Gaussian 09 GINC-KIMIK2077 CBGUSER 000210819 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 240.2388999999999 0 1 AuxInfo=1/0/N:14,17,18,11,15,7,16,8,9,5,6,13,10,4,12,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,5.3,7.3,13.3,15.3/rA:40SNNCCCCCCC3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s3s5;s3s6;s4;s7;s1s10;s1s11;s3;s10;s12;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19485.inp" -scrdir="/scratch/" chk=000210819.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210819 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 32 14 14 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 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 14 14 15 15 16 16 17 17 18 12 13 4 5 6 8 9 14 7 10 19 8 20 21 9 22 23 11 24 25 26 27 28 29 12 15 13 30 31 16 32 33 34 35 36 17 37 18 38 18 39 40 1.7606 1.8176 1.5076 1.5038 1.5007 1.5003 1.5005 1.4937 1.5502 1.5212 1.1315 1.5417 1.1124 1.1101 1.5419 1.1121 1.1112 1.532 1.1086 1.1085 1.1119 1.1102 1.1103 1.1125 1.3985 1.4095 1.5181 1.1097 1.1148 1.4013 1.1049 1.1087 1.1019 1.1015 1.0999 1.3948 1.0896 1.3956 1.0921 1.3994 1.0888 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 5 8 8 9 2 2 2 7 7 10 2 2 2 8 8 20 2 2 2 9 9 22 4 4 4 11 11 24 3 3 3 5 5 26 3 3 3 6 6 28 4 4 12 7 7 7 13 13 30 1 1 10 1 1 1 11 11 32 3 3 3 34 34 35 10 10 17 12 12 18 15 15 18 16 16 17 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 5 6 6 9 14 14 7 10 19 10 19 19 8 20 21 20 21 21 9 22 23 22 23 23 11 24 25 24 25 25 5 26 27 26 27 27 6 28 29 28 29 29 12 15 15 13 30 31 30 31 31 10 16 16 11 32 33 32 33 33 34 35 36 35 36 36 17 37 37 18 38 38 18 39 39 17 40 40 104.5336 110.0027 112.4298 108.8819 109.2779 110.3731 110.377 110.7982 112.3892 109.6011 111.2047 105.7342 106.8075 109.361 112.7422 108.7316 109.469 108.9722 107.4852 109.4304 108.7195 112.7792 108.3847 109.8706 107.5424 115.8534 108.2272 108.3347 108.4009 110.0225 105.4944 109.1767 112.9348 108.2802 109.5915 109.3014 107.4853 109.6801 108.2195 112.9162 109.1478 109.3515 107.4384 125.2145 116.7489 118.0349 113.3152 108.9015 109.5849 109.2221 109.872 105.6545 124.2473 114.4712 121.1955 110.7407 110.1791 105.3903 112.1296 111.2353 106.889 108.8657 108.9699 115.0672 106.9335 108.3084 108.3974 121.109 119.6584 119.2318 120.009 120.2436 119.7471 120.0442 119.9654 119.9904 119.6038 120.1774 120.2181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 9 9 9 14 14 14 8 8 8 14 14 14 8 8 8 9 9 9 2 2 2 10 10 10 19 19 19 2 2 7 7 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 15 15 4 4 12 12 7 7 7 30 30 30 31 31 31 1 1 10 10 10 10 37 37 12 12 38 38 15 15 39 39 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 12 12 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 16 11 32 33 7 10 19 7 10 19 8 20 21 8 20 21 9 22 23 9 22 23 5 26 27 5 26 27 6 28 29 6 28 29 34 35 36 34 35 36 11 24 25 11 24 25 11 24 25 12 15 12 15 12 15 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 13 30 31 13 30 31 13 30 31 1 16 1 16 17 37 17 37 1 32 33 1 32 33 1 32 33 18 38 18 38 18 39 18 39 17 40 17 40 16 40 16 40 -59.7181 