Gaussian 09 GINC-KIMIK2034 CBGUSER 000031317 EM64L-G09RevD.01 1-May-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 278.1974999999998 0 1 AuxInfo=1/0/N:18,22,19,11,14,21,9,15,13,16,6,8,12,20,10,17,7,5,4,2,3,1/CRV:3.3,6.3,10.3,14.3,15.3,16.3/rA:45OOONCCCCCC3CCCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s4s6;s5;s5;s6;s2s7;s8;s11s12;s4s9;s10s13;s1s10;s4;s16;s3s17;s19s20;s3;s6;s7;s8;s9;s9;s11;s11;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s19;s2;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14175.inp" -scrdir="/scratch/" chk=000031317.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 000031317 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 18 19 19 20 21 22 22 22 7 17 12 41 20 22 8 15 18 6 7 9 10 8 11 23 12 24 13 25 15 26 27 16 17 14 28 29 14 30 16 31 32 33 34 35 36 19 20 37 38 39 21 40 21 42 43 44 45 1.4707 1.3784 1.4292 0.9723 1.3547 1.4285 1.4684 1.5158 1.454 1.511 1.5361 1.5907 1.521 1.5709 1.5279 1.0992 1.5587 1.097 1.5501 1.1052 1.6163 1.0961 1.0973 1.4149 1.3783 1.5378 1.0963 1.094 1.5355 1.0969 1.5493 1.0964 1.0952 1.0965 1.097 1.096 1.0984 1.3912 1.3775 1.0965 1.0959 1.0962 1.4132 1.086 1.4072 1.0884 1.0946 1.0946 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 20 8 8 15 6 6 6 7 7 9 5 5 5 8 8 11 1 1 1 5 5 12 4 4 4 6 6 13 5 5 5 15 15 26 5 5 16 6 6 6 14 14 28 2 2 2 7 7 14 8 8 8 16 16 31 11 11 11 12 12 33 4 4 4 9 9 35 10 10 13 1 1 10 4 4 4 37 37 38 16 16 21 3 3 17 19 19 20 3 3 3 43 43 44 1 2 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 17 41 22 15 18 18 7 9 10 9 10 10 8 11 23 11 23 23 5 12 24 12 24 24 6 13 25 13 25 25 15 26 27 26 27 27 16 17 17 14 28 29 28 29 29 7 14 30 14 30 30 16 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 13 19 19 10 20 20 37 38 39 38 39 39 21 40 40 17 21 21 20 42 42 43 44 45 44 45 45 103.1215 107.7619 117.1286 107.2864 112.821 112.7874 119.4872 105.4484 106.1627 115.3342 95.997 114.1178 99.6847 114.1258 109.209 120.323 110.8811 102.5828 106.7775 110.3081 107.547 115.4227 109.2304 107.3103 109.6425 138.4387 93.9872 111.5922 95.5924 87.067 114.251 110.273 109.8147 106.9598 107.8713 107.406 127.2977 109.3863 122.9042 108.5298 109.5922 113.2486 109.5095 109.2074 106.7033 112.5353 108.3703 105.0403 114.1883 107.4358 108.8172 104.9143 114.1887 109.8515 109.3167 109.0538 109.3467 112.6004 108.4331 109.2213 110.0646 109.2078 107.1617 116.1362 108.2356 110.0594 108.4041 107.0638 106.5282 118.8391 116.9344 124.2186 112.2054 127.0371 120.3848 111.2616 113.4573 109.7113 108.7327 105.8537 107.4785 119.7433 120.6473 119.6085 121.6246 120.4521 117.8604 121.8763 118.6149 119.4752 110.4436 110.4399 108.2541 110.1562 108.7498 108.7395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 7 7 41 41 41 22 22 20 20 20 15 15 15 18 18 18 8 8 8 18 18 18 8 8 8 15 15 15 7 7 7 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 7 7 7 10 10 10 6 6 7 7 9 9 5 5 5 11 11 11 23 23 23 5 5 5 8 8 8 23 23 23 1 1 1 5 5 5 24 24 24 4 4 4 6 6 6 25 25 25 5 5 5 26 26 26 27 27 27 5 5 17 17 5 5 16 16 6 6 6 28 28 28 29 29 29 2 2 2 7 7 7 30 30 30 8 8 31 31 32 32 10 10 13 13 1 1 10 10 16 16 40 40 3 3 17 17 1 1 1 1 1 2 2 2 3 3 3 3 3 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 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 7 7 7 17 17 12 12 12 20 20 22 22 22 8 8 8 8 8 8 15 15 15 15 15 15 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 12 24 10 20 7 14 30 17 21 43 44 45 6 13 25 6 13 25 9 35 36 9 35 36 37 38 39 37 38 39 8 11 23 8 11 23 8 11 23 1 12 24 1 12 24 1 12 24 15 26 27 15 26 27 15 26 27 16 17 16 17 16 17 4 13 25 4 13 25 4 13 25 14 28 29 14 28 29 14 28 29 2 14 30 2 14 30 2 14 30 16 31 32 16 31 32 16 31 32 4 35 36 4 35 36 4 35 36 13 19 13 19 1 20 1 20 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 10 19 10 19 10 19 21 40 21 40 3 21 3 21 20 42 20 42 19 42 19 42 32.7748 -93.3588 149.9124 -16.4388 156.5032 -174.738 58.0173 -58.1604 90.0077 -92.9372 60.5919 -61.5067 179.5499 -41.8693 130.6674 -139.2581 82.9533 -104.51 -14.4355 -20.0652 -142.2016 101.7469 -144.9081 92.9555 -23.096 64.5251 -58.4654 -178.6806 -173.7088 63.3007 -56.9145 166.3282 36.7133 -77.4172 -61.8918 168.4932 54.3628 59.5391 -70.0758 175.7937 -146.4956 -23.4936 97.4854 86.1831 -150.8149 -29.8359 -34.1028 88.8992 -150.1218 5.7174 -114.7774 127.0549 139.8126 19.3179 -98.8499 -110.3958 129.1095 10.9418 -25.1971 147.5401 -148.2731 24.4641 90.4997 -96.7631 91.3882 -83.2943 -172.3465 -143.1482 42.1693 -46.883 -23.5941 161.7234 72.6712 -54.2506 -173.7995 67.1913 -172.6419 67.8091 -51.2001 63.7412 -55.8077 -174.8169 26.7113 150.7968 -88.4266 -94.3991 29.6863 150.4629 143.5872 -92.3274 28.4493 -117.4551 122.8813 -0.3681 54.985 -64.6787 172.0719 149.8418 30.1781 -93.0713 41.0545 163.1019 -82.3308 163.3774 -74.5752 39.9921 -81.3498 40.6976 155.2649 -1.6795 177.3391 -173.5137 5.5048 -6.2669 -179.7381 166.8536 -6.6176 62.022 -175.9417 -59.4804 -178.3773 -56.341 60.1203 -61.8688 60.1675 176.6289 75.9961 -45.1132 -162.4939 -50.2931 -171.4023 71.2169 -170.2986 68.5922 -48.7886 -12.2684 168.7897 110.598 -68.3439 -129.8999 51.1582 -1.1614 179.1756 177.799 -1.8641 7.825 -169.3036 -179.753 3.1185 -2.0323 -179.9133 177.6343 -0.2468 -176.069 1.7943 1.0947 178.958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 80731 LenC2= 14622 LenP2D= 47456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.15D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00202 0.00296 0.00538 0.00565 0.00620 0.00651 0.00693 0.00955 0.01219 0.01290 0.01404 0.01875 0.01950 0.02005 0.02068 0.02086 0.02202 0.02236 0.02296 0.02637 0.03035 0.03416 0.03712 0.03833 0.03992 0.04351 0.04391 0.04539 0.04606 0.04799 0.04849 0.05034 0.05141 0.05580 0.05695 0.05912 0.06143 0.06216 0.06710 0.06800 0.07086 0.07418 0.07533 0.07655 0.07745 0.08075 0.08176 0.08446 0.08869 0.09072 0.09157 0.09211 0.09880 0.09995 0.10249 0.10390 0.11226 0.12320 0.13457 0.15048 0.15695 0.15898 0.15961 0.16000 0.16011 0.16050 0.16161 0.16357 0.16645 0.16803 0.17445 0.17624 0.18285 0.20306 0.20687 0.22462 0.22867 0.23083 0.23806 0.23939 0.24847 0.25023 0.25470 0.25678 0.26764 0.27347 0.27760 0.28174 0.28840 0.28914 0.29500 0.30054 0.32200 0.33128 0.33436 0.33815 0.33905 0.34002 0.34016 0.34029 0.34039 0.34068 0.34082 0.34093 0.34107 0.34126 0.34163 0.34187 0.34213 0.34330 0.34449 0.34726 0.34876 0.35155 0.35304 0.36322 0.37894 0.38581 0.40551 0.41474 0.42684 0.43599 0.44357 0.45775 0.47252 0.51206 0.52769 0.63005 RFO step: Lambda=-2.06366942D-08. 