.927290 7.820314 6.335238 2.981540 3.585323 1.789949 0.000000 9.622431 2.625317 4.316949 4.898993 6.230299 4.562283 7.333930 3.556384 5.969712 7.149300 3.982769 7.153168 8.561139 2.145944 2.727421 8.495983 3.939747 7.874944 3.518757 1.098143 2.191586 5.279239 6.166756 4.422287 6.315721 6.106896 7.213637 8.092801 4.701410 3.970642 6.938381 7.365243 3.372781 2.349312 8.743111 9.389413 4.083883 5.010812 8.237503 8.810326 7.259240 5.241111 4.524957 4.325106 3.884391 0.000000 C18H25NO2 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 0 262.19809999999984 AuxInfo=1/0/N:18,15,11,12,16,19,9,10,17,20,14,21,4,5,6,13,7,8,3,2,1/CRV:10.3,11.3,12.3,16.3,20.1,21.1/rA:46O1O1NCCCCCCCCCC3C3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s6;s7s9;s4;s5;s1s7;s8;s11s14;s12s13;s8;s7;s17;s14;s2s19s20;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s18;s3;s3;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7746536 0.1692444 0.1536551 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= 15576 NPrTT= 78331 LenC2= 14059 LenP2D= 45498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 8.63D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 251 251 251 251 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -904.442212480433 -904.601242968626 -0.159030488193 -904.726234092655 -0.124991124028 -902.130368419035 2.595865673620 -904.533495324846 -2.403126905811 -904.836947993422 -0.303452668576 -904.763254554044 0.073693439378 -904.891660402201 -0.128405848157 -904.903482480940 -0.011822078739 -904.903884338086 -0.000401857146 -904.903961558185 -0.000077220098 -904.903971323732 -0.000009765547 -904.903983198273 -0.000011874541 -904.903983847340 -0.000000649067 -904.903983738658 0.000000108682 -904.903983892319 -0.000000153661 -904.903983909885 -0.000000017566 -904.903983910095 -0.000000000210 -904.903983910224 -0.000000000129 -904.903983910197 0.000000000027 -904.903983910247 -0.000000000049 -904.903983910 21 9.002600470458e+02 -5.659987184358e+03 2.077440138125e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754073. IVT= 224998 IEndB= 224998 NGot= 939524096 MDV= 363659684 LenX= 363659684 LenY= 363591643 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584542479. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 3.77D+02 1.36D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.82D+02 3.56D+00. 138 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 2.93D-01 4.54D-02. 138 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 1.24D-04 6.76D-04. 70 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 1.14D-08 6.96D-06. 5 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 1.44D-12 1.18D-07. 1 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 1.23D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 628 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.078 -3.259 184.179 -10.167 0.097 149.141 415.686 1.760 313.030 -38.593 3.686 292.011 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5657S 2017-07-21T07:57:39.000+02:00 -18.76136 -18.73896 -13.98940 -9.98945 -9.97422 -9.95777 -9.93364 -9.92334 -9.91592 -9.91529 -9.91459 -9.91343 -9.91254 -9.90999 -9.90918 -9.90580 -9.90464 -9.90449 -9.90287 -9.90252 -9.89546 -0.95660 -0.93054 -0.83403 -0.79641 -0.75911 -0.73582 -0.72770 -0.70405 -0.67802 -0.65900 -0.64956 -0.62136 -0.60385 -0.58200 -0.56666 -0.55055 -0.52577 -0.50798 -0.50557 -0.47470 -0.46422 -0.44997 -0.44079 -0.43161 -0.42750 -0.41933 -0.41410 -0.40457 -0.39867 -0.39123 -0.38557 -0.38295 -0.36969 -0.36367 -0.35944 -0.35790 -0.35474 -0.34795 -0.34610 -0.33988 -0.33196 -0.32436 -0.32287 -0.31688 -0.31161 -0.30558 -0.30101 -0.30003 -0.29389 -0.29032 -0.28329 -0.27526 -0.25798 -0.23245 -0.19902 -0.19282 -0.18572 -0.08696 -0.06970 0.01675 0.03619 0.05852 0.06654 0.07350 0.08221 0.08733 0.08865 0.09618 0.10231 0.10903 0.11228 0.11372 0.11851 0.11976 0.12402 0.12737 0.13571 0.13627 0.14091 0.14790 0.15093 0.15233 0.15829 0.16509 0.16607 0.16918 0.17304 0.17797 0.18358 0.18468 0.19209 0.19728 0.20161 0.20566 0.21235 0.21543 0.21783 0.22165 0.22558 0.23204 0.23832 0.24046 0.24495 0.25355 0.26435 0.27735 0.27788 0.28411 0.29120 0.29398 0.30229 0.30969 0.31611 0.32493 0.32895 0.33971 0.34361 0.34688 0.34757 0.35424 0.36460 0.36524 0.37617 0.38182 0.38402 0.39757 0.40694 0.41041 0.42044 0.43115 0.43336 0.43946 0.44818 0.45615 0.46058 0.46736 0.47793 0.48168 0.49137 0.49862 0.50197 0.51025 0.51166 0.52187 0.52965 0.53792 0.54872 0.55293 0.56467 0.56795 0.58577 0.59645 0.60437 0.62246 0.63366 0.63772 0.66018 0.67129 0.70048 0.71883 0.72600 0.73372 0.75357 0.80164 0.80715 0.82014 0.82545 0.84917 0.85528 0.86208 0.86896 0.87750 0.87951 0.89057 0.89514 0.92250 0.94093 0.95071 0.95532 0.96968 0.98211 0.98681 0.99431 1.01060 1.01804 1.03652 1.04614 1.06492 1.07090 1.08522 1.09886 1.10311 1.11331 1.12845 1.14100 1.15063 1.16690 1.17066 1.17721 1.19937 1.21517 1.22819 1.24703 1.27642 1.28645 1.30593 1.31977 1.33324 1.35959 1.39414 1.44200 1.45736 1.48160 1.54224 1.59914 1.63820 1.70693 1.71184 22.37251 22.45416 22.52335 22.55796 22.58875 22.59269 22.59962 22.61616 22.64368 22.65539 22.66908 22.67636 22.68146 22.70265 22.72703 22.73656 22.74748 22.76522 31.52804 41.54852 41.56756 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 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.177579 -0.234634 -0.648381 -0.122792 -0.137479 -0.097944 0.310962 0.167347 -0.528844 -0.524431 -0.479613 -0.544262 0.042916 0.579552 -0.649485 -0.509978 -0.535674 -0.797611 -0.518799 -0.589542 0.185326 0.220600 0.222769 0.215494 0.198110 0.238312 0.215805 0.228072 0.224143 0.221181 0.234492 0.216200 0.216145 0.243790 0.249349 0.248764 0.222354 0.216264 0.228944 0.243927 0.228650 0.273339 0.268073 0.237494 0.244953 0.253720 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 O O N C C C C C C C C C C C C C C C C C C -0.177579 -0.234634 -0.106968 0.097808 0.085290 0.117550 0.310962 0.167347 -0.092423 -0.080554 -0.034289 -0.093570 0.042916 0.579552 -0.189550 -0.011864 -0.097056 -0.096091 -0.036352 -0.335822 0.185326 0.00000 -1.34866479e+00 6.70199063e-01 1.08917143e+00 2.58077711e+02 -3.25921791e+00 1.84178752e+02 -1.01666069e+01 9.65106338e-02 1.49141358e+02 -15.0490 -0.0005 0.0007 0.0007 3.6753 10.4759 36.1190 54.0748 70.2820 