Gaussian 09 GINC-KIMIK2033 CBGUSER 000210955 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.2068999999998 0 1 AuxInfo=1/0/N:23,24,21,22,20,18,10,11,8,9,15,19,13,16,14,17,12,5,6,4,7,2,3,1/E:(7,8)(9,10)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1/rA:40OO1O1NNN2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4;s4;s5s8;s5s9;s4s6;s12;s1s13;s13;s6;s1s16;s14;s7s15;s18s19;s16;s17;s21;s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s5;s15;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17186.inp" -scrdir="/scratch/" chk=000210955.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210955 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 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 18 18 19 20 21 21 22 22 23 23 24 14 17 7 7 8 9 12 10 11 33 12 16 19 10 25 26 11 27 28 29 30 31 32 13 14 15 18 19 34 17 21 22 20 35 20 36 23 37 24 38 24 39 40 1.3843 1.4136 1.2201 1.2206 1.5016 1.5025 1.4343 1.4956 1.4951 1.0267 1.3064 1.4125 1.473 1.5416 1.1133 1.1124 1.5418 1.1088 1.115 1.1122 1.1125 1.1123 1.1124 1.4915 1.4098 1.402 1.4095 1.4022 1.1024 1.4111 1.4115 1.3978 1.3861 1.0918 1.4103 1.0973 1.3945 1.0918 1.3957 1.0891 1.4012 1.0903 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 9 10 10 11 12 2 2 3 4 4 4 10 10 25 4 4 4 11 11 27 5 5 5 8 8 29 5 5 5 9 9 31 4 4 6 12 12 14 1 1 13 13 13 19 6 6 17 1 1 16 14 14 20 7 7 15 18 18 19 16 16 23 17 17 24 21 21 24 22 22 23 1 4 4 4 5 5 5 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 17 9 12 12 11 33 33 16 3 19 19 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 6 13 13 14 15 15 13 18 18 19 34 34 17 21 21 16 22 22 20 35 35 15 20 20 19 36 36 23 37 37 24 38 38 24 39 39 23 40 40 116.4581 110.6091 116.0674 114.9065 110.7177 109.363 109.373 125.0087 124.8401 117.5798 117.5794 108.5841 111.7541 109.0494 110.498 109.9427 106.9909 108.4092 110.4445 111.0136 110.0137 109.6564 107.3015 110.0215 113.0458 107.6641 109.6103 109.0233 107.3554 109.1595 107.8532 113.3007 109.2979 109.7654 107.3743 118.5081 114.1326 127.1257 122.123 120.1179 117.7569 123.8525 113.896 122.138 120.1362 120.2188 119.6433 125.1333 117.2316 117.4015 123.376 113.8045 122.6995 119.3272 119.0775 121.593 119.4113 119.2755 121.3123 119.1668 121.2134 119.6145 120.4021 118.8644 120.7303 118.5141 119.8169 121.6656 120.8178 119.5458 119.6357 120.1608 119.8067 120.0325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 33 33 33 10 10 10 33 33 33 16 16 12 12 2 2 3 3 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 6 6 12 12 15 15 12 12 14 14 1 1 13 13 13 13 34 34 6 6 21 21 6 6 17 17 1 1 16 16 14 14 35 35 7 7 15 15 16 16 37 37 17 17 38 38 21 21 39 39 1 1 1 1 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 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 14 14 17 17 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 12 12 16 16 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24 13 18 16 22 10 25 26 10 25 26 11 27 28 11 27 28 6 13 6 13 8 29 30 8 29 30 9 31 32 9 31 32 4 13 17 21 15 20 15 20 5 29 30 5 29 30 5 29 30 5 31 32 5 31 32 5 31 32 14 15 14 15 1 18 1 18 19 34 19 34 20 35 20 35 7 20 7 20 1 22 1 22 23 37 23 37 24 38 24 38 19 36 19 36 18 36 18 36 24 39 24 39 23 40 23 40 22 40 22 40 55.7733 -128.036 -56.5163 127.3747 60.1524 -61.9839 179.9402 -166.6241 71.2396 -46.8363 -61.3046 178.0964 59.2016 164.889 44.29 -74.6048 -6.842 168.0018 124.3947 -60.7614 58.9893 -63.9132 177.6829 179.5753 56.6728 -61.731 -59.7409 -178.3915 62.9038 179.6791 61.0285 -57.6762 175.2752 1.1793 34.1909 -151.5242 -178.1921 2.1454 2.0827 -177.5799 -58.0973 66.8017 -175.953 64.8005 -170.3006 -53.0553 -177.3262 -52.4272 64.818 60.0044 177.7494 -64.7331 -179.1296 -61.3846 56.1329 -61.3415 56.4035 173.921 150.1694 -29.2684 -35.515 145.0472 1.2897 -174.5968 -179.2598 4.8536 175.9959 -3.5168 -3.4661 177.0212 -179.1517 1.382 -2.8876 177.6462 -179.421 0.2345 0.0945 179.75 -1.9546 173.8144 -176.2307 -0.4617 -174.3919 4.9664 0.3449 179.7032 176.1593 -3.187 0.0204 -179.3259 -0.5069 -179.6684 178.9454 -0.2161 -178.5278 0.6473 1.8163 -179.0086 0.2031 179.9049 -179.1431 0.5587 0.544 -179.5403 179.8776 -0.2066 -0.6623 179.4222 179.6362 -0.2793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 240 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 40 40 40 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= 80752 LenC2= 13451 LenP2D= 42709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.80D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00515 0.00717 0.00750 0.00892 0.01035 0.01433 0.01634 0.01792 0.01821 0.01895 0.01935 0.01992 0.02011 0.02025 0.02047 0.02080 0.02095 0.02103 0.02107 0.02120 0.02130 0.02136 0.02153 0.02198 0.02494 0.02595 0.03219 0.04012 0.04139 0.04588 0.04780 0.05389 0.05647 0.06182 0.06313 0.07235 0.08400 0.08583 0.08675 0.08896 0.09013 0.09477 0.09610 0.11967 0.12662 0.15791 0.15911 0.15994 0.15998 0.15999 0.16013 0.16016 0.16070 0.16190 0.20077 0.20686 0.21939 0.21995 0.22290 0.22590 0.22807 0.22982 0.24305 0.24515 0.24753 0.24917 0.25002 0.25010 0.25272 0.27190 0.27974 0.29162 0.29846 0.31482 0.32081 0.32114 0.32274 0.32334 0.32352 0.32369 0.32422 0.32458 0.32696 0.33064 0.33439 0.33979 0.34134 0.34610 0.34628 0.34794 0.34902 0.34919 0.38056 0.39429 0.39477 0.40999 0.41274 0.41675 0.42675 0.43080 0.43258 0.44031 0.44272 0.44865 0.45224 0.45804 0.46145 0.46915 0.48486 0.49439 0.65311 0.72062 0.95197 RFO step: Lambda=-1.03180660D-06. 1 2 3 0.00161413 0.00000214 0.00000000 0.00000703 0.00000696 0.00000696 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 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 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 2.66393 2.73344 2.44090 2.44317 2.80403 2.80916 2.64184 2.79392 2.79054 1.94031 2.49954 2.65261 2.79740 2.91307 2.09651 2.07893 2.91066 2.07811 2.09901 2.11318 2.08817 2.08769 2.11487 2.84016 2.69169 2.67276 2.67175 2.66197 2.06566 2.69882 2.69339 2.65315 2.65440 2.06610 2.67140 2.06513 2.66198 2.06846 2.67140 2.06842 2.67595 2.06985 2.06871 2.00423 1.96606 2.08398 2.15191 1.96140 1.97731 1.97579 2.19891 2.16362 2.05888 2.06067 1.91016 1.91597 1.88792 1.91318 1.95067 1.88554 1.92147 1.92942 1.89676 1.93097 1.89451 1.88976 1.91446 1.96809 1.90438 1.88918 1.89980 1.88671 1.89536 1.90712 1.97448 1.90476 1.89534 1.88588 2.06165 2.03286 2.18217 2.11768 2.10772 2.05733 2.11696 2.04466 2.12087 2.09411 2.10390 2.08517 2.18154 2.06230 2.03322 2.10945 2.03268 2.13966 2.09805 2.06493 2.12015 2.07366 2.07945 2.13004 2.06385 2.12991 2.08927 2.12225 2.04585 2.11495 2.08657 2.07324 2.12337 2.10027 2.08841 2.09436 2.08413 2.09337 2.10567 1.09765 -2.08335 -1.04175 2.15522 0.98035 -1.12017 3.10943 -2.56932 1.61335 -0.44024 -0.99741 -3.13612 1.07538 2.57061 0.43190 -1.63979 -0.10125 2.92424 2.58678 -0.67091 1.03777 -1.06905 3.11744 -2.97858 1.19778 -0.89891 -1.03764 -3.11365 1.06784 