1 2 0.00020109 0.00000004 0.00000006 0.00000006 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 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0.00011 0.00012 0.00005 0.00008 0.00009 0.00010 0.00013 0.00014 0.00000 0.00011 0.00003 0.00014 0.00002 0.00013 0.00005 0.00003 -0.00005 -0.00008 -0.00006 0.00019 -0.00022 0.00003 -0.00004 -0.00002 -0.00002 0.00001 0.00023 0.00020 0.00000 -0.00002 2.85629 2.70349 2.78667 1.87295 2.65240 2.78700 2.83410 2.78603 2.77534 2.92650 2.94862 2.97805 2.87937 2.95457 2.90985 2.09812 2.94661 2.08470 2.94401 2.10922 2.92305 2.09453 2.08536 2.64117 2.65328 2.92237 2.09227 2.08921 2.92611 2.10013 2.87773 2.10005 2.09193 2.09515 2.09760 2.09177 2.12156 2.68680 2.66545 2.08891 2.11809 2.08936 2.66866 2.07217 2.69293 2.06935 2.08585 2.08743 2.08071 1.82217 1.88431 2.04934 2.02808 1.98532 1.99471 2.05963 1.89320 1.90182 1.93630 1.73376 1.93298 1.85135 1.95285 1.90315 2.01789 1.87165 1.86356 1.81438 1.92407 1.83910 2.02435 1.96004 1.89199 1.91729 1.89591 1.91432 1.97708 1.87278 1.88566 1.95663 1.91859 1.90292 1.89339 1.91392 1.87670 2.21949 1.90326 2.15907 1.89997 1.92213 1.93474 1.92577 1.89982 1.88139 1.89732 1.92527 1.90157 1.93706 1.88757 1.91429 1.95908 1.91520 1.88529 1.90696 1.93715 1.85733 1.94007 1.93609 1.91720 1.89811 1.91138 1.85909 1.93458 1.88189 1.96726 1.90486 1.92202 1.85004 2.06756 2.02670 2.18468 1.93742 2.23955 2.10452 1.92023 1.98330 1.91888 1.87770 1.87750 1.88275 2.10590 2.09813 2.07891 2.22592 2.02681 2.03045 2.13501 2.10776 2.03920 1.93986 1.93247 1.82851 1.90190 1.92781 1.93288 0.55907 -1.62170 2.62354 -0.29765 2.78089 -3.13446 1.02108 -1.08114 -0.34514 2.79153 1.17764 -0.93883 -3.02328 0.08915 2.26050 -1.96525 2.45997 -1.65186 0.40557 -0.96846 -3.05245 1.19488 2.94798 0.86400 -1.17186 0.88189 -1.22459 2.94658 -3.01542 1.16128 -0.95073 2.88804 0.67289 -1.38461 -1.17521 2.89283 0.83533 0.93057 -1.28458 2.94110 -2.63655 -0.52156 1.66739 1.44748 -2.72071 -0.53176 -0.58717 1.52782 -2.56641 0.31830 -1.78912 2.44089 2.60721 0.49979 -1.55339 -1.76806 2.40771 0.35453 -0.49523 2.59139 -2.66008 0.42654 1.58594 -1.61063 0.97743 -1.14611 3.05749 -3.13032 1.02932 -1.05027 -1.05445 3.10519 1.02561 -0.97041 -3.08384 1.11882 -3.09226 1.07749 -1.00304 1.11060 -1.00283 -3.08336 0.59483 2.71527 -1.46736 -1.46040 0.66004 2.76059 2.59958 -1.56317 0.53739 -1.35071 2.80855 0.79057 0.78477 -1.33915 2.92606 2.85693 0.73301 -1.28497 0.72382 2.79397 -1.46517 2.84576 -1.36728 0.65677 -1.39244 0.67770 2.70175 0.13108 -3.10419 -2.94804 0.09988 -0.09594 3.10311 2.99299 -0.09115 1.16833 -3.00058 -0.94991 -3.00365 -0.88938 1.16130 -0.94245 1.17182 -3.06069 1.10925 -1.02715 -3.05229 -0.99472 -3.13112 1.12692 -3.07936 1.06743 -0.95772 -0.25497 2.98955 1.87365 -1.16502 -2.36667 0.87785 -0.03453 3.13094 3.00629 -0.11142 0.07592 -3.06074 -3.13405 0.01248 -0.03922 -3.12597 3.07876 -0.00799 -3.08723 0.00156 0.05001 3.13880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000005 0.001055 0.000201 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.671259e-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 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 18 19 19 20 21 22 22 22 7 17 12 41 20 22 8 15 18 6 7 9 10 8 11 23 12 24 13 25 15 26 27 16 17 14 28 29 14 30 16 31 32 33 34 35 36 19 20 37 38 39 21 40 21 42 43 44 45 1.5115 1.4306 1.4746 0.9911 1.4036 1.4749 1.4997 1.4743 1.4686 1.5487 1.5603 1.5759 1.5237 1.5635 1.5398 1.1103 1.5593 1.1032 1.5579 1.1162 1.5468 1.1084 1.1035 1.3976 1.4041 1.5465 1.1072 1.1056 1.5484 1.1113 1.5228 1.1113 1.107 1.1087 1.11 1.1069 1.1227 1.4218 1.4105 1.1054 1.1208 1.1056 1.4122 1.0965 1.425 1.0951 1.1038 1.1046 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 12 20 8 8 15 6 6 6 7 7 9 5 5 5 8 8 11 1 1 1 5 5 12 4 4 4 6 6 13 5 5 5 15 15 26 5 5 16 6 6 6 14 14 28 2 2 2 7 7 14 8 8 8 16 16 31 11 11 11 12 12 33 4 4 4 9 9 35 10 10 13 1 1 10 4 4 4 37 37 38 16 16 21 3 3 17 19 19 20 3 3 3 43 43 44 1 2 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 17 41 22 15 18 18 7 9 10 9 10 10 8 11 23 11 23 23 5 12 24 12 24 24 6 13 25 13 25 25 15 26 27 26 27 27 16 17 17 14 28 29 28 29 29 7 14 30 14 30 30 16 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 13 19 19 10 20 20 37 38 39 38 39 39 21 40 40 17 21 21 20 42 42 43 44 45 44 45 45 104.3999 107.9617 117.4161 116.2058 113.7552 114.2933 118.0063 108.4749 108.9689 110.9427 99.3348 110.7495 106.0733 111.8916 109.0449 115.6136 107.2394 106.7733 103.9558 110.2389 105.3721 115.9852 112.3037 108.4056 109.8535 108.6187 109.6838 113.2793 107.3055 108.0427 112.1073 109.9294 109.0265 108.4854 109.6569 107.5278 127.1666 109.0494 123.706 108.8621 110.1304 110.8507 110.3394 108.8525 107.7943 108.7083 110.3077 108.9504 110.9855 108.1509 109.6828 112.25 109.7304 108.0169 109.259 110.9933 106.417 111.157 110.9318 109.8458 108.7535 109.5141 106.5185 110.8444 107.8256 112.7184 109.1397 110.1204 105.9984 118.461 116.1209 125.1757 111.0067 128.3166 120.5802 110.0233 113.6361 109.9425 107.583 107.5723 107.8721 120.659 120.2138 119.1132 127.5309 116.1332 116.3354 122.3275 120.7651 116.8374 111.1459 110.7195 104.7694 108.9682 110.4567 110.7465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 17 17 17 7 7 41 41 41 22 22 20 20 20 15 15 15 18 18 18 8 8 8 18 18 18 8 8 8 15 15 15 7 7 7 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 7 7 7 10 10 10 6 6 7 7 9 9 5 5 5 11 11 11 23 23 23 5 5 5 8 8 8 23 23 23 1 1 1 5 5 5 24 24 24 4 4 4 6 6 6 25 25 25 5 5 5 26 26 26 27 27 27 5 5 17 17 5 5 16 16 6 6 6 28 28 28 29 29 29 2 2 2 7 7 7 30 30 30 8 8 31 31 32 32 10 10 13 13 1 1 10 10 16 16 40 40 3 3 17 1 1 1 1 1 2 2 2 3 3 3 3 3 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 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 7 7 7 17 17 12 12 12 20 20 22 22 22 8 8 8 8 8 8 15 15 15 15 15 15 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 12 24 10 20 7 14 30 17 21 43 44 45 6 13 25 6 13 25 9 35 36 9 35 36 37 38 39 37 38 39 8 11 23 8 11 23 8 11 23 1 12 24 1 12 24 1 12 24 15 26 27 15 26 27 15 26 27 16 17 16 17 16 17 4 13 25 4 13 25 4 13 25 14 28 29 14 28 29 14 28 29 2 14 30 2 14 30 2 14 30 16 31 32 16 31 32 16 31 32 4 35 36 4 35 36 4 35 36 13 19 13 19 1 20 1 20 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 10 19 10 19 10 19 21 40 21 40 3 21 3 21 20 42 20 42 19 42 19 32.0377 -92.9079 150.3248 -17.0565 159.3396 -179.5647 58.5319 -61.9177 -19.7885 159.9441 67.4842 -53.7753 -173.2075 5.1074 129.5124 -112.6068 140.9645 -94.6304 23.2503 -55.484 -174.8877 68.4654 168.8926 49.4889 -67.158 50.5201 -70.1739 168.8181 -172.7604 66.5456 -54.4623 165.4717 38.5569 -79.3304 -67.3329 165.7523 47.865 53.3191 -73.5957 168.517 -151.0689 -29.8928 95.5293 82.9262 -155.8977 -30.4756 -33.6473 87.5289 -147.0491 18.2417 -102.5091 139.852 149.387 28.6363 -89.0027 -101.3007 137.9486 20.3096 -28.3822 148.4776 -152.417 24.4428 90.8629 -92.2773 55.9987 -65.6612 175.1813 -179.3598 58.9803 -60.1772 -60.4224 177.9177 58.7602 -55.5969 -176.69 64.1072 -177.167 61.74 -57.4629 63.6391 -57.4539 -176.6568 34.0906 155.5805 -84.063 -83.6623 37.8275 158.1841 148.9537 -89.5564 30.8001 -77.3897 160.9199 45.3008 44.9597 -76.7307 167.6502 163.6925 42.0021 -73.617 41.4635 160.075 -83.9586 163.046 -78.3425 37.6239 -79.7847 38.8267 154.7931 7.5167 -177.8445 -168.9147 5.724 -5.4975 177.7866 171.4946 -5.2213 66.9359 -171.9246 -54.4285 -172.0991 -50.9596 66.5365 -54.0018 67.1377 -175.3662 63.5514 -58.8573 -174.8903 -56.9961 -179.4047 64.5623 -176.4396 61.1518 -54.8813 -14.6087 171.2822 107.3506 -66.7585 -135.6014 50.2895 -1.9814 179.3881 172.2509 -6.3795 4.3537 -175.3784 -179.5548 0.7131 -2.2443 -179.1036 176.401 -0.4582 -176.898 0.0776 2.8654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1974999999998 AuxInfo=1/0/N:18,22,19,11,14,21,9,15,13,16,6,8,12,20,10,17,7,5,4,2,3,1/CRV:3.3,6.3,10.3,14.3,15.3,16.3/rA:45OOONCCCCCC3CCCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s4s6;s5;s5;s6;s2s7;s8;s11s12;s4s9;s10s13;s1s10;s4;s16;s3s17;s19s20;s3;s6;s7;s8;s9;s9;s11;s11;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s19;s2;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.690790 0.000000 2.922605 4.059598 0.000000 5.429735 6.180756 7.295785 