123.6299 75.954 -48.6792 -163.6522 71.8558 -163.0496 -44.4512 -166.6211 -41.5265 77.0719 -175.4629 62.508 -56.5798 60.9198 -61.1093 179.8029 177.5398 59.3329 -59.8414 -60.3 -178.5069 62.3188 60.2508 -61.9333 179.1612 -178.1897 59.6261 -59.2793 -59.9002 -178.8778 62.3268 178.5428 59.5651 -59.2303 177.6388 61.3477 -60.6046 -61.4554 -177.7465 60.3012 41.3905 -80.5391 165.543 -84.37 153.7005 39.7826 160.065 38.1355 -75.7824 -64.6396 115.8466 60.2319 -119.2819 175.1322 -4.3816 -61.0155 63.1588 -179.2883 62.9593 -172.8665 -55.3136 -179.7492 -55.5749 61.978 60.08 178.484 -64.247 178.4955 -63.1005 54.1686 -64.256 54.148 171.417 79.1878 -159.0422 -43.9198 -158.9751 -37.2051 77.9174 -44.0848 77.6851 -167.1924 3.617 -179.9456 -176.8748 -0.4375 -179.9033 -0.2436 0.5467 -179.7935 -74.7326 48.7847 168.4207 163.6769 -72.8058 46.8302 48.2166 171.7339 -68.6301 176.6746 -3.4863 -0.0901 179.749 -0.1277 179.8132 -179.7888 0.152 0.5202 -179.7809 -179.3197 0.3792 -0.4123 179.8889 179.6468 -0.052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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= 12246 NPrTT= 60474 LenC2= 11266 LenP2D= 36238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.79D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00403 0.00452 0.00482 0.00663 0.00724 0.00750 0.00839 0.01037 0.01385 0.01508 0.01853 0.01952 0.02046 0.02075 0.02103 0.02120 0.02125 0.02134 0.02208 0.02504 0.03329 0.03664 0.04162 0.04386 0.04612 0.04653 0.04828 0.05003 0.05308 0.05353 0.05514 0.05698 0.06027 0.06062 0.06379 0.06617 0.06842 0.07274 0.07624 0.07859 0.08702 0.08805 0.08846 0.08882 0.08924 0.08965 0.09003 0.09567 0.10381 0.11806 0.12510 0.12761 0.13852 0.14296 0.15134 0.15723 0.15985 0.15989 0.15999 0.16000 0.16020 0.16028 0.16119 0.16695 0.18550 0.20228 0.20313 0.21765 0.22169 0.22845 0.23462 0.23949 0.24538 0.27133 0.27296 0.28113 0.28386 0.29144 0.29453 0.29853 0.30073 0.30625 0.31103 0.31365 0.32046 0.32265 0.32337 0.32356 0.32385 0.32452 0.32500 0.32569 0.32592 0.32687 0.32727 0.32742 0.32792 0.32876 0.33130 0.33179 0.33482 0.33546 0.33735 0.34170 0.34612 0.34887 0.34974 0.35077 0.41083 0.41519 0.45380 0.45778 0.45950 0.48311 RFO step: Lambda=-1.14638912D-07. 1 2 0.00057157 0.00000025 0.00000019 0.00000017 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 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 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 3.48231 3.58423 2.82805 2.80806 2.80765 2.79567 2.80105 2.78623 2.95489 2.90302 2.12320 2.90560 2.11850 2.08622 2.90287 2.08306 2.11646 2.91953 2.09234 2.09375 2.11925 2.09161 2.09083 2.11656 2.69520 2.68505 2.90087 2.09903 2.08862 2.67865 2.08657 2.08772 2.08819 2.08866 2.11703 2.66782 2.07292 2.66759 2.06938 2.66799 2.07012 2.07031 1.77142 1.95301 1.98545 1.91167 1.91872 1.96225 1.96410 1.94297 1.97186 1.89807 1.97396 1.83643 1.83021 1.93462 1.93984 1.91414 1.89953 1.89178 1.88254 1.92822 1.90312 1.94510 1.90126 1.89848 1.88674 2.03093 1.89095 1.87948 1.88935 1.91781 1.84662 1.93155 1.94563 1.89937 1.89495 1.90701 1.88446 1.93193 1.89683 