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6992 53.9995 70.2551 107.1086 125.5584 150.6359 168.4120 184.2435 195.2847 217.5999 221.2232 234.9639 247.6732 264.8078 267.5792 283.2536 296.6751 323.0337 363.3538 382.7995 386.7727 398.1099 423.2223 450.4979 472.4010 492.0646 499.8585 532.1356 536.4972 539.0288 558.3906 573.7305 592.7540 622.6672 657.8849 675.1484 705.7108 760.7102 782.5772 807.3346 822.6046 826.7338 844.2240 861.5356 884.2832 896.5662 919.7038 938.5440 957.4577 966.5898 968.2809 989.4416 1000.3398 1003.8676 1014.3671 1017.5433 1040.1979 1050.3035 1051.9882 1078.5177 1086.3666 1093.9796 1113.8688 1121.1101 1129.0517 1146.2412 1165.8935 1167.9089 1186.2118 1197.0655 1199.8417 1205.3031 1222.5330 1240.9932 1247.7706 1253.3531 1257.5232 1265.5436 1282.7678 1286.5290 1292.0954 1295.0469 1315.8873 1321.0878 1325.6930 1330.3647 1332.8134 1341.4657 1349.5078 1353.0581 1357.5388 1375.1667 1381.9579 1427.6710 1432.0638 1459.1645 1460.8620 1464.5844 1467.3533 1471.2867 1474.0559 1487.4982 1488.1111 1588.9172 1627.3371 1637.4166 1655.5501 2909.1752 2927.2484 2936.6861 2947.5918 2970.8518 2971.8192 2979.3550 2984.5017 2985.3900 2988.0904 2997.3257 3002.7537 3034.3298 3034.9972 3039.3726 3043.0338 3046.3496 3057.5777 3071.3732 3072.7368 3080.2229 3089.5391 3118.8055 3468.6796 3602.0041 6.6609 3.5761 5.2547 2.8664 5.0812 2.1767 2.9052 2.7778 1.8483 1.6942 2.5086 1.6764 1.8832 2.8031 2.7460 2.5909 3.4789 3.1074 2.3518 3.3364 2.7199 3.4313 3.5212 2.8729 2.0321 2.0436 3.4304 2.5984 2.1619 2.2868 3.0410 3.6576 3.6821 4.0248 3.6868 3.3219 2.8658 3.0370 2.2752 2.0936 1.8623 1.9330 2.3930 2.2715 1.8838 1.5319 1.9842 1.7572 1.8262 2.1593 2.2522 2.1258 2.1807 2.3221 2.0448 2.1312 2.1291 2.1674 2.2324 2.4259 2.8290 1.6463 2.1552 2.2048 1.5772 1.9305 2.0527 1.5324 1.5585 1.4094 1.6284 1.9532 1.6520 1.7847 1.3907 1.7158 1.6250 1.5555 1.3774 1.9292 1.4483 1.4097 1.3897 1.5946 1.3667 1.3430 1.5059 1.4622 1.6091 1.4587 1.9869 1.4452 1.2135 1.0804 1.0843 1.0881 1.0707 1.0862 1.0899 1.0834 1.0782 1.0708 1.0667 9.8123 1.2617 4.1028 12.0529 1.0801 1.0803 1.0677 1.0826 1.0621 1.0619 1.0618 1.0598 1.0642 1.0365 1.0594 1.0665 1.0972 1.0957 1.0964 1.1000 1.1018 1.0981 1.1016 1.0974 1.0993 1.0988 1.0914 1.0440 1.0985 0.0050 0.0061 0.0153 0.0194 0.0472 0.0291 0.0485 0.0556 0.0415 0.0473 0.0723 0.0545 0.0681 0.1158 0.1158 0.1225 0.1804 0.1910 0.1829 0.2881 0.2397 0.3204 0.3716 0.3435 0.2672 0.2915 0.5050 0.4335 0.3666 0.3915 0.5586 0.7093 0.7622 0.9194 0.9402 0.8921 0.8409 1.0354 0.8210 0.8040 0.7425 0.7784 1.0049 0.9934 0.8679 0.7255 0.9889 0.9120 0.9863 1.1886 1.2441 1.2262 1.2857 1.3787 1.2396 1.3001 1.3573 1.4087 1.4556 1.6625 1.9671 1.1609 1.5754 1.6327 1.1846 1.4944 1.6439 1.2315 1.2921 1.1899 1.3812 1.6718 1.4548 1.6194 1.2757 1.5880 1.5140 1.4678 1.3354 1.8813 1.4246 1.3930 1.4177 1.6397 1.4152 1.4005 1.5761 1.5503 1.7266 1.5734 2.1575 1.6102 1.3655 1.2975 1.3101 1.3650 1.3462 1.3727 1.3826 1.3818 1.3803 1.3959 1.3917 14.5957 1.9687 6.4811 19.4638 5.3860 5.4542 5.4251 5.5420 5.5231 5.5254 5.5531 5.5620 5.5882 5.4528 5.6078 5.6655 5.9519 5.9463 5.9676 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