2.97793 0.90192 -1.19978 -3.12689 0.14167 0.59773 -2.66714 3.13993 0.00786 0.00368 -3.12839 -0.97311 1.18084 -3.05560 1.12911 -3.00013 -0.95338 -3.06408 -0.91014 1.13661 0.98982 3.06731 -1.16391 3.12762 -1.07807 0.97389 -1.08435 0.99314 3.04510 2.52599 -0.64879 -0.74068 2.36772 -0.00220 -3.10266 -3.11154 0.07119 3.12491 -0.02077 -0.04876 3.08876 3.13992 0.00934 -0.04118 3.11143 -3.13474 -0.00296 0.01090 -3.14051 -0.07899 3.00376 -3.09915 -0.01641 -3.03151 0.09268 -0.00271 3.12148 3.10395 -0.03265 0.01879 -3.11781 -0.01193 -3.13470 3.11828 -0.00448 -3.11740 0.00582 0.03404 -3.12593 0.01920 -3.14011 -3.10431 0.01958 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0.00008 0.00009 0.00057 0.00033 0.00035 0.00063 0.00043 0.00035 0.00016 0.00068 0.00063 0.00062 -0.00049 -0.00053 -0.00055 0.00025 -0.00042 -0.00022 0.00155 0.00089 0.00108 0.00009 0.00028 0.00026 0.00043 0.00000 0.00005 -0.00040 -0.00035 -0.00122 -0.00125 -0.00112 -0.00057 -0.00059 -0.00046 -0.00108 -0.00111 -0.00098 -0.00067 -0.00033 -0.00036 -0.00058 -0.00024 -0.00027 -0.00070 -0.00036 -0.00039 0.00026 -0.00068 0.00008 -0.00086 -0.00211 -0.00173 -0.00120 -0.00082 0.00129 0.00131 0.00038 0.00040 0.00106 0.00055 0.00067 0.00016 0.00028 0.00023 0.00026 0.00020 0.00063 0.00029 0.00044 0.00010 -0.00025 0.00002 -0.00010 0.00016 -0.00036 -0.00024 0.00000 0.00012 -0.00006 -0.00050 0.00047 0.00003 -0.00045 -0.00002 -0.00039 0.00004 0.00000 0.00023 -0.00027 -0.00004 -0.00010 -0.00007 -0.00023 -0.00020 0.00010 0.00007 -0.00013 -0.00016 0.00049 -0.00001 0.00024 0.00026 -0.00005 0.00012 -0.00051 0.00044 0.00058 0.00003 0.00009 -0.00019 0.00038 -0.00016 0.00004 0.00017 0.00015 0.00012 -0.00019 -0.00010 0.00001 0.00010 -0.00016 0.00005 -0.00011 0.00016 -0.00022 -0.00012 -0.00004 0.00011 -0.00001 -0.00009 0.00036 -0.00002 -0.00024 -0.00009 -0.00006 0.00000 0.00003 -0.00006 -0.00016 -0.00005 -0.00003 -0.00117 0.00005 -0.00032 -0.00074 -0.00078 -0.00072 -0.00048 -0.00013 0.00006 0.00000 -0.00005 -0.00026 0.00058 0.00004 0.00034 -0.00021 -0.00047 0.00003 -0.00018 0.00014 0.00010 -0.00011 0.00003 -0.00014 -0.00014 -0.00006 0.00023 -0.00004 0.00015 0.00034 -0.00012 -0.00029 0.00031 -0.00033 0.00012 0.00002 -0.00007 0.00000 0.00000 0.00005 -0.00007 -0.00070 0.00034 0.00034 -0.00034 0.00005 0.00029 -0.00009 0.00012 -0.00001 -0.00043 0.00044 -0.00003 -0.00012 0.00015 -0.00003 -0.00031 -0.00028 0.00058 -0.00034 0.00019 0.00016 -0.00001 -0.00004 0.00005 -0.00002 0.00012 -0.00011 0.00002 0.00000 -0.00001 0.00005 -0.00008 0.00003 0.00287 0.00245 -0.00216 -0.00177 0.00052 -0.00009 0.00013 -0.00205 -0.00266 -0.00244 0.00049 0.00047 0.00045 0.00304 0.00302 0.00301 0.00096 0.00052 -0.00168 -0.00213 0.00097 0.00087 0.00081 -0.00106 -0.00117 -0.00122 -0.00005 -0.00055 -0.00042 0.00211 0.00161 0.00174 -0.00054 -0.00005 0.00012 0.00032 0.00015 0.00016 -0.00025 -0.00023 -0.00143 -0.00154 -0.00126 -0.00068 -0.00078 -0.00050 -0.00117 -0.00128 -0.00100 -0.00049 -0.00027 -0.00014 -0.00064 -0.00041 -0.00029 -0.00061 -0.00039 -0.00027 0.00103 0.00023 0.00056 -0.00025 -0.00204 -0.00159 -0.00125 -0.00081 0.00114 0.00116 0.00036 0.00038 0.00112 0.00062 0.00067 0.00016 0.00027 0.00025 0.00026 0.00023 0.00075 0.00034 0.00055 0.00014 -0.00032 -0.00016 -0.00014 0.00002 -0.00043 -0.00028 -0.00001 0.00014 -0.00004 -0.00042 0.00048 0.00010 -0.00043 -0.00007 -0.00041 -0.00005 0.00003 0.00023 -0.00014 0.00006 -0.00011 -0.00010 -0.00027 -0.00026 0.00010 0.00009 -0.00010 -0.00011 2.66442 2.73344 2.44114 2.44343 2.80399 2.80928 2.64133 2.79436 2.79112 1.94034 2.49963 2.65241 2.79778 2.91291 2.09655 2.07910 2.91081 2.07823 2.09882 2.11308 2.08818 2.08779 2.11471 2.84021 2.69158 2.67292 2.67153 2.66186 2.06562 2.69894 2.69337 2.65306 2.65476 2.06607 2.67115 2.06504 2.66192 2.06846 2.67143 2.06837 2.67580 2.06980 2.06868 2.00306 1.96610 2.08366 2.15117 1.96062 1.97659 1.97531 2.19878 2.16368 2.05888 2.06062 1.90990 1.91655 1.88796 1.91352 1.95047 1.88507 1.92150 1.92923 1.89691 1.93107 1.89439 1.88979 1.91432 1.96795 1.90432 1.88941 1.89976 1.88685 1.89569 1.90699 1.97420 1.90506 1.89501 1.88599 2.06168 2.03279 2.18216 2.11768 2.10777 2.05725 2.11626 2.04500 2.12121 2.09377 2.10395 2.08546 2.18145 2.06241 2.03321 2.10902 2.03312 2.13963 2.09793 2.06509 2.12012 2.07335 2.07917 2.13063 2.06351 2.13010 2.08943 2.12224 2.04581 2.11500 2.08655 2.07336 2.12326 2.10029 2.08841 2.09436 2.08418 2.09329 2.10570 1.10052 -2.08090 -1.04391 2.15346 0.98086 -1.12026 3.10956 -2.57137 1.61069 -0.44268 -0.99692 -3.13566 1.07583 2.57366 0.43492 -1.63678 -0.10029 2.92476 2.58509 -0.67304 1.03874 -1.06818 3.11825 -2.97965 1.19662 -0.90014 -1.03769 -3.11420 1.06742 2.98004 0.90353 -1.19804 -3.12743 0.14162 0.59785 -2.66682 3.14008 0.00802 0.00343 -3.12862 -0.97454 1.17929 -3.05686 1.12844 -3.00091 -0.95388 -3.06525 -0.91142 1.13562 0.98933 3.06705 -1.16406 3.12698 -1.07849 0.97360 -1.08496 0.99276 3.04484 2.52703 -0.64856 -0.74013 2.36747 -0.00424 -3.10425 -3.11279 0.07038 3.12605 -0.01961 -0.04839 3.08913 3.14103 0.00996 -0.04051 3.11160 -3.13446 -0.00271 0.01115 -3.14028 -0.07824 3.00410 -3.09861 -0.01627 -3.03183 0.09252 -0.00286 3.12150 3.10352 -0.03293 0.01877 -3.11768 -0.01198 -3.13511 3.11876 -0.00438 -3.11783 0.00575 0.03363 -3.12598 0.01922 -3.13987 -3.10445 0.01964 -0.00180 -3.13751 3.13449 -0.00121 -0.01675 3.11891 -3.14078 -0.00512 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000305 0.000051 0.005883 0.001615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.423582e-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 1 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 18 18 19 20 21 21 22 22 23 23 24 14 17 7 7 8 9 12 10 11 33 12 16 19 10 25 26 11 27 28 29 30 31 32 13 14 15 18 19 34 17 21 22 20 35 20 36 23 37 24 38 24 39 40 1.4097 1.4465 1.2917 1.2929 1.4838 1.4865 1.398 1.4785 1.4767 1.0268 1.3227 1.4037 1.4803 1.5415 1.1094 1.1001 1.5403 1.0997 1.1107 1.1182 1.105 1.1048 1.1191 1.5029 1.4244 1.4144 1.4138 1.4087 1.0931 1.4282 1.4253 1.404 1.4046 1.0933 1.4136 1.0928 1.4087 1.0946 1.4136 1.0946 1.4161 1.0953 1.0947 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-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 14 8 8 9 10 10 11 12 2 2 3 4 4 4 10 10 25 4 4 4 11 11 27 5 5 5 8 8 29 5 5 5 9 9 31 4 4 6 12 12 14 1 1 13 13 13 19 6 6 17 1 1 16 14 14 20 7 7 15 18 18 19 16 16 23 17 17 24 21 21 24 22 22 23 1 4 4 4 5 5 5 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 17 9 12 12 11 33 33 16 3 19 19 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 6 13 13 14 15 15 13 18 18 19 34 34 17 21 21 16 22 22 20 35 35 15 20 20 19 36 36 23 37 37 24 38 38 24 39 39 23 40 40 114.8337 112.6467 119.4032 123.2953 112.38 113.2918 113.2046 125.9883 123.9665 117.9651 118.0675 109.4442 109.7771 108.1701 109.6169 111.7654 108.0334 110.0921 110.5474 108.6765 110.6364 