1.94613 1.90681 1.89440 1.88693 2.19108 2.04348 2.04863 2.00767 1.88890 1.91130 1.87730 1.89896 1.87517 2.16829 2.01354 2.10064 2.00638 1.87040 1.79606 1.95461 1.93350 1.89349 1.91376 1.91499 1.97799 1.88532 1.88426 1.88504 2.13645 2.06445 2.08211 2.11341 2.07094 2.09871 2.08459 2.09556 2.10302 2.08210 2.09390 2.10704 -0.97791 2.20418 1.30217 -0.88252 -2.87719 1.09686 -2.94296 -0.91858 -3.00828 -0.76492 1.25947 -3.06088 1.10739 -0.97265 1.00387 -1.11104 3.09210 3.07503 0.98604 -1.09538 -1.00812 -3.09711 1.10466 0.99962 -1.11131 3.09536 -3.08082 1.09144 -0.98507 -1.00790 -3.10201 1.10293 3.07358 0.97946 -1.09878 3.08921 1.02122 -1.08732 -1.01594 -3.08393 1.09071 0.79718 -1.33527 2.95808 -1.44506 2.70568 0.71584 2.85030 0.71785 -1.27199 -1.09641 2.04331 1.13080 -2.01267 3.12238 -0.02109 -1.00858 1.13214 -3.09974 1.12994 -3.01252 -0.96122 -3.11015 -0.96943 1.08187 1.02038 3.10851 -1.12084 3.11049 -1.08457 0.96927 -1.11989 0.96824 3.02208 1.26015 -2.92360 -0.88446 -2.88974 -0.79031 1.24884 -0.88085 1.21858 -3.02546 0.00980 3.10898 -3.12991 -0.03073 -3.11348 0.00824 0.02639 -3.13507 -1.26478 0.87531 2.99187 2.91261 -1.23049 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0.00016 0.00015 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00003 0.00003 0.00001 0.00004 0.00002 -0.00002 0.00000 -0.00004 -0.00001 -0.00005 -0.00026 -0.00024 0.00000 0.00009 0.00022 0.00015 0.00018 0.00007 0.00019 0.00000 -0.00003 0.00000 -0.00002 -0.00009 -0.00004 0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00005 -0.00005 0.00004 0.00010 -0.00007 0.00017 -0.00004 -0.00002 0.00005 0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00003 0.00005 0.00003 0.00000 0.00000 -0.00018 0.00010 0.00011 0.00008 0.00007 -0.00004 -0.00008 0.00000 0.00001 0.00011 0.00007 -0.00002 -0.00018 0.00000 -0.00004 -0.00002 -0.00010 0.00012 0.00003 -0.00009 0.00003 -0.00004 0.00003 0.00007 -0.00001 -0.00007 -0.00005 0.00004 -0.00004 0.00000 0.00013 0.00004 -0.00008 0.00000 -0.00015 0.00008 0.00012 0.00003 0.00006 -0.00011 0.00001 -0.00008 0.00009 -0.00010 -0.00002 0.00012 -0.00005 0.00012 -0.00011 0.00000 -0.00007 0.00013 0.00006 0.00017 -0.00022 0.00012 0.00006 0.00021 -0.00009 -0.00017 -0.00011 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0.00020 0.00018 0.00009 0.00008 0.00019 0.00004 0.00017 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00011 -0.00010 0.00004 0.00005 -0.00013 -0.00031 -0.00028 -0.00001 0.00009 0.00022 0.00014 0.00017 0.00011 0.00020 0.00001 -0.00001 -0.00001 -0.00001 -0.00007 -0.00003 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00004 -0.00004 0.00003 0.00010 -0.00008 0.00015 -0.00002 -0.00002 0.00004 0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00004 0.00004 0.00003 0.00000 0.00000 -0.00024 0.00016 0.00009 0.00003 0.00010 -0.00004 -0.00007 0.00012 0.00005 0.00003 0.00004 -0.00003 -0.00024 -0.00004 0.00001 0.00001 -0.00010 0.00011 0.00001 -0.00011 0.00005 -0.00003 0.00002 0.00009 -0.00002 0.00002 -0.00002 0.00003 -0.00004 -0.00007 0.00009 0.00004 -0.00006 0.00000 -0.00016 0.00007 0.00011 