0.000000 2.413845 3.405628 4.744775 3.099553 0.000000 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AuxInfo=1/0/N:18,22,19,11,14,21,9,15,13,16,6,8,12,20,10,17,7,5,4,2,3,1/CRV:3.3,6.3,10.3,14.3,15.3,16.3/rA:45OOONCCCCCC3CCCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s4s6;s5;s5;s6;s2s7;s8;s11s12;s4s9;s10s13;s1s10;s4;s16;s3s17;s19s20;s3;s6;s7;s8;s9;s9;s11;s11;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s19;s2;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.685174 0.000000 3.153717 4.231722 0.000000 5.068253 5.850995 6.856525 0.000000 2.420126 3.295714 4.906310 2.848582 0.000000 3.816506 3.744807 6.143223 2.507235 1.548654 0.000000 1.511550 2.465958 4.533267 4.387669 1.560324 2.665009 0.000000 4.771746 4.862032 6.546638 1.499698 2.486680 1.563487 3.940662 0.000000 3.158684 4.765392 5.581291 2.487745 1.575923 2.535475 2.583789 2.985872 0.000000 2.336240 3.148051 3.777684 3.268888 1.523699 2.500808 2.351070 2.807439 2.550808 0.000000 4.164137 3.011940 6.301660 3.915836 2.558833 1.539823 3.002413 2.626226 3.910398 3.131960 0.000000 2.519293 1.474632 5.046433 5.317957 2.645364 3.055521 1.559283 4.472052 3.971800 3.201069 2.552983 0.000000 4.806778 4.726810 5.809442 2.483572 3.051010 2.607098 4.380127 1.557929 3.791020 2.510177 3.165632 4.813698 0.000000 3.845477 2.481354 6.327875 5.011636 2.946168 2.510436 2.560935 3.952907 4.265258 3.751760 1.546462 1.548432 4.552846 0.000000 4.639766 5.866637 6.872000 1.474285 2.590516 2.688668 3.891918 2.524942 1.546771 3.487491 4.226142 5.052931 3.664296 4.914752 0.000000 3.668281 3.963254 4.298023 3.156157 2.616903 2.959813 3.677127 2.557889 3.467771 1.397643 3.480885 4.270011 1.522825 4.515154 3.918951 0.000000 1.430582 2.866680 2.524270 4.556201 2.385273 3.660197 2.325268 4.199310 3.246789 1.404054 4.049277 3.171501 3.827573 4.227235 4.516783 2.470370 0.000000 6.532927 7.223357 8.178077 1.468640 4.302594 3.730519 5.830828 2.486056 3.819674 4.666186 5.007344 6.693208 3.317901 6.207982 2.472240 4.301169 5.969135 0.000000 4.218547 4.499774 3.721093 4.402568 3.856133 4.353588 4.644921 3.916384 4.631509 2.392629 4.677682 5.157746 2.614407 5.609654 5.177550 1.421796 2.807517 5.404578 0.000000 2.557000 3.584960 1.403641 5.520931 3.728691 4.876247 3.686207 5.166254 4.493603 2.444578 5.128478 4.301487 4.411638 5.387275 5.666871 2.899718 1.410507 6.832835 2.485432 0.000000 3.785687 4.345850 2.400614 5.405232 4.265887 5.117678 4.638653 5.006331 5.024221 2.757878 5.365116 5.168427 3.890672 5.972533 5.895900 2.462434 2.409068 6.538778 1.412210 1.425027 0.000000 2.911827 3.986782 1.474880 7.504363 5.144525 6.439751 4.326315 7.152770 5.847921 4.368473 6.478792 4.686827 6.657170 6.145658 7.291296 5.207784 2.977373 8.912508 4.914366 2.460065 3.720746 0.000000 4.408452 4.474394 7.029632 2.721477 2.180179 1.110278 3.074516 2.169363 2.653398 3.454245 2.142550 3.482299 3.535090 2.731416 2.520425 4.005268 4.514746 3.747364 5.414590 5.815938 6.154087 7.200630 0.000000 2.094238 3.349452 5.247563 4.790519 2.226685 3.240931 1.103172 4.569698 2.661172 3.291412 3.718585 2.175915 5.246399 3.037189 3.969282 4.634969 3.205808 6.176748 5.637096 4.546780 5.590488 4.850524 3.292138 0.000000 5.766051 5.522170 7.565061 2.150003 3.451469 2.174511 4.797544 1.116151 3.934417 3.856985 2.855066 5.102524 2.179470 4.268975 3.210453 3.483624 5.239251 2.530384 4.758535 6.181964 5.939428 8.156586 2.456944 5.372816 0.000000 3.291906 5.041570 6.032571 3.412336 2.214235 3.143528 2.617487 3.891781 1.108384 3.396876 4.382529 4.016919 4.827089 4.383061 2.169833 4.479133 3.810101 4.627385 5.611870 5.112166 5.851438 6.048666 2.957733 2.223094 4.730390 0.000000 3.098062 5.110764 5.022851 2.904582 2.198904 3.387620 3.062020 3.570542 1.103521 2.541368 4.696395 4.549525 4.007959 5.084907 2.181424 3.387766 2.980522 4.164765 4.293982 4.013078 4.526446 5.424268 3.693351 3.217557 4.609561 1.784098 0.000000 5.266519 3.958957 7.349407 4.256372 3.517052 2.184124 4.052734 2.902353 4.698517 4.113264 1.107184 3.511956 3.553790 2.192640 4.706585 4.233041 5.121513 5.084856 5.422209 6.152045 6.254714 7.558413 2.458663 4.660417 2.685129 5.157560 5.551880 0.000000 4.083677 2.605215 5.695709 4.254637 2.852989 2.192072 3.264192 2.880327 4.340591 2.850985 1.105561 2.732797 2.828205 2.172265 4.773646 2.953913 3.683770 5.363408 3.936143 4.527432 4.610253 6.002246 3.077280 4.191816 3.211016 4.956619 4.922299 1.787811 0.000000 2.951917 2.115189 5.501024 6.253609 3.540659 4.015298 2.178556 5.496833 4.656982 4.182120 3.513165 1.111341 5.915987 2.189045 5.809169 5.330182 3.923749 7.625916 6.155404 4.989960 6.013001 4.846853 4.243808 2.321970 6.096981 4.459601 5.225307 4.355837 3.772200 0.000000 5.312095 4.643121 6.179669 3.426557 3.694096 2.995809 4.820966 2.197971 4.688946 3.147929 3.008476 4.904723 1.111292 4.467177 4.597945 2.161097 4.348192 4.113906 2.970640 4.831100 4.233594 6.992808 3.934495 5.756935 2.400725 5.656884 4.996231 3.194602 2.454827 6.009983 0.000000 5.658750 5.789304 6.378525 2.585267 3.925089 3.530770 5.338457 2.172437 4.344163 3.328269 4.218503 5.890978 1.107013 5.632421 3.955060 2.179993 4.588051 2.989912 2.895403 5.003107 4.265436 7.371272 4.324296 6.150574 2.578549 5.427406 4.409915 4.487402 3.908901 6.986658 1.776466 0.000000 4.648641 2.711697 6.873443 5.986462 4.007411 3.484090 3.513727 4.805110 5.369555 4.634036 2.201332 2.175027 5.268333 1.108707 5.985784 5.272759 5.010517 7.114841 6.245484 6.028584 6.573660 6.615103 3.699048 3.975888 4.974138 5.476176 6.164907 2.492504 2.571807 2.516300 4.973548 6.352253 0.000000 4.288522 3.435018 7.077182 5.062251 3.205547 2.702792 2.836259 4.206140 4.201595 4.348405 2.188415 2.185865 5.119386 1.109999 4.727704 5.199849 4.867563 6.180941 6.406743 6.144457 6.799018 6.815371 2.456294 2.919692 4.438859 4.097648 5.152294 2.575301 3.092440 2.488021 5.158059 6.138387 1.777961 0.000000 5.281041 6.810198 7.314574 2.097119 3.515700 3.785266 4.733815 3.445734 2.177271 4.234158 5.324775 6.019532 4.415536 5.987625 1.106919 4.598183 5.139632 2.629301 5.709916 6.178610 6.375104 7.785811 3.600910 4.707448 4.083956 2.620502 2.383868 5.798528 5.825387 6.724713 5.427716 4.486599 7.069561 5.766801 0.000000 5.164548 6.151612 7.694033 2.170808 3.049597 2.789476 4.150914 2.909564 2.201739 4.236797 4.216388 5.138407 4.313830 4.765154 1.122691 4.742531 5.254367 2.845799 6.083261 6.507751 6.816809 7.970165 2.168076 4.045785 3.296295 2.383147 3.079427 4.528149 4.979718 5.791317 5.096010 4.686005 5.796108 4.347649 1.780652 0.000000 6.991828 7.451234 8.306484 2.119095 4.819842 4.159206 6.373833 2.675562 4.589122 4.898679 5.232736 7.113283 3.053476 6.591207 3.416680 4.219389 6.236524 1.105406 5.160497 6.935399 6.421650 9.170639 4.377392 6.867665 2.554135 5.503600 4.838512 5.229102 5.407288 8.118564 3.709837 2.437007 7.411682 6.711178 3.621490 3.863021 0.000000 7.107364 7.614173 9.020796 2.175580 4.757857 3.924857 6.205025 2.888530 4.309291 5.370146 5.103875 6.942631 4.001128 6.248222 2.852189 5.111452 6.693685 1.120848 6.310157 7.669405 7.453649 9.650676 3.665423 6.449753 2.568215 4.944776 4.860129 4.985367 5.630263 7.817572 4.625090 3.811458 7.101201 6.071652 3.086666 2.774234 1.796327 0.000000 6.929849 7.954673 8.473126 2.118259 4.868936 4.569198 6.364761 3.430065 4.065435 5.194394 5.948841 7.399383 4.130859 7.058071 2.697412 