108.5472 108.2753 109.6905 112.7633 109.113 108.2422 108.8503 108.1003 108.596 109.2697 113.1294 109.1345 108.5951 108.0527 118.124 116.4743 125.029 121.3339 120.7637 117.8762 121.2929 117.1505 121.517 119.9838 120.5444 119.4714 124.9928 118.1609 116.4948 120.8624 116.4642 122.5932 120.2092 118.312 121.4757 118.8118 119.1434 122.0424 118.2496 122.0351 119.7065 121.5959 117.2188 121.1776 119.5517 118.7877 121.66 120.3367 119.6572 119.9983 119.412 119.9413 120.6458 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 14 14 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 33 33 33 10 10 10 33 33 33 16 16 12 12 2 2 3 3 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 6 6 12 12 15 15 12 12 14 14 1 1 13 13 13 13 34 34 6 6 21 21 6 6 17 17 1 1 16 16 14 14 35 35 7 7 15 15 16 16 37 37 17 17 38 38 21 21 39 1 1 1 1 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 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 14 14 17 17 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 12 12 16 16 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 13 18 16 22 10 25 26 10 25 26 11 27 28 11 27 28 6 13 6 13 8 29 30 8 29 30 9 31 32 9 31 32 4 13 17 21 15 20 15 20 5 29 30 5 29 30 5 29 30 5 31 32 5 31 32 5 31 32 14 15 14 15 1 18 1 18 19 34 19 34 20 35 20 35 7 20 7 20 1 22 1 22 23 37 23 37 24 38 24 38 19 36 19 36 18 36 18 36 24 39 24 39 23 40 23 40 22 40 22 62.8908 -119.3672 -59.6877 123.4853 56.1697 -64.1808 178.1572 -147.2114 92.4381 -25.2238 -57.1472 -179.6865 61.6148 147.2852 24.7459 -93.9528 -5.8014 167.5468 148.2113 -38.4404 59.4597 -61.2521 178.6162 -170.6603 68.6278 -51.5039 -59.4525 -178.3992 61.1825 170.6228 51.6761 -68.7422 -179.1576 8.1169 34.2474 -152.8158 179.9047 0.4504 0.2109 -179.2434 -55.7549 67.6569 -175.0728 64.6934 -171.8948 -54.6245 -175.559 -52.1472 65.1231 56.7123 175.744 -66.6873 179.1992 -61.7691 55.7996 -62.1288 56.9029 174.4716 144.7287 -37.1729 -42.438 135.6605 -0.1263 -177.7693 -178.2778 4.0791 179.0439 -1.1899 -2.7935 176.9727 179.904 0.5354 -2.3594 178.2719 -179.6071 -0.1693 0.6242 -179.938 -4.5258 172.1025 -177.5684 -0.9401 -173.6927 5.3101 -0.1554 178.8473 177.8434 -1.8705 1.0763 -178.6376 -0.6838 -179.605 178.6645 -0.2567 -178.6137 0.3334 1.9504 -179.1026 1.0998 -179.9148 -177.8636 1.1217 -0.097 -179.7602 179.6084 -0.0548 -0.9659 178.6949 -179.9478 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2068999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13223 0.85945 0.93846 0.90774 1.03850 1.27961 1.14954 0.19707 0.40263 0.37678 1.13259 0.85894 0.98172 0.90587 1.29833 0.93277 1.12012 0.40902 0.17680 0.36874 1.13259 0.85894 0.98172 0.90417 1.14222 1.18034 1.02920 0.31894 0.32305 0.31471 1.15939 0.83081 0.82835 0.79070 1.01080 0.96779 1.03399 0.18222 0.13727 0.24279 1.15948 0.83089 0.84393 0.77647 0.97957 0.96838 1.06255 0.17793 0.19661 0.28873 1.15958 0.83043 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0.82484 0.08968 0.08542 0.21618 1.17432 0.81393 0.76297 0.36826 0.80805 0.93044 0.86089 0.00875 -0.20334 0.11693 1.17437 0.81400 0.75544 0.57321 0.88500 0.95199 0.78358 0.11560 0.15087 0.16597 1.17437 0.81401 0.75573 0.54449 0.90390 0.88968 0.82919 0.02744 0.20097 0.21424 1.17434 0.81404 0.75351 0.53823 0.90165 0.88999 0.84580 0.04392 0.19680 0.20263 1.17438 0.81415 0.75510 0.51481 0.92098 0.87195 0.83262 0.07959 0.07595 0.18316 1.17438 0.81415 0.75560 0.51600 0.93006 0.87072 0.82186 0.14165 0.06972 0.12951 0.50784 0.26140 0.50741 0.26512 0.51292 0.25820 0.50868 0.24941 0.51300 0.28843 0.51232 0.27165 0.51231 0.27279 0.51197 0.28464 0.51049 0.22184 0.49930 0.17715 0.50987 0.21897 0.50526 0.20568 0.51381 0.22749 0.51328 0.22822 0.51786 0.24800 0.51797 0.24507 -2.0493 1.6021 0.4044 2.6325 -136.5741 -140.4632 -140.0727 20.9705 8.1238 -13.2016 2.4625 -1.4265 -1.0360 20.9705 8.1238 -13.2016 -121.4472 25.5594 10.1596 -52.5590 74.4182 10.2615 -8.6185 3.6221 -0.1152 -11.4850 -5706.1816 -4462.2711 -647.8055 432.9947 186.8909 284.0444 -165.1900 -17.6954 65.7455 -1828.8242 -1143.2273 -821.9771 -131.3601 -25.1442 -13.9570 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2068999999998 AuxInfo=1/0/N:23,24,21,22,20,18,10,11,8,9,15,19,13,16,14,17,12,5,6,4,7,2,3,1/E:(7,8)(9,10)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1/rA:40OO1O1NNN2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4;s4;s5s8;s5s9;s4s6;s12;s1s13;s13;s6;s1s16;s14;s7s15;s18s19;s16;s17;s21;s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s5;s15;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.376390 0.000000 6.391277 2.281659 0.000000 4.197898 6.483685 5.065171 0.000000 6.970239 7.846999 5.950837 2.850039 0.000000 2.978058 7.224409 6.259829 2.333933 5.003238 0.000000 5.674086 1.291668 1.292872 5.256171 6.619963 6.123514 0.000000 5.259157 7.847141 6.235118 1.483831 2.469425 2.755687 6.586836 0.000000 4.793607 6.197042 4.802768 1.486544 2.450230 3.663383 5.032207 2.471888 0.000000 6.604569 8.075903 6.160915 2.470010 1.478477 4.166088 6.793395 1.541531 2.894190 0.000000 6.243154 6.490241 4.711912 2.480994 1.476689 4.813114 5.305709 2.917390 1.540255 2.455410 0.000000 2.939231 6.163404 5.126908 1.398001 4.245291 1.322700 5.022715 2.488579 2.538874 3.711235 3.748047 0.000000 2.470223 4.821114 4.183344 2.467105 5.091674 2.508090 3.789964 3.833772 3.008816 4.814953 4.192320 1.502948 0.000000 1.409694 5.007338 5.001083 3.708268 6.388998 3.118587 4.265433 5.008660 4.146519 6.138115 5.461398 2.552297 1.424381 0.000000 3.737044 3.644981 2.769091 2.956290 5.013474 3.667010 2.487081 4.344316 3.138686 4.914933 3.895815 2.536507 1.414362 2.431703 0.000000 2.500266 7.519021 6.902383 3.672489 6.401354 1.403698 6.560480 4.143636 4.910550 5.541466 6.132405 2.429391 3.016361 3.039023 4.263371 0.000000 1.446476 7.203069 7.021227 4.432079 7.263674 2.511829 6.425799 5.198936 5.397491 6.608913 6.764706 3.073089 3.057740 2.406720 4.352099 1.428156 0.000000 2.409384 4.179302 4.798382 4.879218 7.370227 4.503734 3.773312 6.266742 5.069323 7.260384 6.260878 3.855652 2.476537 1.413828 2.826473 4.311768 3.466099 0.000000 4.193986 2.377610 2.379885 4.325681 6.218270 4.878101 1.480319 5.740940 4.284620 6.256127 4.959440 3.826617 2.444607 2.785261 1.408655 5.220913 4.989310 2.418907 0.000000 3.705569 2.776068 3.654434 5.141858 7.307179 5.245451 2.495586 6.588373 5.137181 7.323681 6.056989 4.368441 2.865621 2.443444 2.468944 5.273185 4.662189 1.404648 1.413642 0.000000 3.769263 8.625208 7.946597 4.722448 7.243897 2.426975 7.673697 4.849534 6.087392 6.172321 7.178795 3.641426 4.332858 4.374040 5.458420 1.425278 2.426356 5.547019 6.409457 6.480268 0.000000 2.423532 8.036276 8.107707 5.826303 8.651071 3.788528 7.404618 6.519924 6.795942 7.942035 8.167195 4.465672 4.350957 3.476877 5.554275 2.484149 1.403987 4.183780 5.994193 5.441422 2.821879 0.000000 4.246285 9.327661 8.914986 6.050788 8.636198 3.729332 8.505248 6.244764 7.360111 7.580863 8.515513 4.873365 5.323601 5.043794 6.454228 2.473771 2.801531 6.022325 7.215836 7.060126 1.408660 2.443296 0.000000 3.729755 9.072433 8.999709 6.523391 9.270013 4.267809 8.397109 6.971978 7.672665 8.373263 8.959321 5.214496 5.341473 4.690796 6.506538 2.870727 2.434613 5.452713 7.046533 6.617190 2.450415 1.413642 1.416053 0.000000 5.439019 8.593112 7.091675 2.132276 2.757652 3.144162 7.366105 1.109425 2.763550 2.180705 3.348508 3.026772 4.401374 5.403378 5.082582 4.459924 5.430777 6.701406 6.439215 7.159095 5.162623 6.713606 6.502729 7.182558 0.000000 5.211527 8.184393 6.621116 2.104782 3.436326 2.346552 6.930390 1.100121 3.405565 2.200968 3.900215 2.566900 3.995258 5.087339 4.622930 3.605932 4.852021 6.400975 6.024838 6.812369 4.044993 6.074563 5.447578 6.328632 1.787947 0.000000 4.402123 5.278590 4.152112 2.136971 3.413546 3.957416 4.193943 3.424664 1.099686 3.895366 2.185316 2.685068 2.563261 3.557962 2.502921 5.012747 5.234854 4.254513 3.423220 4.207948 6.309015 6.595202 7.480968 7.612424 3.758666 4.229118 0.000000 4.994566 7.069931 5.824853 2.121573 2.698245 3.995825 5.970061 2.727241 1.110749 3.280747 2.166688 3.074509 3.689983 4.604242 4.068400 5.216186 5.646067 5.575343 5.144170 5.816811 6.387696 7.011551 7.629327 7.905675 2.550957 3.722000 1.791408 0.000000 6.758600 7.623800 5.598888 2.765256 2.171585 4.301897 6.337705 2.169336 3.339015 1.118248 2.773282 3.822522 4.757722 6.145708 4.642173 5.594012 6.690716 7.182572 5.940493 7.108780 6.151941 7.994007 7.543166 8.372668 3.089258 2.475452 4.160590 4.001897 0.000000 7.420158 9.167746 7.218021 3.419216 2.115850 4.803459 7.882954 2.167509 3.877885 1.105011 3.402550 4.579606 5.802650 7.081854 5.987817 6.137063 7.301799 8.263523 7.343333 8.390333 6.586472 8.583202 7.981763 8.888296 2.465331 2.560940 4.925675 4.065671 1.799814 0.000000 6.857127 6.658266 5.001921 3.430363 2.116096 5.746364 5.584782 3.902577 2.169886 3.403981 1.104757 4.627600 4.898830 6.050995 4.516463 7.033420 7.538965 6.708816 5.376164 6.420863 8.149927 8.934790 9.460257 9.817399 4.142542 4.935575 2.525103 2.467001 3.783568 4.219846 0.000000 6.376951 5.777361 3.804995 2.774806 2.175184 4.969985 4.569828 3.357683 2.173523 2.778194 1.119142 3.858411 4.075402 5.415864 3.452640 6.216097 6.851960 6.089513 4.438403 5.688375 7.224135 8.229659 8.540977 8.995058 4.056753 4.149788 2.485333 3.085796 2.628180 3.787378 1.799793 0.000000 7.971296 8.345221 6.337102 3.840194 1.026766 5.976678 7.144916 3.387605 3.371739 2.107287 2.104682 5.225717 6.010198 7.333822 5.785727 7.372950 8.262810 8.254139 6.919992 8.082661 8.163288 9.648529 9.564549 10.241878 3.658753 4.263423 4.240734 3.604000 2.571594 2.408222 2.408604 2.575251 0.000000 4.642933 3.964866 2.419940 2.718925 4.286843 3.910948 2.682226 3.941264 2.864295 4.199858 3.216362 2.761012 2.183277 3.433184 1.093100 4.742253 5.105735 3.919125 2.166635 3.448634 5.822881 6.360280 6.944158 7.187947 4.804329 4.281746 2.473004 3.935487 3.792768 5.281447 3.917313 2.563018 4.959548 0.000000 2.592148 4.866622 5.784449 5.804914 8.348035 5.184511 4.674847 7.149813 5.997483 8.231727 7.257863 4.709885 3.450154 2.158826 3.919134 4.762253 3.648816 1.093331 3.425762 2.184524 5.914498 4.035264 6.162893 5.357891 7.495763 7.242850 5.186344 6.387140 8.201125 9.206208 7.665990 7.145730 9.254083 5.011954 0.000000 4.597290 2.437168 3.981518 6.199278 8.241063 6.324643 2.698100 7.653223 6.096543 8.328109 6.930535 5.460734 3.957992 3.446977 3.449210 6.279155 5.567693 2.189924 2.173423 1.092820 7.442338 6.190292 7.917341 7.368415 8.224884 7.892096 5.111891 6.762333 8.078691 9.407474 7.197740 6.511555 8.968824 4.334069 2.555201 0.000000 4.649168 9.082133 8.148052 4.676461 6.911848 2.603835 8.044594 4.496003 6.125953 5.697147 7.046334 3.848642 4.784546 5.104677 5.795411 2.157930 3.411475 6.335477 6.878408 7.144301 1.094582 3.916058 2.186066 3.449223 4.848270 3.537777 6.511662 6.442407 5.644162 5.971519 8.072263 7.086994 7.767451 5.963374 6.816535 8.141013 0.000000 2.597725 8.046624 8.406736 6.511614 9.342833 4.662141 7.564578 7.335850 7.318195 8.754658 8.738360 5.153564 4.798168 3.664374 5.937848 3.459483 2.156232 4.053591 6.159165 5.370614 3.915927 1.094562 3.448121 2.195622 7.491117 6.992011 6.983022 7.496010 8.828266 9.449556 9.419232 8.807226 10.347932 6.852990 3.624030 5.978153 5.009790 0.000000 5.341488 10.246168 9.772282 6.889218 9.343250 4.595067 9.418910 6.919436 8.256595 8.188148 9.336282 5.794349 6.325205 6.114095 7.400928 3.459282 3.896833 7.072635 8.181603 8.068384 2.170472 3.437580 1.095315 2.180794 7.175622 6.023316 8.447009 8.527103 8.113369 8.482115 10.317712 9.343759 10.233345 7.816903 7.204872 8.907485 2.517404 4.360751 0.000000 4.599812 9.827543 9.907136 7.614292 10.363823 5.361494 9.242130 8.057651 8.743639 9.459459 10.043983 6.297068 6.348428 5.587846 7.478950 3.965386 3.427005 6.192497 7.911776 7.367039 3.444821 2.177515 2.187223 1.094715 8.244809 7.396240 8.648724 8.958602 9.448447 9.954900 10.890550 10.069878 11.336031 8.196885 5.946738 8.022880 4.359999 2.534596 2.521704 0.000000 0.2721243 0.1982613 0.1264262 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= 261 261 262 263 263 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 80752 LenC2= 13445 LenP2D= 42660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.04D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 261 262 262 263 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1100.11113221146 -1100.17506346034 -0.063931248879 -1098.78632008885 1.388743371487 -1100.31744293507 -1.531122846217 -1100.39313958705 -0.075696651983 -1100.31817572069 0.074963866365 -1100.52222852310 -0.204052802409 -1100.54743091803 -0.025202394931 -1100.55173842371 -0.004307505687 -1100.55330873108 -0.001570307370 -1100.55334748814 -0.000038757059 -1100.55335066934 -0.000003181200 -1100.55342327653 -0.000072607188 -1100.55342047868 0.000002797845 -1100.55342438485 -0.000003906167 -1100.55342434483 0.000000040024 -1100.55342457367 -0.000000228844 -1100.55342483143 -0.000000257756 -1100.55342483408 -0.000000002648 -1100.55342483460 -0.000000000528 -1100.55342483453 0.000000000070 -1100.55342483459 -0.000000000051 -1100.55342483 22 1.096262461311e+03 -6.587692339348e+03 2.380256299546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.06246610e-01 6.30333738e-01 1.59099216e-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 8 8 8 7 7 7 7 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 0.000262213 0.006666198 0.011195801 0.016437705 -0.095089883 0.015177412 0.058714791 0.062564062 -0.046449204 -0.017507035 0.003048531 0.010971365 -0.003080379 -0.009839395 -0.006452956 -0.006923373 0.003363999 -0.003518487 -0.060123128 0.026574732 0.024820529 0.000793172 -0.001956331 -0.007594439 0.010366286 -0.002860501 -0.003434724 -0.001460111 0.008429310 0.005505777 0.001283704 0.005634525 0.010952574 0.015576527 0.006241848 -0.002022784 -0.003140155 0.006172493 -0.001369949 0.002918800 -0.012820178 0.006695694 0.014541401 0.001116049 -0.007734607 0.011166136 0.007537962 -0.000931462 -0.010055500 -0.004473663 0.002595242 -0.003999643 0.002184925 0.000891389 -0.012661887 0.003984590 0.005154386 0.012523857 -0.014410261 -0.002203050 0.000700013 0.004124821 -0.002666480 0.000257239 -0.000144735 0.001028044 -0.008742747 0.004773040 -0.007888171 -0.012641488 -0.004675151 -0.001721058 0.002082152 -0.003161988 -0.000173945 0.003085407 -0.002070228 0.005639303 -0.000465187 0.003455339 -0.003086740 -0.000272223 0.000782310 -0.004032221 0.000182127 -0.003469238 -0.001046862 -0.000861494 -0.003844439 0.000611966 -0.002606897 -0.000447372 -0.002551360 -0.001517451 -0.002015868 -0.002764773 0.003292522 0.004592688 0.002215621 -0.004163010 -0.002641761 0.003860459 -0.001106830 0.000830676 0.000306403 0.000278851 0.002544176 -0.001064132 0.002243650 0.001366219 0.000647990 0.000840617 -0.002153407 0.002283366 -0.002529565 0.001495642 -0.001824345 -0.003689072 -0.001409734 -0.000021572 0.095089883 0.015181895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1100.57460853584 -1100.57472619292 -0.000117657079 -1100.57471335593 0.000012836990 -1100.57472881005 -0.000015454126 -1100.57442145543 0.000307354622 -1100.57440599582 0.000015459617 -1100.57442194354 -0.000015947729 -1100.57442231038 -0.000000366833 -1100.57442261557 -0.000000305191 -1100.57442262771 -0.000000012140 -1100.57442262816 -0.000000000446 -1100.57442262827 -0.000000000116 -1100.57442262833 -0.000000000059 -1100.57442263 13 1.095428250250e+03 -6.567554369033e+03 2.370766295517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814390 -18.804933 -18.804713 -14.216171 -14.038958 -13.995157 -13.992805 -10.004552 -9.996997 -9.984333 -9.971629 -9.957765 -9.951387 -9.951203 -9.950712 -9.943794 -9.943564 -9.934895 -9.931603 -9.930595 -9.915314 -9.912189 -9.910833 -9.908428 -1.113996 -0.998713 -0.958534 -0.905555 -0.851551 -0.830877 -0.820103 -0.778968 -0.749004 -0.730948 -0.708598 -0.690455 -0.685623 -0.653109 -0.639356 -0.610417 -0.594940 -0.581168 -0.560146 -0.552612 -0.540636 -0.517513 -0.501731 -0.494118 -0.478738 -0.473869 -0.467736 -0.463047 -0.442916 -0.438989 -0.433409 -0.427647 -0.421676 -0.419364 -0.415322 -0.406848 -0.405078 -0.394652 -0.388551 -0.380902 -0.364490 -0.361258 -0.351688 -0.342960 -0.330967 -0.324888 -0.322521 -0.318701 -0.318062 -0.312649 -0.280701 -0.274609 -0.265171 -0.262558 -0.256991 -0.248014 -0.242937 -0.222531 -0.212789 -0.185235 -0.179281 -0.143152 -0.096501 -0.062426 -0.044343 -0.039906 -0.001245 0.040035 0.049255 0.051077 0.069204 0.082290 0.090726 0.092746 0.098322 0.104785 0.107384 0.112802 0.119826 0.125997 0.130752 0.133627 0.136461 0.139421 0.143319 0.147693 0.149717 0.160187 0.162661 0.166266 0.172313 0.177961 0.182665 0.189309 0.190906 0.200477 0.206228 0.209105 0.213839 0.219719 0.222781 0.233085 0.240137 0.250978 0.256613 0.259834 0.264860 0.273471 0.276293 0.285664 0.287312 0.293924 0.298016 0.309203 0.310771 0.320097 0.324527 0.330380 0.331485 0.341010 0.343270 0.347182 0.353363 0.356209 0.363529 0.364711 0.368685 0.370225 0.374786 0.383704 0.389250 0.395490 0.396272 0.400055 0.401900 0.406651 0.422615 0.423987 0.429125 0.442193 0.444648 0.457182 0.461194 0.474195 0.478548 0.490018 0.492971 0.516397 0.521319 0.527101 0.535051 0.537213 0.547857 0.559469 0.572743 0.576999 0.584062 0.600179 0.603816 0.610051 0.614034 0.621120 0.628828 0.646705 0.671716 0.673309 0.679692 0.689596 0.692050 0.708971 0.735336 0.742860 0.744608 0.782505 0.789693 0.807056 0.818901 0.835776 0.843498 0.853582 0.869294 0.887586 0.888698 0.909176 0.916725 0.920512 0.928715 0.940364 0.945703 0.952469 0.975014 0.993861 1.000583 1.007679 1.029412 1.040323 1.055727 1.076397 1.085745 1.106362 1.119684 1.132545 1.142822 1.152613 1.168072 1.183057 1.184439 1.196295 1.218892 1.227162 1.248382 1.279511 1.288687 1.325466 1.382970 1.418379 1.435313 1.449005 1.472968 1.496692 1.549273 1.552887 1.736391 1.750971 22.250111 22.322805 22.487496 22.506809 22.544102 22.548799 22.554476 22.574516 22.582868 22.607480 22.634590 22.654364 22.657264 22.659788 22.678765 22.753559 22.770783 31.342492 31.478507 31.516256 31.591486 41.444243 41.539303 41.554142 29.116182 29.116767 29.116883 22.046791 22.046647 22.044815 22.049514 15.955095 15.956309 15.953977 15.955545 15.952477 15.954181 15.955089 15.952614 15.957450 15.953740 15.958457 15.958617 15.957277 15.954424 15.956226 15.956010 15.954556 2.494543 2.500150 2.817467 1.823124 1.802917 1.621647 1.883416 1.638467 1.857112 1.645495 1.500132 1.678456 1.798801 1.739308 2.031454 1.571722 1.528183 1.667741 1.677123 1.516536 1.698805 1.489876 1.646389 1.861722 1.614844 1.694899 1.468867 1.595360 1.877903 1.367603 1.775492 1.182714 1.324952 1.380612 1.229320 1.428820 1.448636 1.581162 1.274653 1.241611 1.207754 1.487255 1.211047 1.426025 1.473433 1.305455 1.379964 1.397523 1.365683 1.286979 2.058008 2.217952 1.489101 2.326044 1.457495 1.634260 2.502334 1.532230 1.854291 1.684596 1.659025 2.480286 1.581309 1.695322 1.707515 1.562970 1.862483 2.259393 1.824825 2.111248 1.783152 1.606778 1.532258 1.636178 1.735409 1.499456 1.543545 1.576595 1.240659 1.420908 1.370395 1.245860 1.487087 1.384481 1.649091 1.786884 1.497212 1.795269 1.933013 1.719240 1.601150 1.606271 1.872855 1.227244 2.144469 1.429180 1.657482 1.314608 1.322464 1.661262 1.427989 2.011609 1.694628 1.827408 1.594367 1.770919 1.346964 1.711550 1.368928 1.534987 1.806437 1.317997 1.444765 1.545355 1.937553 1.626829 1.687023 1.646463 1.853352 1.852286 1.796670 1.793437 1.884338 2.139589 1.809347 1.864405 1.956891 1.854819 1.729560 1.702771 1.865231 1.714623 2.043928 2.229149 1.824395 2.189793 2.335918 2.130170 2.244595 2.186845 1.918072 2.249292 1.986752 2.134084 2.069268 1.961645 1.931390 2.086059 2.629871 2.100906 2.237446 2.499473 2.393631 1.970066 2.249824 2.439069 3.122296 2.319302 1.935848 2.320861 2.939856 2.219658 2.139895 2.014924 2.521589 2.449222 2.440870 2.671784 2.426822 2.350669 2.241423 2.358775 2.242944 2.437658 2.395955 2.408336 2.270006 2.597269 2.414527 2.466189 2.706861 2.778083 2.785468 2.717800 2.928147 2.862268 2.890140 2.914906 2.874077 2.744325 2.870337 2.737128 2.898868 2.874464 2.911370 2.937542 2.894765 2.924944 2.810572 2.713215 2.656512 2.753503 2.810574 2.791485 2.937295 2.835874 2.784878 2.596948 2.873550 2.806787 2.755946 3.152346 2.841976 2.802589 3.929892 3.273561 3.303383 3.345961 2.987516 3.583745 4.602029 4.418631 5.437288 5.364185 57.409031 57.408874 57.408329 57.411302 57.408913 57.407260 57.410473 57.403000 57.400184 57.379397 57.393714 57.398251 57.394272 57.395917 57.396304 57.385261 57.384022 80.066564 80.073397 