4.890949 6.384321 1.105642 5.872644 7.190829 6.912910 9.236896 4.540553 6.615042 3.619046 4.802350 4.210578 6.113649 6.296931 8.289342 5.028919 3.681248 8.021271 6.982878 2.375558 3.171409 1.783912 1.799829 0.000000 5.313167 5.392865 4.567596 4.848047 4.785512 5.060254 5.678161 4.357344 5.503404 3.399033 5.327996 6.108488 2.868880 6.410144 5.831221 2.189304 3.903281 5.609963 1.096546 3.464447 2.168780 5.846012 6.112771 6.676679 5.034539 6.536058 5.170381 5.918954 4.531125 7.133812 3.044529 2.817928 6.976418 7.225912 6.308117 6.738882 5.155389 6.533969 6.072884 0.000000 3.638644 0.991117 4.955134 6.591950 4.149089 4.347410 3.324936 5.474571 5.650584 4.050061 3.308592 2.014515 5.329901 2.634370 6.667845 4.715096 3.829184 7.907786 5.196787 4.415533 5.074204 4.630965 5.014824 4.105189 5.992084 5.892658 6.063712 4.066446 2.872567 2.375999 5.061599 6.404020 2.437368 3.622438 7.655517 6.862187 8.085914 8.222636 8.707328 5.991669 0.000000 4.689570 5.160413 2.553385 6.392180 5.358160 6.193513 5.659335 6.015100 6.072854 3.852829 6.370063 6.117243 4.790983 6.961201 6.926457 3.458093 3.391281 7.444066 2.185305 2.153796 1.095055 3.982027 7.240275 6.595351 6.906881 6.886205 5.499651 7.226824 5.543635 6.906847 5.043047 5.035099 7.487442 7.827975 7.341478 7.876208 7.241621 8.396704 7.769747 2.505931 5.800173 0.000000 2.494397 4.216692 2.137324 7.240365 4.848047 6.264811 3.949277 7.053637 5.320713 4.321884 6.488295 4.568576 6.766518 6.067021 6.824148 5.356877 2.942317 8.660505 5.278785 2.824378 4.204796 1.103784 6.899903 4.258199 8.091583 5.367837 4.874337 7.591889 6.186735 4.634640 7.233590 7.478912 6.653939 6.577877 7.244784 7.465464 9.042263 9.367205 8.908372 6.285118 4.959183 4.621647 0.000000 2.783605 3.132343 2.132661 7.481516 4.939828 6.080096 3.963463 6.934209 5.885520 4.271032 5.883026 3.973111 6.485305 5.420995 7.311552 5.138026 2.984695 8.914690 4.977962 2.721865 3.940087 1.104620 6.839391 4.557007 7.860908 6.068486 5.659917 6.930159 5.388136 4.075024 6.679337 7.314042 5.758499 6.153289 7.942452 7.885679 9.159925 9.567818 9.359563 5.915941 3.652344 4.306829 1.797540 0.000000 3.992062 4.919590 2.053193 8.555888 6.243313 7.534857 5.403984 8.219218 6.903049 5.425699 7.530582 5.691881 7.650137 7.162220 8.348145 6.176757 4.041406 9.946432 5.723269 3.330112 4.420451 1.101068 8.300564 5.874732 9.221969 7.077294 6.420391 8.598170 7.009237 5.759241 7.954982 8.320782 7.559825 7.842472 8.796360 9.045249 10.176732 10.712955 10.237729 6.568477 5.452235 4.436106 1.811135 1.814997 0.000000 0.4626567 0.2622507 0.2180137 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= 260 260 260 260 260 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 80731 LenC2= 14675 LenP2D= 47599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.32D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 261 262 262 262 262 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -978.357634021824 -978.449451564750 -0.091817542926 -978.676598951771 -0.227147387021 -978.689465118434 -0.012866166663 -978.701387687126 -0.011922568692 -978.703019923843 -0.001632236718 -978.703065482128 -0.000045558284 -978.703071947320 -0.000006465192 -978.702940394398 0.000131552923 -978.702940837915 -0.000000443517 -978.702941141214 -0.000000303299 -978.702941714340 -0.000000573126 -978.702941735996 -0.000000021656 -978.702941736588 -0.000000000592 -978.702941736792 -0.000000000204 -978.702941736822 -0.000000000030 -978.702941736812 0.000000000010 -978.702941737 17 9.751651051240e+02 -6.302150156436e+03 2.338777851099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47467996e+00 6.56884431e-01 1.14886794e-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 8 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 -0.009687479 0.012821498 -0.018701780 -0.022556350 -0.028403666 0.005627776 -0.036493996 0.024032783 0.009183732 -0.043765501 -0.019217319 -0.038266359 -0.008208217 -0.007475997 -0.003702291 -0.007234546 0.001471743 -0.003312392 0.019172734 0.021111504 -0.010426452 0.077549454 0.061874265 0.095206274 0.015295322 -0.012135878 0.013093803 0.022458574 -0.022145757 0.014931513 -0.004155752 -0.001918933 0.001201838 0.007809718 0.014237185 -0.002189765 -0.050530869 -0.023061045 -0.055225052 0.008789162 -0.007297167 -0.004752455 -0.015427695 -0.004528731 -0.002393768 0.014424962 0.000894341 -0.006302004 0.002847827 -0.003872557 0.006067462 0.008490783 -0.011052526 -0.006722059 -0.015986121 -0.001836362 0.002565664 0.003779070 -0.019493262 0.011070903 0.003918008 -0.009496440 0.006656847 -0.004870443 -0.003775932 -0.010143636 0.009190878 -0.003638029 -0.004931857 -0.003516837 0.004814933 -0.004696576 0.013587160 0.008718779 0.010455000 0.000602715 0.004259666 -0.005251708 -0.003762809 -0.003251691 -0.000859137 0.006758639 0.000497417 0.003755529 -0.006536122 -0.003749690 0.002461304 0.004526726 0.008831025 -0.010244277 0.006980762 0.004416381 0.001186618 0.002109164 -0.007257712 0.003555940 -0.003167995 0.007648377 0.003007889 0.007025200 0.003759229 -0.004013239 -0.000671283 -0.003286571 -0.007683507 0.006422607 0.008368178 0.000485446 -0.001301161 -0.002636719 0.004553742 0.001363060 0.014918769 0.003876258 0.003624089 -0.000953721 -0.006016975 0.000461685 -0.004462180 0.005426489 -0.002711524 0.009943729 0.010533151 -0.006497292 -0.000027163 -0.000132316 -0.000073148 -0.010466611 -0.001135775 0.004529497 -0.000747972 -0.008922399 -0.004562654 0.003569828 0.001122601 0.095206274 0.017269951 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -978.811807404351 -978.811839496582 -0.000032092231 -978.811596872406 0.000242624175 -978.811596260224 0.000000612182 -978.811597861294 -0.000001601069 -978.811598054771 -0.000000193477 -978.811598115595 -0.000000060825 -978.811598117057 -0.000000001462 -978.811598117285 -0.000000000227 -978.811598117284 0.000000000001 -978.811598117339 -0.000000000055 -978.811598117 11 9.739820387999e+02 -6.296828773076e+03 2.337019338994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 -18.774401 -18.766487 -18.761534 -13.979430 -9.958700 -9.955993 -9.942537 -9.934831 -9.926922 -9.920840 -9.916170 -9.915358 -9.908440 -9.907703 -9.906366 -9.895322 -9.890878 -9.889541 -9.887811 -9.884969 -9.883571 -9.881771 -0.956080 -0.937836 -0.926128 -0.838224 -0.772792 -0.752196 -0.710067 -0.703879 -0.680404 -0.658643 -0.653111 -0.633256 -0.612008 -0.590557 -0.571931 -0.559858 -0.535807 -0.527812 -0.520648 -0.508657 -0.460845 -0.456509 -0.446673 -0.441823 -0.425635 -0.423341 -0.412892 -0.409353 -0.396761 -0.391522 -0.390161 -0.382784 -0.375727 -0.369154 -0.364891 -0.355806 -0.352567 -0.348057 -0.341675 -0.329824 -0.323381 -0.322050 -0.316448 -0.313118 -0.306697 -0.303468 -0.300852 -0.285861 -0.279789 -0.273645 -0.267137 -0.263077 -0.258778 -0.244293 -0.238619 -0.220884 -0.179183 -0.157631 -0.149479 -0.014223 -0.002427 0.026466 0.045720 0.064297 0.074782 0.085477 0.091476 0.094226 0.098277 0.102152 0.114646 0.115583 0.118163 0.121906 0.127467 0.129663 0.135324 0.139978 0.142236 0.150550 0.154964 0.158984 0.164913 0.165191 0.171728 0.174691 0.177454 0.181312 0.187609 0.191355 0.197260 0.200451 0.200931 0.203542 0.209932 0.214097 0.218322 0.226568 0.228528 0.237708 0.241368 0.243122 0.250823 0.256165 0.261508 0.264924 0.267976 0.276998 0.284973 0.294148 0.305400 0.310072 0.316023 0.321605 0.330158 0.334823 0.342440 0.346372 0.352880 0.355861 0.359497 0.364986 0.375078 0.381058 0.382489 0.388441 0.391682 0.399778 0.402352 0.418152 0.420544 0.427964 0.435448 0.436074 0.439958 0.454825 0.460353 0.472969 0.479791 0.487038 0.496104 0.501698 0.507810 0.522002 0.529517 0.544665 0.553949 0.556620 0.565299 0.583248 0.586072 0.601720 0.609370 0.619116 0.630537 0.649649 0.657630 0.676809 0.701337 0.703547 0.732009 0.741881 0.754492 0.778710 0.786687 0.801211 0.823511 0.832766 0.840922 0.852491 0.873181 0.875502 0.887293 0.899627 0.913186 0.921305 0.928665 0.933026 0.968700 0.977594 0.980280 0.997622 1.005735 1.016288 1.021038 1.038171 1.047453 1.058199 1.067075 1.079818 1.089950 1.096243 1.105715 1.116420 1.120515 1.125190 1.131896 1.148455 1.162371 1.176175 1.182517 1.187412 1.203759 1.213185 1.225427 1.246571 1.261322 1.280953 1.290989 1.320589 1.334098 1.362234 1.425468 1.438539 1.441905 1.483452 1.496877 1.586460 1.712557 1.773812 1.809774 1.875513 22.340363 22.475616 22.542581 22.548226 22.581402 22.596996 22.606266 22.620507 22.643189 22.647251 22.676741 22.697784 22.703304 22.710222 22.739241 22.747584 22.774618 22.858616 31.568626 41.524653 41.586641 41.604625 29.116618 29.116783 29.118156 22.048831 15.959953 15.957644 15.955923 15.952787 15.959269 15.958302 15.958566 15.956276 15.957435 15.956941 15.956767 15.956784 15.953639 15.956061 15.956043 15.949610 15.954765 15.954945 2.352606 2.543238 2.576069 1.649359 1.570919 1.510867 1.464843 1.521286 1.610352 1.634408 1.591894 1.610208 1.572637 1.547948 1.470616 1.563596 1.417058 1.459692 1.553798 1.505831 1.469348 1.308298 1.452566 1.347906 1.162972 1.222566 1.376408 1.383510 1.352024 1.242067 1.224211 1.210216 1.277238 1.322703 1.197423 1.261404 1.153731 1.377091 1.317109 1.264929 1.511843 1.288321 1.319927 1.309001 1.413226 1.338113 1.277617 1.877894 1.856083 1.797217 1.668489 1.573011 1.685167 1.873637 1.623418 2.126633 1.566205 1.922632 1.699540 1.539855 1.658483 1.859572 1.524882 1.963216 1.224194 1.232032 1.443690 1.449881 1.336974 1.295893 1.394667 1.528020 1.432690 1.327122 1.239217 1.336127 1.206563 1.238283 1.515739 1.368025 1.671885 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264 265 266 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 1.13242 0.85924 0.94819 0.93430 1.14375 1.04621 1.20819 0.33358 0.26868 0.39546 1.13237 0.85943 0.94554 0.93155 1.19222 1.14860 1.09080 0.43112 0.39312 0.31576 1.13232 0.85938 0.94363 0.90412 1.04341 1.12241 1.26283 0.26675 0.32145 0.41755 1.15931 0.83098 0.82149 0.74111 1.04157 1.09870 0.89291 0.20189 0.25327 0.04413 1.17430 0.81378 0.71556 0.58717 0.87205 0.85691 0.87173 -0.07240 -0.00224 -0.04257 1.17430 0.81398 0.71504 0.64514 0.88106 0.87226 0.87138 0.06550 0.06663 0.03993 1.17451 0.81378 0.73874 0.65519 0.75225 0.84716 0.92512 0.09651 0.05775 0.20783 1.17441 0.81399 0.72625 0.62108 0.89750 0.84459 0.82658 0.14529 0.05727 0.04141 1.17430 0.81403 0.72428 0.65490 0.86691 0.92186 0.86768 0.07098 0.19827 0.15738 1.17428 0.81363 0.74268 0.45091 0.89119 0.86558 0.87361 -0.09061 0.15370 0.09975 1.17425 0.81417 0.71790 0.67411 0.91371 0.87180 0.88659 0.15188 0.10095 0.15199 1.17447 0.81404 0.73861 0.60025 0.81623 0.89674 0.81950 0.07664 0.14185 0.00279 1.17427 0.81407 0.72309 0.66186 0.87058 0.90777 0.89580 0.11152 0.21719 0.19075 1.17430 0.81416 0.72338 0.64830 0.87743 0.88855 0.89205 0.11710 0.14566 0.19634 1.17435 0.81418 0.73067 0.63644 0.89405 0.91029 0.81920 0.12856 0.22435 0.09570 1.17433 0.81381 0.75016 0.41665 0.89216 0.86150 0.85028 -0.05416 -0.05181 -0.05278 1.17434 0.81376 0.76084 0.34167 0.95018 0.80986 0.80733 0.00435 0.05072 0.16425 1.17429 0.81429 0.73532 0.69187 0.82572 0.90733 0.94492 0.12578 0.19526 0.22901 1.17435 0.81404 0.74532 0.56498 0.89917 0.86567 0.85859 0.07112 0.19689 0.24527 1.17438 0.81395 0.76376 0.35175 0.76962 0.91412 0.86995 0.03593 0.08260 0.07786 1.17435 0.81406 0.74757 0.55891 0.92510 0.85935 0.83558 0.08100 0.18382 0.17403 1.17436 0.81430 0.74997 0.68520 0.92550 0.78066 0.92371 0.17746 0.10614 0.18216 0.51845 0.26265 0.51971 0.23817 0.51741 0.27792 0.51483 0.29231 0.51348 0.24366 0.51397 0.28779 0.51126 0.24593 0.51908 0.28006 0.51155 0.27442 0.51109 0.27425 0.51359 0.27216 0.51173 0.28737 0.51593 0.25962 0.51363 0.31396 0.51415 0.26302 0.50951 0.30127 0.51317 0.26052 0.51648 0.25357 0.48993 0.16992 0.51218 0.24724 0.51223 0.25179 0.51129 0.25303 0.51478 0.26396 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 O 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 -0.270019 -0.440512 -0.273861 -0.085351 0.225708 -0.145218 -0.268824 -0.148372 -0.450600 0.025273 -0.457343 -0.081122 -0.566904 -0.477270 -0.427793 0.399847 0.122703 -0.643788 -0.435412 0.146083 -0.353773 -0.519454 0.218907 0.242123 0.204671 0.192860 0.242860 0.198247 0.242808 0.200859 0.214032 0.214658 0.214258 0.200902 0.224453 0.172403 0.222829 0.189218 0.226311 0.229946 0.340149 0.240581 0.235981 0.235679 0.221267 0.00000 1.30985947e+00 1.74964537e+00 3.20008125e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3293 4.4472 0.8134 5.6146 -126.9108 -122.0227 -125.6468 -7.2968 -0.9279 -0.5436 -2.0507 2.8374 -0.7867 -7.2968 -0.9279 -0.5436 -32.3970 68.2958 10.7499 -12.5573 25.3493 -2.9597 -10.0565 12.4725 23.6153 -1.8177 -4114.7938 -2038.1285 -1112.5180 -68.9380 -13.9288 9.2697 40.8785 -79.9606 55.5277 -1059.9023 -868.2352 -485.5070 17.8201 -72.3330 0.8028 0 -978.8115981 4.211E-9 1.14E-5 -1.5246544,2.1095243,-0.5848699,-5.4250056,-0.6898343,-0.4041472 C01 [X(C18H23N1O3)] 1.3098595 1.7496454 0.3200081 @ 0.000027817 0.000041647 -0.000011705 -0.000009882 0.000001991 -0.000001105 0.000021415 0.000018422 0.000006773 -0.000001711 -0.000017867 -0.000013482 0.000007576 0.000000578 -0.000003033 -0.000003518 -0.000002744 0.000001350 -0.000034028 -0.000001599 -0.000012060 -0.000017437 -0.000005161 0.000012362 -0.000015810 0.000004054 0.000010394 0.000006635 0.000001845 -0.000002592 -0.000007737 0.000004295 0.000003306 0.000003052 -0.000006780 -0.000008379 0.000011392 0.000007586 0.000016760 -0.000001762 -0.000003971 -0.000002389 0.000022416 0.000018398 -0.000005401 0.000005436 -0.000000839 -0.000010842 -0.000005488 -0.000053415 0.000029788 0.000023043 0.000004827 0.000003474 -0.000011298 0.000004684 0.000003976 -0.000017182 0.000013568 -0.000045249 0.000011441 -0.000010012 0.000013312 0.000011442 -0.000027640 0.000005386 -0.000002136 0.000000627 -0.000003304 -0.000000100 0.000002049 -0.000002178 -0.000003360 0.000005265 0.000001120 0.000002191 -0.000001126 0.000004095 0.000000606 0.000001496 -0.000002963 -0.000004842 0.000002717 -0.000001451 -0.000004389 0.000004202 -0.000001824 0.000000064 -0.000004251 -0.000004838 -0.000002872 0.000000206 0.000005095 -0.000005093 0.000005576 0.000001816 -0.000004159 -0.000001339 -0.000001468 -0.000004816 0.000003597 -0.000000847 0.000004887 0.000000907 0.000004694 0.000001836 -0.000001223 0.000007673 -0.000001410 0.000007639 0.000002351 -0.000002866 0.000005957 0.000003860 0.000002362 0.000005187 0.000004974 0.000002161 -0.000001091 -0.000001006 -0.000008889 -0.000001469 0.000004808 0.000002065 -0.000004893 -0.000003746 -0.000000043 -0.000009257 -0.000003163 -0.000001579 -0.000002004 -0.000000970 0.000004573 -0.000010637 -0.000003371 278.1974999999998 