80.069935 80.069694 105.851659 105.841301 105.838164 1.095428250250D+03 PT6273.700S 2017-11-20T09:49:06.000+01:00 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 O O O N N N N 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 -0.282023 -0.184906 -0.185878 -0.184119 -0.284529 -0.048373 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13230 0.85941 0.94057 0.91821 1.02583 1.28703 1.12697 0.21432 0.41613 0.37567 1.13276 0.85882 0.99144 0.92981 1.28593 0.88182 1.11784 0.42695 0.19233 0.38815 1.13276 0.85883 0.99105 0.92853 1.11835 1.15230 1.01593 0.33883 0.34040 0.33403 1.15921 0.83105 0.81731 0.73233 1.00457 0.97042 1.09102 0.15560 0.11169 0.29855 1.15934 0.83109 0.83156 0.74572 0.95517 0.96515 1.12972 0.15184 0.16907 0.35710 1.15954 0.83051 0.86237 0.75620 0.91164 1.12747 0.94170 -0.07507 0.31394 0.27952 1.15966 0.83046 0.89387 0.65058 0.99232 0.95081 0.96541 0.20126 0.07469 0.26481 1.17430 0.81419 0.73578 0.61554 0.92761 0.77095 0.94363 0.08295 0.06928 0.20350 1.17431 0.81417 0.73368 0.63885 0.81562 0.96552 0.85725 0.05330 0.17820 0.13411 1.17433 0.81425 0.73106 0.63401 0.82431 0.94154 0.86601 0.07025 0.20536 0.15418 1.17432 0.81425 0.73204 0.62749 0.90077 0.80610 0.92573 0.14041 0.08289 0.20351 1.17437 0.81406 0.76864 0.31287 0.87012 0.87897 0.80448 -0.05013 0.11041 0.18643 1.17431 0.81379 0.74973 0.46278 0.88998 0.89903 0.83036 -0.06296 -0.07857 0.09717 1.17448 0.81375 0.77345 0.37907 0.78539 0.93431 0.79633 0.08489 -0.03114 0.14058 1.17435 0.81386 0.75141 0.60012 0.89883 0.92030 0.80110 0.20717 0.12662 0.20665 1.17435 0.81398 0.76312 0.36191 0.87143 0.84754 0.87427 -0.01548 0.08350 0.08917 1.17445 0.81384 0.76787 0.35376 0.85616 0.87472 0.79691 -0.00420 0.06050 0.10805 1.17436 0.81403 0.75153 0.56820 0.90467 0.90507 0.81651 0.09133 0.07736 0.21482 1.17436 0.81396 0.76409 0.37288 0.80096 0.92973 0.85274 -0.01626 -0.20500 0.12041 1.17439 0.81402 0.75612 0.57801 0.87567 0.95675 0.77858 0.11888 0.14526 0.16866 1.17439 0.81403 0.75440 0.55159 0.89128 0.87770 0.84125 0.03798 0.20169 0.20705 1.17437 0.81406 0.75281 0.54594 0.89058 0.87364 0.85855 0.05145 0.20031 0.18757 1.17441 0.81417 0.75497 0.52577 0.90642 0.85518 0.84581 0.08372 0.09049 0.17268 1.17440 0.81418 0.75409 0.52755 0.91647 0.85711 0.83281 0.14764 0.09670 0.10964 0.51073 0.26211 0.50812 0.23914 0.51563 0.24720 0.51046 0.24278 0.51079 0.29547 0.51457 0.26539 0.51440 0.26472 0.51035 0.29346 0.50520 0.21959 0.50506 0.17852 0.50890 0.22437 0.50569 0.20174 0.51305 0.23644 0.51121 0.23914 0.51550 0.25476 0.51516 0.25221 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 O O O N N N N 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 -0.296427 -0.205853 -0.210997 -0.171750 -0.295756 -0.107822 0.016121 -0.337725 -0.365006 -0.415296 -0.407502 0.129788 0.224392 0.148886 -0.500420 0.136214 0.197933 -0.317877 0.392145 -0.366339 -0.351360 -0.349277 -0.223627 -0.230590 0.227160 0.252741 0.237167 0.246760 0.193741 0.220043 0.220882 0.196198 0.275204 0.316423 0.266724 0.292568 0.250515 0.249651 0.229743 0.232626 0.00000 -4.75597594e-01 8.83756316e-01 2.23871424e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2088 2.2463 0.5690 2.6136 -139.3608 -137.6176 -140.7399 23.7725 8.9041 -12.8804 -0.1214 1.6218 -1.5004 23.7725 8.9041 -12.8804 -108.4069 39.8951 3.8499 -45.8691 72.4811 5.9417 -10.0348 4.8666 4.6086 -12.5436 -5813.1319 -4306.5060 -687.1098 450.1676 164.1101 299.9767 -148.9627 -44.8461 63.6029 -1844.1475 -1147.7437 -819.8336 -138.9427 -37.5289 -20.3578 0 -1100.5744226 6.397E-9 1.028E-4 -0.0902504,1.2057921,-1.1155417,17.674302,6.6199793,-9.5762815 C01 [X(C17H16N4O3)] -0.4755976 0.8837563 0.2238714 @ -0.000114010 0.000223736 0.000175922 0.000043015 -0.000275119 0.000019770 0.000152740 0.000161043 -0.000141678 -0.000039051 -0.000117524 -0.000289319 0.000148061 0.000175208 0.000077704 -0.000177926 -0.000002808 -0.000009596 -0.000309181 0.000159687 0.000199529 0.000058734 -0.000101054 0.000208041 -0.000162433 -0.000031182 0.000115964 -0.000034046 -0.000122500 -0.000120910 0.000005135 -0.000071225 -0.000051175 0.000271318 0.000152234 0.000124750 -0.000155110 0.000007821 0.000154420 0.000223665 -0.000171534 -0.000220076 0.000102625 0.000014902 -0.000054484 0.000128879 0.000094510 -0.000003032 0.000026364 -0.000137820 -0.000029470 -0.000192476 0.000119225 0.000021626 -0.000024141 -0.000052389 0.000004037 0.000172646 -0.000116313 -0.000088887 -0.000083505 -0.000028554 -0.000015491 0.000028702 -0.000024352 0.000004479 0.000007214 -0.000035775 0.000066709 0.000006771 0.000099420 -0.000078468 -0.000075758 0.000055877 -0.000037176 -0.000073864 0.000052331 -0.000042065 -0.000021803 -0.000076551 0.000003873 0.000038900 -0.000047501 -0.000042595 0.000014406 0.000015985 0.000032887 0.000004630 0.000015863 -0.000001248 0.000065819 0.000008498 0.000020081 -0.000033055 0.000023698 0.000050790 -0.000060054 -0.000038400 -0.000008787 0.000011211 -0.000002094 0.000016398 0.000011165 0.000005966 -0.000016569 0.000003319 0.000030073 -0.000004377 0.000005832 -0.000002316 -0.000002435 -0.000018617 0.000038826 -0.000038081 0.000023767 -0.000007368 0.000004001 0.000020112 0.000007478 -0.000005062 308.2068999999998 AuxInfo=1/0/N:23,24,21,22,20,18,10,11,8,9,15,19,13,16,14,17,12,5,6,4,7,2,3,1/E:(7,8)(9,10)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1/rA:40OO1O1NNN2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4;s4;s5s8;s5s9;s4s6;s12;s1s13;s13;s6;s1s16;s14;s7s15;s18s19;s16;s17;s21;s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s5;s15;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000210955 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H16N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2068999999998 0 1 AuxInfo=1/0/N:23,24,21,22,20,18,10,11,8,9,15,19,13,16,14,17,12,5,6,4,7,2,3,1/E:(7,8)(9,10)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1/rA:40OO1O1NNN2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4;s4;s5s8;s5s9;s4s6;s12;s1s13;s13;s6;s1s16;s14;s7s15;s18s19;s16;s17;s21;s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s5;s15;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17563.inp" -scrdir="/scratch/" chk=000210955-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 000210955 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 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000302 0.000100 0.015909 0.005771 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.701431e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2000.7853937610 272 640 272 85 85 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 40 40 40 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 0 308.2068999999998 AuxInfo=1/0/N:23,24,21,22,20,18,10,11,8,9,15,19,13,16,14,17,12,5,6,4,7,2,3,1/E:(7,8)(9,10)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1/rA:40OO1O1NNN2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4;s4;s5s8;s5s9;s4s6;s12;s1s13;s13;s6;s1s16;s14;s7s15;s18s19;s16;s17;s21;s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s5;s15;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.376389 0.000000 6.391277 2.281659 0.000000 4.197898 6.483685 5.065172 0.000000 6.970239 7.846999 5.950838 2.850039 0.000000 2.978059 7.224409 6.259830 2.333933 5.003238 0.000000 5.674086 1.291668 1.292872 5.256171 6.619963 6.123514 0.000000 5.259157 7.847141 6.235119 1.483831 2.469425 2.755687 6.586836 0.000000 4.793607 6.197042 4.802768 1.486544 2.450231 3.663383 5.032207 2.471888 0.000000 6.604568 8.075902 6.160915 2.470010 1.478477 4.166087 6.793395 1.541530 2.894190 0.000000 6.243154 6.490240 4.711911 2.480994 1.476690 4.813114 5.305708 2.917390 1.540255 2.455410 0.000000 2.939231 6.163403 5.126908 1.398001 4.245292 1.322700 5.022715 2.488580 2.538874 3.711234 3.748048 0.000000 2.470223 4.821113 4.183345 2.467106 5.091674 2.508091 3.789963 3.833773 3.008816 4.814953 4.192320 1.502948 0.000000 1.409693 5.007338 5.001083 3.708269 6.388998 3.118588 4.265432 5.008661 4.146519 6.138114 5.461398 2.552297 1.424381 0.000000 3.737044 3.644980 2.769092 2.956291 5.013475 3.667011 2.487080 4.344317 3.138687 4.914933 3.895815 2.536507 1.414362 2.431702 0.000000 2.500267 7.519021 6.902384 3.672489 6.401354 1.403698 6.560480 4.143636 4.910550 5.541466 6.132405 2.429391 3.016362 3.039023 4.263372 0.000000 1.446476 7.203069 7.021228 4.432078 7.263674 2.511828 6.425799 5.198936 5.397491 6.608912 6.764706 3.073089 3.057740 2.406720 4.352099 1.428155 0.000000 2.409383 4.179302 4.798382 4.879218 7.370227 4.503734 3.773312 6.266742 5.069323 7.260383 6.260878 3.855651 2.476536 1.413828 2.826473 4.311768 3.466099 0.000000 4.193986 2.377609 2.379885 4.325682 6.218271 4.878102 1.480318 5.740941 4.284620 6.256127 4.959440 3.826617 2.444607 2.785262 1.408655 5.220914 4.989310 2.418907 0.000000 3.705568 2.776069 3.654435 5.141858 7.307179 5.245451 2.495586 6.588374 5.137181 7.323680 6.056990 4.368440 2.865621 2.443444 2.468944 5.273185 4.662189 1.404647 1.413643 0.000000 3.769264 8.625208 7.946597 4.722448 7.243897 2.426975 7.673697 4.849534 6.087392 6.172320 7.178795 3.641427 4.332859 4.374040 5.458421 1.425278 2.426356 5.547019 6.409458 6.480269 0.000000 2.423532 8.036276 8.107707 5.826302 8.651071 3.788527 7.404617 6.519924 6.795942 7.942034 8.167195 4.465671 4.350957 3.476876 5.554275 2.484149 1.403987 4.183779 5.994193 5.441421 2.821879 0.000000 4.246286 9.327662 8.914986 6.050788 8.636198 3.729332 8.505248 6.244765 7.360112 7.580863 8.515513 4.873365 5.323601 5.043794 6.454229 2.473771 2.801532 6.022325 7.215837 7.060126 1.408660 2.443296 0.000000 3.729756 9.072433 8.999709 6.523391 9.270013 4.267809 8.397109 6.971978 7.672665 8.373262 8.959321 5.214496 5.341473 4.690795 6.506538 2.870727 2.434613 5.452712 7.046533 6.617190 2.450415 1.413642 1.416053 0.000000 5.439019 8.593112 7.091675 2.132276 2.757652 3.144162 7.366105 1.109425 2.763550 2.180705 3.348509 3.026773 4.401374 5.403378 5.082583 4.459924 5.430777 6.701406 6.439216 7.159095 5.162623 6.713606 6.502729 7.182559 0.000000 5.211527 8.184393 6.621116 2.104781 3.436327 2.346551 6.930390 1.100121 3.405565 2.200968 3.900215 2.566900 3.995258 5.087339 4.622930 3.605932 4.852020 6.400974 6.024838 6.812368 4.044993 6.074562 5.447578 6.328632 1.787947 0.000000 4.402122 5.278590 4.152112 2.136971 3.413547 3.957416 4.193942 3.424664 1.099686 3.895366 2.185316 2.685068 2.563260 3.557962 2.502920 5.012747 5.234853 4.254512 3.423220 4.207948 6.309015 6.595201 7.480967 7.612424 3.758666 4.229117 0.000000 4.994566 7.069930 5.824853 2.121572 2.698246 3.995825 5.970060 2.727240 1.110749 3.280746 2.166688 3.074508 3.689982 4.604242 4.068400 5.216186 5.646066 5.575342 5.144170 5.816811 6.387696 7.011550 7.629327 7.905675 2.550957 3.721999 1.791408 0.000000 6.758601 7.623800 5.598888 2.765256 2.171585 4.301896 6.337706 2.169336 3.339016 1.118248 2.773283 3.822523 4.757722 6.145708 4.642174 5.594013 6.690716 7.182572 5.940493 7.108781 6.151941 7.994007 7.543166 8.372668 3.089258 2.475452 4.160590 4.001897 0.000000 7.420158 9.167746 7.218022 3.419216 2.115850 4.803459 7.882954 2.167509 3.877885 1.105012 3.402550 4.579606 5.802650 7.081854 5.987818 6.137063 7.301799 8.263523 7.343334 8.390333 6.586471 8.583201 7.981763 8.888296 2.465331 2.560940 4.925675 4.065671 1.799814 0.000000 6.857127 6.658266 5.001921 3.430363 2.116097 5.746364 5.584782 3.902577 2.169886 3.403981 1.104757 4.627600 4.898830 6.050995 4.516463 7.033420 7.538965 6.708816 5.376165 6.420864 8.149927 8.934789 9.460257 9.817399 4.142542 4.935575 2.525104 2.467001 3.783568 4.219846 0.000000 6.376951 5.777360 3.804994 2.774807 2.175184 4.969986 4.569828 3.357684 2.173523 2.778195 1.119141 3.858411 4.075402 5.415864 3.452640 6.216097 6.851959 6.089512 4.438403 5.688375 7.224135 8.229659 8.540977 8.995058 4.056754 4.149788 2.485333 3.085795 2.628182 3.787379 1.799793 0.000000 7.971296 8.345221 6.337103 3.840194 1.026766 5.976678 7.144916 3.387605 3.371739 2.107288 2.104682 5.225717 6.010198 7.333822 5.785728 7.372950 8.262809 8.254139 6.919992 8.082661 8.163288 9.648528 9.564549 10.241878 3.658753 4.263423 4.240734 3.604000 2.571594 2.408222 2.408604 2.575251 0.000000 4.642933 3.964866 2.419941 2.718926 4.286844 3.910948 2.682226 3.941265 2.864296 4.199858 3.216362 2.761012 2.183277 3.433184 1.093100 4.742253 5.105734 3.919124 2.166635 3.448634 5.822881 6.360280 6.944157 7.187946 4.804329 4.281746 2.473004 3.935488 3.792768 5.281448 3.917314 2.563018 4.959548 0.000000 2.592148 4.866621 5.784449 5.804914 8.348035 5.184511 4.674847 7.149813 5.997483 8.231726 7.257863 4.709884 3.450153 2.158826 3.919134 4.762253 3.648816 1.093331 3.425762 2.184523 5.914499 4.035264 6.162894 5.357891 7.495763 7.242849 5.186344 6.387139 8.201126 9.206208 7.665989 7.145730 9.254083 5.011953 0.000000 4.597289 2.437168 3.981518 6.199278 8.241063 6.324643 2.698099 7.653223 6.096543 8.328108 6.930535 5.460733 3.957991 3.446977 3.449209 6.279155 5.567693 2.189924 2.173423 1.092820 7.442338 6.190292 7.917341 7.368414 8.224884 7.892095 5.111891 6.762333 8.078691 9.407474 7.197740 6.511554 8.968823 4.334068 2.555200 0.000000 4.649168 9.082133 8.148052 4.676461 6.911848 2.603834 8.044594 4.496003 6.125952 5.697146 7.046334 3.848641 4.784546 5.104676 5.795411 2.157929 3.411474 6.335476 6.878408 7.144301 1.094581 3.916057 2.186066 3.449223 4.848270 3.537776 6.511661 6.442406 5.644162 5.971518 8.072263 7.086994 7.767451 5.963374 6.816535 8.141012 0.000000 2.597725 8.046624 8.406736 6.511614 9.342833 4.662141 7.564577 7.335851 7.318195 8.754657 8.738360 5.153564 4.798168 3.664374 5.937848 3.459483 2.156233 4.053591 6.159165 5.370613 3.915928 1.094563 3.448122 2.195622 7.491117 6.992011 6.983022 7.496010 8.828266 