AuxInfo=1/0/N:18,22,19,11,14,21,9,15,13,16,6,8,12,20,10,17,7,5,4,2,3,1/CRV:3.3,6.3,10.3,14.3,15.3,16.3/rA:45OOONCCCCCC3CCCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s4s6;s5;s5;s6;s2s7;s8;s11s12;s4s9;s10s13;s1s10;s4;s16;s3s17;s19s20;s3;s6;s7;s8;s9;s9;s11;s11;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s19;s2;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000031317 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:18,22,19,11,14,21,9,15,13,16,6,8,12,20,10,17,7,5,4,2,3,1/CRV:3.3,6.3,10.3,14.3,15.3,16.3/rA:45OOONCCCCCC3CCCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s4s6;s5;s5;s6;s2s7;s8;s11s12;s4s9;s10s13;s1s10;s4;s16;s3s17;s19s20;s3;s6;s7;s8;s9;s9;s11;s11;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s19;s2;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27927.inp" -scrdir="/scratch/" chk=000031317-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000031317 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000333 0.000090 0.029059 0.007656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.948450e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2007.0158153592 266 620 266 81 81 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 45 45 45 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 0 278.1974999999998 AuxInfo=1/0/N:18,22,19,11,14,21,9,15,13,16,6,8,12,20,10,17,7,5,4,2,3,1/CRV:3.3,6.3,10.3,14.3,15.3,16.3/rA:45OOONCCCCCC3CCCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s4s6;s5;s5;s6;s2s7;s8;s11s12;s4s9;s10s13;s1s10;s4;s16;s3s17;s19s20;s3;s6;s7;s8;s9;s9;s11;s11;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s19;s2;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.685175 0.000000 3.153718 4.231722 0.000000 5.068253 5.850995 6.856525 0.000000 2.420126 3.295714 4.906311 2.848582 0.000000 3.816505 3.744807 6.143224 2.507235 1.548654 0.000000 1.511550 2.465958 4.533268 4.387669 1.560324 2.665008 0.000000 4.771745 4.862032 6.546638 1.499698 2.486679 1.563487 3.940661 0.000000 3.158684 4.765392 5.581292 2.487746 1.575923 2.535475 2.583789 2.985872 0.000000 2.336240 3.148051 3.777684 3.268888 1.523699 2.500807 2.351070 2.807438 2.550808 0.000000 4.164137 3.011941 6.301661 3.915835 2.558833 1.539822 3.002412 2.626226 3.910397 3.131959 0.000000 2.519294 1.474631 5.046433 5.317957 2.645364 3.055522 1.559284 4.472052 3.971801 3.201068 2.552983 0.000000 4.806778 4.726811 5.809443 2.483571 3.051010 2.607098 4.380126 1.557929 3.791020 2.510177 3.165633 4.813699 0.000000 3.845477 2.481355 6.327876 5.011636 2.946168 2.510436 2.560935 3.952907 4.265258 3.751760 1.546463 1.548433 4.552847 0.000000 4.639765 5.866637 6.872001 1.474286 2.590515 2.688668 3.891917 2.524943 1.546771 3.487491 4.226141 5.052931 3.664296 4.914752 0.000000 3.668281 3.963254 4.298023 3.156157 2.616903 2.959813 3.677126 2.557889 3.467771 1.397642 3.480886 4.270011 1.522826 4.515154 3.918951 0.000000 1.430582 2.866681 2.524270 4.556201 2.385273 3.660198 2.325268 4.199310 3.246789 1.404054 4.049277 3.171502 3.827573 4.227235 4.516784 2.470370 0.000000 6.532926 7.223357 8.178077 1.468639 4.302594 3.730519 5.830827 2.486056 3.819674 4.666185 5.007343 6.693208 3.317900 6.207982 2.472240 4.301169 5.969135 0.000000 4.218546 4.499774 3.721094 4.402568 3.856133 4.353588 4.644921 3.916384 4.631510 2.392629 4.677682 5.157746 2.614407 5.609654 5.177550 1.421796 2.807516 5.404577 0.000000 2.557000 3.584961 1.403641 5.520931 3.728691 4.876247 3.686207 5.166254 4.493603 2.444579 5.128479 4.301487 4.411639 5.387276 5.666871 2.899718 1.410507 6.832835 2.485432 0.000000 3.785687 4.345851 2.400614 5.405233 4.265887 5.117678 4.638652 5.006330 5.024221 2.757879 5.365117 5.168427 3.890672 5.972534 5.895901 2.462434 2.409068 6.538778 1.412210 1.425027 0.000000 2.911827 3.986782 1.474879 7.504363 5.144525 6.439752 4.326316 7.152769 5.847921 4.368474 6.478792 4.686827 6.657170 6.145658 7.291295 5.207783 2.977373 8.912507 4.914366 2.460065 3.720745 0.000000 4.408451 4.474394 7.029632 2.721476 2.180179 1.110278 3.074515 2.169363 2.653398 3.454244 2.142549 3.482299 3.535090 2.731415 2.520424 4.005268 4.514746 3.747363 5.414589 5.815939 6.154087 7.200630 0.000000 2.094237 3.349452 5.247563 4.790519 2.226685 3.240931 1.103172 4.569698 2.661172 3.291412 3.718585 2.175916 5.246399 3.037189 3.969282 4.634968 3.205808 6.176748 5.637096 4.546780 5.590488 4.850524 3.292138 0.000000 5.766051 5.522169 7.565061 2.150003 3.451469 2.174511 4.797543 1.116151 3.934416 3.856984 2.855066 5.102525 2.179469 4.268975 3.210453 3.483623 5.239250 2.530383 4.758534 6.181964 5.939428 8.156586 2.456943 5.372816 0.000000 3.291905 5.041570 6.032571 3.412336 2.214235 3.143528 2.617487 3.891781 1.108384 3.396875 4.382529 4.016919 4.827089 4.383061 2.169832 4.479133 3.810102 4.627384 5.611870 5.112166 5.851438 6.048666 2.957733 2.223094 4.730390 0.000000 3.098061 5.110764 5.022851 2.904582 2.198904 3.387620 3.062020 3.570542 1.103521 2.541368 4.696395 4.549525 4.007958 5.084907 2.181424 3.387766 2.980522 4.164764 4.293982 4.013078 4.526446 5.424267 3.693350 3.217557 4.609560 1.784098 0.000000 5.266518 3.958957 7.349407 4.256371 3.517052 2.184123 4.052733 2.902353 4.698517 4.113263 1.107184 3.511956 3.553790 2.192640 4.706585 4.233041 5.121513 5.084856 5.422209 6.152045 6.254714 7.558413 2.458663 4.660417 2.685130 5.157560 5.551880 0.000000 4.083677 2.605215 5.695710 4.254637 2.852989 2.192072 3.264191 2.880326 4.340590 2.850984 1.105561 2.732797 2.828206 2.172266 4.773646 2.953914 3.683770 5.363407 3.936143 4.527433 4.610253 6.002246 3.077280 4.191816 3.211016 4.956619 4.922299 1.787811 0.000000 2.951918 2.115189 5.501024 6.253609 3.540659 4.015298 2.178557 5.496833 4.656982 4.182119 3.513164 1.111340 5.915987 2.189044 5.809169 5.330182 3.923749 7.625916 6.155404 4.989960 6.013001 4.846854 4.243808 2.321971 6.096981 4.459601 5.225307 4.355837 3.772199 0.000000 5.312094 4.643121 6.179669 3.426556 3.694095 2.995809 4.820965 2.197970 4.688945 3.147928 3.008476 4.904723 1.111292 4.467177 4.597945 2.161097 4.348191 4.113906 2.970639 4.831100 4.233594 6.992808 3.934495 5.756934 2.400724 5.656883 4.996230 3.194602 2.454827 6.009982 0.000000 5.658749 5.789304 6.378525 2.585267 3.925089 3.530770 5.338457 2.172437 4.344163 3.328269 4.218503 5.890979 1.107013 5.632421 3.955061 2.179994 4.588051 2.989912 2.895403 5.003107 4.265436 7.371272 4.324296 6.150574 2.578549 5.427405 4.409914 4.487403 3.908901 6.986658 1.776466 0.000000 4.648642 2.711697 6.873444 5.986462 4.007411 3.484090 3.513727 4.805109 5.369555 4.634035 2.201332 2.175027 5.268334 1.108707 5.985784 5.272759 5.010518 7.114840 6.245483 6.028585 6.573660 6.615103 3.699048 3.975888 4.974138 5.476176 6.164907 2.492503 2.571806 2.516299 4.973548 6.352253 0.000000 4.288522 3.435018 7.077182 5.062251 3.205546 2.702792 2.836258 4.206140 4.201594 4.348405 2.188415 2.185865 5.119386 1.109999 4.727704 5.199850 4.867563 6.180940 6.406743 6.144457 6.799018 6.815371 2.456294 2.919692 4.438859 4.097647 5.152294 2.575301 3.092440 2.488020 5.158058 6.138387 1.777961 0.000000 5.281040 6.810199 7.314574 2.097120 3.515700 3.785266 4.733815 3.445735 2.177271 4.234158 5.324775 6.019532 4.415536 5.987625 1.106919 4.598183 5.139633 2.629300 5.709916 6.178610 6.375104 7.785811 3.600910 4.707448 4.083956 2.620501 2.383868 5.798528 5.825387 6.724713 5.427716 4.486599 7.069562 5.766801 0.000000 