9.449556 9.419232 8.807225 10.347932 6.852989 3.624030 5.978152 5.009790 0.000000 5.341489 10.246168 9.772282 6.889217 9.343251 4.595067 9.418910 6.919436 8.256595 8.188148 9.336282 5.794349 6.325205 6.114094 7.400928 3.459282 3.896833 7.072634 8.181603 8.068383 2.170472 3.437580 1.095315 2.180794 7.175622 6.023316 8.447009 8.527103 8.113369 8.482115 10.317712 9.343759 10.233345 7.816902 7.204872 8.907485 2.517404 4.360751 0.000000 4.599812 9.827543 9.907136 7.614292 10.363822 5.361494 9.242129 8.057651 8.743639 9.459458 10.043983 6.297067 6.348427 5.587845 7.478949 3.965386 3.427005 6.192496 7.911776 7.367038 3.444821 2.177515 2.187222 1.094714 8.244808 7.396239 8.648723 8.958601 9.448447 9.954899 10.890550 10.069878 11.336031 8.196884 5.946738 8.022880 4.359998 2.534596 2.521703 0.000000 C17H16N4O3 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 0 308.2068999999998 AuxInfo=1/0/N:23,24,21,22,20,18,10,11,8,9,15,19,13,16,14,17,12,5,6,4,7,2,3,1/E:(7,8)(9,10)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1/rA:40OO1O1NNN2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4;s4;s5s8;s5s9;s4s6;s12;s1s13;s13;s6;s1s16;s14;s7s15;s18s19;s16;s17;s21;s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s5;s15;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2721243 0.1982613 0.1264262 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= 80752 LenC2= 13445 LenP2D= 42660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.04D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 40 MxSgA2= 40. 1 Closed 1 0 1 -1100.11161597367 -1100.18798846305 -0.076372489377 -1100.21094935490 -0.022960891852 -1098.49496727489 1.715982080019 -1100.50488310348 -2.009915828590 -1100.44742589906 0.057457204413 -1100.51954483770 -0.072118938636 -1100.57117020045 -0.051625362747 -1100.57337767420 -0.002207473751 -1100.57456726582 -0.001189591621 -1100.57462747342 -0.000060207603 -1100.57463015220 -0.000002678778 -1100.57442854012 0.000201612074 -1100.57442838506 0.000000155067 -1100.57442765300 0.000000732055 -1100.57442888466 -0.000001231653 -1100.57442920655 -0.000000321892 -1100.57442921107 -0.000000004520 -1100.57442921162 -0.000000000549 -1100.57442921177 -0.000000000152 -1100.57442921179 -0.000000000020 -1100.57442921 21 1.095428245455e+03 -6.567554357208e+03 2.370766288779e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447748. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 1.18D+03 1.36D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 7.53D+02 9.29D+00. 120 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 1.60D+00 1.05D-01. 120 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.70D-03 3.83D-03. 95 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.41D-07 4.11D-05. 18 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 3.70D-11 7.15D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.06D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 596 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.516 0.155 256.399 2.263 -20.623 141.554 691.211 9.129 524.576 -29.139 -70.455 287.960 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4622.700S 2017-11-20T10:19:00.000+01:00 -18.81439 -18.80493 -18.80471 -14.21617 -14.03897 -13.99516 -13.99281 -10.00455 -9.99700 -9.98433 -9.97163 -9.95776 -9.95138 -9.95121 -9.95071 -9.94380 -9.94356 -9.93490 -9.93160 -9.93060 -9.91532 -9.91219 -9.91084 -9.90843 -1.11399 -0.99871 -0.95853 -0.90556 -0.85155 -0.83087 -0.82010 -0.77897 -0.74900 -0.73095 -0.70860 -0.69046 -0.68562 -0.65311 -0.63936 -0.61042 -0.59494 -0.58117 -0.56015 -0.55261 -0.54064 -0.51751 -0.50173 -0.49412 -0.47874 -0.47387 -0.46774 -0.46305 -0.44292 -0.43899 -0.43341 -0.42765 -0.42168 -0.41936 -0.41532 -0.40685 -0.40508 -0.39465 -0.38855 -0.38090 -0.36449 -0.36126 -0.35169 -0.34296 -0.33097 -0.32489 -0.32252 -0.31870 -0.31806 -0.31265 -0.28070 -0.27461 -0.26517 -0.26256 -0.25699 -0.24802 -0.24293 -0.22253 -0.21279 -0.18524 -0.17928 -0.14315 -0.09650 -0.06243 -0.04434 -0.03991 -0.00125 0.04003 0.04925 0.05108 0.06920 0.08229 0.09072 0.09275 0.09831 0.10479 0.10738 0.11280 0.11982 0.12599 0.13075 0.13363 0.13646 0.13942 0.14332 0.14770 0.14972 0.16019 0.16266 0.16626 0.17231 0.17795 0.18267 0.18931 0.19091 0.20047 0.20623 0.20910 0.21384 0.21972 0.22278 0.23308 0.24013 0.25097 0.25661 0.25983 0.26486 0.27347 0.27630 0.28566 0.28732 0.29393 0.29800 0.30921 0.31077 0.32010 0.32452 0.33038 0.33148 0.34101 0.34327 0.34719 0.35337 0.35621 0.36353 0.36471 0.36870 0.37023 0.37478 0.38371 0.38926 0.39550 0.39627 0.40006 0.40191 0.40666 0.42261 0.42400 0.42913 0.44219 0.44465 0.45718 0.46119 0.47420 0.47855 0.49002 0.49295 0.51639 0.52131 0.52708 0.53506 0.53721 0.54785 0.55947 0.57274 0.57700 0.58406 0.60018 0.60382 0.61006 0.61404 0.62112 0.62882 0.64671 0.67172 0.67330 0.67969 0.68960 0.69204 0.70897 0.73531 0.74287 0.74460 0.78249 0.78967 0.80705 0.81890 0.83577 0.84348 0.85357 0.86929 0.88758 0.88870 0.90917 0.91672 0.92051 0.92872 0.94037 0.94569 0.95247 0.97502 0.99386 1.00058 1.00768 1.02941 1.04032 1.05572 1.07638 1.08576 1.10636 1.11968 1.13253 1.14282 1.15261 1.16808 1.18306 1.18444 1.19630 1.21889 1.22716 1.24838 1.27953 1.28868 1.32546 1.38298 1.41838 1.43531 1.44901 1.47297 1.49669 1.54927 1.55287 1.73639 1.75098 22.25011 22.32280 22.48749 22.50681 22.54410 22.54880 22.55448 22.57452 22.58287 22.60748 22.63459 22.65437 22.65726 22.65979 22.67877 22.75356 22.77078 31.34250 31.47851 31.51625 31.59148 41.44425 41.53930 41.55415 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 O O O N N N N 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 -0.296399 -0.205862 -0.211005 -0.171687 -0.295727 -0.107781 0.016126 -0.337708 -0.364980 -0.415336 -0.407566 0.129629 0.224494 0.148863 -0.500495 0.136131 0.197868 -0.317817 0.392178 -0.366357 -0.351353 -0.349225 -0.223634 -0.230568 0.227162 0.252734 0.237160 0.246767 0.193762 0.220044 0.220888 0.196225 0.275202 0.316441 0.266713 0.292567 0.250524 0.249660 0.229743 0.232621 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N N N C C C C C C C C C C C C C C C C C -0.296399 -0.205862 -0.211005 -0.171687 -0.020526 -0.107781 0.016126 0.142188 0.118947 -0.001530 0.009547 0.129629 0.224494 0.148863 -0.184054 0.136131 0.197868 -0.051104 0.392178 -0.073790 -0.100829 -0.099566 0.006109 0.002053 0.00000 -4.70144933e-01 8.78127532e-01 2.55998730e-01 3.46515519e+02 1.54898351e-01 2.56399255e+02 2.26296797e+00 -2.06228111e+01 1.41553683e+02 -6.6027 0.0007 0.0009 0.0010 6.8414 8.2048 32.9657 47.1142 49.3869 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.9510 47.0149 49.3494 56.7213 77.9993 87.7568 101.5716 130.6780 177.9834 194.0749 229.4826 251.8503 255.2764 287.6470 301.1364 315.1582 331.3073 354.9663 376.4525 396.4866 420.4763 448.6398 455.2491 470.4013 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