5.164547 6.151612 7.694033 2.170808 3.049597 2.789476 4.150914 2.909564 2.201739 4.236797 4.216388 5.138407 4.313829 4.765153 1.122690 4.742531 5.254367 2.845798 6.083261 6.507751 6.816809 7.970165 2.168075 4.045785 3.296294 2.383147 3.079427 4.528149 4.979718 5.791317 5.096009 4.686005 5.796107 4.347649 1.780652 0.000000 6.991828 7.451235 8.306484 2.119095 4.819842 4.159206 6.373833 2.675563 4.589122 4.898679 5.232737 7.113284 3.053475 6.591207 3.416681 4.219390 6.236524 1.105407 5.160497 6.935399 6.421650 9.170639 4.377392 6.867666 2.554136 5.503601 4.838512 5.229103 5.407289 8.118565 3.709837 2.437007 7.411682 6.711178 3.621491 3.863021 0.000000 7.107364 7.614173 9.020797 2.175580 4.757857 3.924857 6.205025 2.888531 4.309291 5.370146 5.103875 6.942631 4.001127 6.248222 2.852190 5.111453 6.693686 1.120848 6.310157 7.669406 7.453650 9.650676 3.665423 6.449753 2.568215 4.944777 4.860130 4.985367 5.630263 7.817572 4.625090 3.811458 7.101201 6.071652 3.086666 2.774234 1.796327 0.000000 6.929848 7.954673 8.473126 2.118259 4.868936 4.569198 6.364760 3.430065 4.065435 5.194393 5.948841 7.399383 4.130858 7.058071 2.697412 4.890949 6.384321 1.105642 5.872644 7.190829 6.912910 9.236896 4.540553 6.615042 3.619045 4.802350 4.210578 6.113649 6.296931 8.289341 5.028919 3.681248 8.021271 6.982878 2.375558 3.171409 1.783912 1.799829 0.000000 5.313167 5.392866 4.567596 4.848047 4.785512 5.060254 5.678160 4.357344 5.503404 3.399033 5.327997 6.108488 2.868880 6.410145 5.831221 2.189304 3.903281 5.609963 1.096546 3.464447 2.168780 5.846011 6.112771 6.676678 5.034538 6.536057 5.170381 5.918955 4.531125 7.133812 3.044529 2.817928 6.976418 7.225912 6.308117 6.738881 5.155389 6.533969 6.072884 0.000000 3.638645 0.991117 4.955134 6.591950 4.149089 4.347409 3.324936 5.474571 5.650583 4.050061 3.308592 2.014514 5.329901 2.634371 6.667845 4.715096 3.829184 7.907785 5.196787 4.415533 5.074204 4.630965 5.014824 4.105189 5.992084 5.892658 6.063712 4.066446 2.872567 2.375999 5.061599 6.404020 2.437368 3.622438 7.655517 6.862186 8.085914 8.222636 8.707328 5.991669 0.000000 4.689570 5.160414 2.553385 6.392180 5.358160 6.193513 5.659335 6.015100 6.072854 3.852829 6.370063 6.117243 4.790982 6.961202 6.926457 3.458092 3.391281 7.444066 2.185305 2.153796 1.095055 3.982027 7.240274 6.595351 6.906881 6.886205 5.499651 7.226824 5.543635 6.906847 5.043047 5.035099 7.487442 7.827975 7.341478 7.876208 7.241621 8.396705 7.769747 2.505931 5.800173 0.000000 2.494397 4.216693 2.137325 7.240366 4.848047 6.264812 3.949277 7.053636 5.320713 4.321885 6.488295 4.568576 6.766518 6.067022 6.824147 5.356877 2.942317 8.660505 5.278786 2.824378 4.204797 1.103784 6.899903 4.258199 8.091582 5.367837 4.874337 7.591888 6.186736 4.634641 7.233590 7.478912 6.653940 6.577876 7.244784 7.465464 9.042263 9.367206 8.908372 6.285118 4.959183 4.621648 0.000000 2.783605 3.132343 2.132661 7.481516 4.939828 6.080097 3.963463 6.934208 5.885520 4.271032 5.883027 3.973111 6.485306 5.420996 7.311552 5.138026 2.984695 8.914690 4.977962 2.721865 3.940087 1.104620 6.839391 4.557007 7.860907 6.068486 5.659917 6.930159 5.388136 4.075024 6.679336 7.314042 5.758499 6.153289 7.942452 7.885678 9.159925 9.567819 9.359562 5.915941 3.652344 4.306829 1.797540 0.000000 3.992062 4.919590 2.053193 8.555889 6.243314 7.534857 5.403985 8.219218 6.903049 5.425700 7.530582 5.691882 7.650138 7.162221 8.348145 6.176757 4.041406 9.946432 5.723269 3.330111 4.420450 1.101068 8.300564 5.874732 9.221969 7.077294 6.420392 8.598170 7.009237 5.759242 7.954981 8.320783 7.559826 7.842472 8.796360 9.045250 10.176733 10.712956 10.237729 6.568477 5.452236 4.436106 1.811135 1.814997 0.000000 C18H23NO3 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 0 278.1974999999998 AuxInfo=1/0/N:18,22,19,11,14,21,9,15,13,16,6,8,12,20,10,17,7,5,4,2,3,1/CRV:3.3,6.3,10.3,14.3,15.3,16.3/rA:45OOONCCCCCC3CCCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s4s6;s5;s5;s6;s2s7;s8;s11s12;s4s9;s10s13;s1s10;s4;s16;s3s17;s19s20;s3;s6;s7;s8;s9;s9;s11;s11;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s19;s2;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4626567 0.2622507 0.2180137 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 80731 LenC2= 14675 LenP2D= 47599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.32D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 261 261 262 262 262 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -978.470836579115 -978.541941949124 -0.071105370009 -978.771284669413 -0.229342720289 -978.787698113969 -0.016413444555 -978.809263511686 -0.021565397717 -978.811452423193 -0.002188911507 -978.811512043574 -0.000059620381 -978.811524114072 -0.000012070498 -978.811571035743 -0.000046921671 -978.811573632917 -0.000002597174 -978.811572917174 0.000000715742 -978.811574277240 -0.000001360066 -978.811574304463 -0.000000027222 -978.811574306046 -0.000000001583 -978.811574306311 -0.000000000265 -978.811574306292 0.000000000019 -978.811574306320 -0.000000000028 -978.811574306 17 9.739820987168e+02 -6.296828718923e+03 2.337019230541e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234544 IEndB= 234544 NGot= 402653184 MDV= 402506303 LenX= 402506303 LenY= 402435106 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652464 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 137 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 3.36D+02 8.73D+00. AX will form 137 AO Fock derivatives at one time. 136 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.17D+02 2.05D+00. 135 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 4.56D-01 4.33D-02. 135 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 2.46D-04 1.18D-03. 81 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.95D-08 1.27D-05. 7 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.65D-12 9.40D-08. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.93D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 633 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.137 -3.804 192.971 6.418 17.484 168.360 395.518 -16.818 339.798 29.606 61.785 313.441 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10859.100S Mon May 1 12:27:16 2017 -18.77440 -18.76649 -18.76153 -13.97943 -9.95869 -9.95598 -9.94254 -9.93484 -9.92693 -9.92084 -9.91617 -9.91534 -9.90844 -9.90770 -9.90636 -9.89533 -9.89089 -9.88954 -9.88782 -9.88497 -9.88358 -9.88178 -0.95608 -0.93783 -0.92613 -0.83822 -0.77279 -0.75220 -0.71007 -0.70388 -0.68041 -0.65864 -0.65311 -0.63326 -0.61201 -0.59056 -0.57193 -0.55986 -0.53581 -0.52781 -0.52065 -0.50866 -0.46084 -0.45651 -0.44667 -0.44182 -0.42564 -0.42334 -0.41289 -0.40936 -0.39676 -0.39152 -0.39016 -0.38279 -0.37573 -0.36915 -0.36489 -0.35581 -0.35257 -0.34806 -0.34167 -0.32983 -0.32338 -0.32205 -0.31645 -0.31312 -0.30669 -0.30347 -0.30085 -0.28586 -0.27979 -0.27364 -0.26714 -0.26308 -0.25878 -0.24429 -0.23862 -0.22089 -0.17919 -0.15763 -0.14948 -0.01422 -0.00244 0.02646 0.04572 0.06430 0.07478 0.08548 0.09148 0.09422 0.09828 0.10215 0.11465 0.11558 0.11816 0.12190 0.12746 0.12966 0.13532 0.13997 0.14223 0.15055 0.15496 0.15898 0.16491 0.16519 0.17173 0.17469 0.17746 0.18131 0.18761 0.19135 0.19725 0.20045 0.20093 0.20354 0.20992 0.21409 0.21833 0.22656 0.22853 0.23771 0.24136 0.24312 0.25081 0.25616 0.26150 0.26493 0.26797 0.27698 0.28497 0.29415 0.30542 0.31007 0.31602 0.32160 0.33016 0.33482 0.34242 0.34637 0.35287 0.35585 0.35950 0.36500 0.37507 0.38106 0.38248 0.38844 0.39170 0.39978 0.40236 0.41814 0.42054 0.42797 0.43543 0.43603 0.43995 0.45481 0.46035 0.47295 0.47977 0.48703 0.49607 0.50169 0.50780 0.52199 0.52952 0.54465 0.55393 0.55663 0.56533 0.58327 0.58608 0.60170 0.60935 0.61913 0.63054 0.64966 0.65763 0.67680 0.70135 0.70356 0.73203 0.74188 0.75452 0.77868 0.78670 0.80121 0.82350 0.83273 0.84090 0.85250 0.87318 0.87549 0.88730 0.89962 0.91319 0.92129 0.92866 0.93303 0.96873 0.97758 0.98028 0.99761 1.00573 1.01628 1.02104 1.03815 1.04744 1.05819 1.06707 1.07981 1.08995 1.09624 1.10573 1.11642 1.12051 1.12520 1.13189 1.14845 1.16236 1.17617 1.18252 1.18740 1.20375 1.21317 1.22541 1.24659 1.26133 1.28097 1.29100 1.32060 1.33410 1.36225 1.42548 1.43853 1.44193 1.48345 1.49688 1.58646 1.71255 1.77381 1.80978 1.87551 22.34036 22.47562 22.54258 22.54823 22.58140 22.59700 22.60626 22.62051 22.64319 22.64725 22.67674 22.69778 22.70330 22.71022 22.73924 22.74759 22.77462 22.85861 31.56863 41.52465 41.58664 41.60462 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 O 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 -0.269988 -0.440438 -0.273831 -0.085271 0.225746 -0.144913 -0.268794 -0.148532 -0.450505 0.025412 -0.457386 -0.081332 -0.567066 -0.477197 -0.427742 0.399979 0.122556 -0.643816 -0.435577 0.146022 -0.353691 -0.519511 0.218761 0.242072 0.204730 0.192830 0.242782 0.198216 0.242818 0.200917 0.214094 0.214711 0.214242 0.200878 0.224435 0.172377 0.222825 0.189206 0.226310 0.229977 0.340137 0.240584 0.235987 0.235710 0.221275 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 O O O N C C C C C C C C C C C C C C C C C C -0.269988 -0.100301 -0.273831 -0.085271 0.225746 0.073848 -0.026722 0.056198 -0.014894 0.025412 -0.016352 0.119586 -0.138261 -0.062077 -0.030930 0.399979 0.122556 -0.005476 -0.205600 0.146022 -0.113107 0.173462 0.00000 -1.18729842e+00 1.82606797e+00 -3.67177072e-01 2.36136682e+02 -3.80386764e+00 1.92971284e+02 6.41763828e+00 1.74838005e+01 1.68360054e+02 -17.9430 -5.2610 -0.0024 0.0007 0.0009 9.5638 37.6906 58.8459 74.4600 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.5086 58.8306 74.4577 95.1721 113.3777 139.5221 173.3509 181.5947 188.6962 208.0687 210.7775 237.3359 244.3294 270.5531 280.0976 292.3328 307.3793 318.6936 334.1006 362.2889 376.7562 401.2815 416.5938 456.9964 460.8990 493.7884 509.9934 515.9529 549.4496 555.3657 572.7944 603.1352 608.8747 622.5908 684.2970 707.9036 726.0437 745.8707 794.8077 796.8769 810.8130 839.2433 852.0229 859.6261 887.3649 909.4594 923.1397 931.7883 933.3986 963.0018 973.6373 979.5501 1005.2218 1011.5914 1025.2966 1050.8153 1073.0052 1077.2654 1084.6108 1091.5106 1110.0544 1115.3036 1116.0277 1127.8381 1146.4236 1151.6778 1159.4805 1169.6977 1170.3614 1175.1870 1191.3879 1207.0979 1215.6085 1228.4101 1243.5908 1246.3541 1255.1503 1271.3439 1291.9612 1292.6662 1313.4732 1317.8286 1323.9019 1334.6787 1340.3572 1351.7861 1354.3267 1359.6845 1369.5400 1391.7291 1405.0414 1414.1764 1436.1514 1437.2782 1448.7560 1451.0361 1455.9595 1464.2453 1465.8033 1467.2116 1469.5554 1477.2883 1490.4276 1495.5468 1603.6794 1639.9010 2810.8176 2842.6714 2892.2169 2948.2762 2954.6228 2959.4935 2971.6006 2983.2720 2984.9920 2992.7861 3008.3775 3011.6221 3018.2957 3020.4325 3052.4536 3057.4320 3062.8965 3066.2206 3085.1045 3119.6074 3123.4486 3159.4860 3551.5755 3.2272 3.3875 3.7148 5.3628 3.4163 2.6218 2.4668 1.8001 1.6369 1.2909 1.1534 3.1417 2.6549 2.6709 4.3800 3.3723 3.1119 3.8106 3.5281 4.1463 2.9621 3.8532 3.8436 4.5314 3.3804 3.0644 3.9216 4.3790 4.1423 3.9137 3.6463 5.4509 3.9117 3.7014 4.8746 4.2884 3.3037 5.4137 1.6076 4.2727 2.0449 3.6201 2.3674 3.1295 4.4136 2.7934 1.7867 1.7896 3.0471 2.0635 4.3850 2.5904 2.2224 2.7652 2.3079 2.3499 2.7071 2.1611 2.1282 2.1767 1.6025 1.2619 1.7833 1.7558 1.5230 2.1635 1.4101 1.6038 1.5809 1.4115 1.6860 1.3890 1.4318 1.4832 2.0929 1.7770 2.1371 1.5902 1.3015 1.9512 1.4847 1.5575 1.3465 1.5236 1.5279 1.4577 1.3967 1.4477 1.4406 1.4719 7.1118 4.8135 1.2314 1.1734 1.1027 1.0953 1.0502 1.0893 1.0914 1.0527 1.0523 1.0574 3.0206 1.0811 9.9020 8.3677 1.0720 1.0587 1.0828 1.0800 1.0672 1.0820 1.0651 1.0632 1.0300 1.0632 1.0711 1.0856 1.0939 1.0996 1.0885 1.1005 1.0989 1.1004 1.1043 1.1042 1.0885 1.0944 1.0661 0.0027 0.0069 0.0121 0.0286 0.0259 0.0301 0.0437 0.0350 0.0343 0.0329 0.0302 0.1043 0.0934 0.1152 0.2025 0.1698 0.1732 0.2280 0.2320 0.3206 0.2477 0.3656 0.3930 0.5576 0.4231 0.4402 0.6010 0.6868 0.7368 0.7112 0.7049 1.1683 0.8544 0.8453 1.3449 1.2662 1.0261 1.7745 0.5984 1.5986 0.7921 1.5023 1.0126 1.3625 2.0476 1.3613 0.8971 0.9155 1.5641 1.1275 2.4491 1.4644 1.3231 1.6672 1.4294 1.5288 1.8364 1.4776 1.4751 1.5280 1.1634 0.9248 1.3087 1.3159 1.1794 1.6907 1.1169 1.2928 1.2758 1.1486 1.4100 1.1925 1.2466 1.3187 1.9070 1.6264 1.9837 1.5143 1.2799 1.9210 1.5092 1.5936 1.3904 1.5991 1.6173 1.5694 1.5094 1.5769 1.5920 1.6798 8.2719 5.6718 1.4964 1.4282 1.3636 1.3588 1.3117 1.3760 1.3817 1.3351 1.3389 1.3596 3.9533 1.4247 15.0040 13.2584 4.9899 5.0403 5.3368 5.5311 5.4890 5.5835 5.5413 5.5750 5.4070 5.6107 5.7116 5.8010 5.8715 5.9104 5.9753 6.0611 6.0739 6.0957 6.1928 6.3312 6.2566 6.4368 7.9231 5.1123 1.2967 0.2781 4.0851 2.9661 1.4462 0.3615 3.0157 4.1916 45.5589 78.4469 0.5435 0.7529 2.4329 3.3795 1.4608 4.5570 2.3423 3.2098 2.0166 0.9618 1.3487 7.6349 10.9234 2.4105 1.6702 0.8517 4.9538 1.4358 3.8221 5.4465 0.7339 2.2638 1.1301 5.7843 2.9586 7.0768 1.9259 23.6962 25.4832 14.9412 42.3693 11.6510 3.1748 3.8309 13.8990 7.5748 5.5145 30.7794 2.1300 37.4116 8.7053 28.2488 44.8904 18.1149 8.0952 48.8125 8.9248 16.1898 10.8221 1.8684 0.3150 7.9046 20.0353 9.1006 14.5468 6.9100 25.0499 5.8181 2.7619 37.3554 1.0673 10.8371 2.3743 53.2858 22.3025 54.5109 16.9575 0.5826 7.2014 8.7477 1.9461 11.7591 1.1453 12.0271 7.3550 7.6501 6.2971 8.6895 8.4800 19.1373 30.2414 6.2103 3.8498 19.0736 14.4457 10.3188 3.7646 14.7081 18.7745 42.9476 8.3824 83.7250 5.7337 43.6297 18.7058 90.7657 196.7788 81.1310 35.7761 54.7137 51.1649 80.7468 28.6977 72.8317 35.8971 41.5111 52.4355 29.5454 45.4077 27.5132 35.2241 40.3868 34.3664 32.1985 36.9441 14.2704 14.8745 6.4709 8 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 -0.02 -0.04 0.05 0.06 0.00 0.09 0.01 0.04 0.01 -0.05 0.02 -0.03 -0.01 -0.02 0.02 0.02 -0.01 -0.01 -0.01 -0.03 0.04 0.01 0.00 -0.02 -0.05 -0.02 0.00 -0.01 -0.03 0.03 0.05 -0.03 0.00 0.02 -0.02 0.06 0.01 -0.03 0.01 0.04 -0.02 0.02 -0.05 0.02 -0.03 0.00 -0.03 0.03 -0.01 -0.02 0.04 -0.07 0.07 -0.06 0.00 -0.04 0.05 0.00 -0.01 0.02 0.01 -0.02 0.04 0.04 0.17 -0.31 0.01 0.00 -0.03 -0.02 -0.04 0.05 0.03 0.01 -0.05 -0.04 -0.03 0.01 -0.08 -0.04 0.00 0.07 -0.03 -0.03 0.07 -0.03 0.02 -0.01 -0.02 0.08 0.03 -0.05 0.01 0.00 -0.02 0.02 0.06 -0.03 0.02 0.02 -0.02 -0.01 -0.08 0.03 -0.03 -0.03 0.04 -0.04 -0.07 0.07 -0.05 -0.03 0.10 -0.08 -0.11 0.09 -0.06 0.01 -0.04 0.05 0.02 -0.02 0.06 0.01 -0.01 0.04 0.16 0.35 -0.31 -0.08 0.03 -0.46 0.06 0.22 -0.40 0.00 0.01 0.00 -0.04 -0.02 -0.05 -0.07 -0.09 0.14 0.09 -0.03 -0.02 0.00 0.04 0.00 -0.01 0.05 0.01 0.01 0.02 -0.01 0.00 0.04 -0.01 0.00 0.06 0.01 -0.02 0.03 -0.01 -0.03 0.08 0.02 0.02 0.01 -0.01 0.01 0.09 -0.06 0.00 0.05 0.03 0.02 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