0.00002 0.00006 -0.00007 0.00001 -0.00009 0.00008 -0.00004 -0.00008 0.00012 -0.00001 0.00007 -0.00004 0.00001 -0.00008 0.00005 0.00008 0.00015 -0.00022 0.00008 0.00008 0.00024 -0.00009 -0.00016 -0.00012 -0.00003 0.00000 -0.00009 0.00002 0.00004 0.00005 0.00002 -0.00009 0.00006 0.00014 -0.00013 -0.00001 -0.00007 0.00006 0.00001 0.00000 -0.00002 0.00001 0.00014 -0.00013 0.00045 0.00045 0.00045 0.00017 0.00037 0.00012 0.00040 0.00060 0.00035 0.00046 0.00061 0.00058 0.00021 0.00036 0.00033 -0.00059 -0.00059 -0.00057 -0.00030 -0.00029 -0.00028 -0.00031 -0.00009 -0.00019 -0.00035 -0.00013 -0.00024 0.00019 0.00013 0.00003 0.00022 0.00015 0.00006 -0.00007 -0.00008 -0.00009 -0.00002 -0.00004 -0.00005 0.00064 0.00069 0.00059 0.00044 0.00049 0.00039 0.00072 0.00078 0.00067 0.00006 -0.00006 0.00031 0.00019 0.00015 0.00003 0.00014 -0.00001 0.00007 0.00007 -0.00009 -0.00001 0.00009 -0.00007 0.00002 0.00005 0.00015 0.00019 0.00006 0.00016 0.00020 0.00010 0.00020 0.00024 -0.00046 -0.00040 -0.00032 -0.00050 -0.00044 -0.00036 -0.00046 -0.00040 -0.00032 -0.00049 -0.00020 -0.00036 -0.00007 0.00006 0.00004 -0.00006 -0.00007 -0.00031 -0.00022 -0.00055 -0.00041 -0.00031 -0.00065 -0.00043 -0.00034 -0.00067 0.00036 0.00034 0.00010 0.00007 0.00017 0.00003 0.00019 0.00005 0.00001 -0.00003 0.00004 0.00000 -0.00014 -0.00010 0.00000 0.00004 3.48218 3.58392 2.82778 2.80805 2.80774 2.79589 2.80119 2.78640 2.95500 2.90323 2.12321 2.90559 2.11850 2.08621 2.90280 2.08303 2.11649 2.91955 2.09234 2.09374 2.11925 2.09158 2.09079 2.11659 2.69529 2.68497 2.90102 2.09900 2.08860 2.67869 2.08659 2.08773 2.08818 2.08864 2.11705 2.66783 2.07293 2.66755 2.06942 2.66801 2.07012 2.07031 1.77118 1.95317 1.98554 1.91169 1.91882 1.96221 1.96403 1.94309 1.97190 1.89811 1.97400 1.83640 1.82997 1.93458 1.93985 1.91415 1.89943 1.89189 1.88256 1.92812 1.90317 1.94507 1.90128 1.89857 1.88672 2.03095 1.89094 1.87951 1.88930 1.91774 1.84671 1.93159 1.94557 1.89937 1.89479 1.90708 1.88457 1.93195 1.89689 1.94605 1.90682 1.89431 1.88701 2.19104 2.04339 2.04876 2.00767 1.88898 1.91126 1.87730 1.89889 1.87522 2.16838 2.01369 2.10042 2.00647 1.87048 1.79629 1.95452 1.93334 1.89337 1.91373 1.91500 1.97790 1.88534 1.88430 1.88510 2.13647 2.06437 2.08218 2.11355 2.07082 2.09870 2.08452 2.09562 2.10303 2.08211 2.09389 2.10705 -0.97777 2.20405 1.30262 -0.88207 -2.87674 1.09702 -2.94260 -0.91846 -3.00788 -0.76432 1.25982 -3.06042 1.10800 -0.97207 1.00408 -1.11069 3.09243 3.07444 0.98546 -1.09595 -1.00842 -3.09740 1.10438 0.99931 -1.11139 3.09517 -3.08117 1.09131 -0.98531 -1.00771 -3.10189 1.10296 3.07379 0.97962 -1.09872 3.08914 1.02114 -1.08742 -1.01597 -3.08397 1.09066 0.79782 -1.33458 2.95866 -1.44462 2.70617 0.71622 2.85102 0.71863 -1.27132 -1.09634 2.04325 1.13111 -2.01248 3.12253 -0.02106 -1.00843 1.13213 -3.09967 1.13001 -3.01262 -0.96123 -3.11007 -0.96950 1.08188 1.02043 3.10865 -1.12065 3.11055 -1.08441 0.96947 -1.11979 0.96844 3.02232 1.25969 -2.92401 -0.88478 -2.89024 -0.79075 1.24848 -0.88131 1.21818 -3.02578 0.00931 3.10878 -3.13028 -0.03080 -3.11342 0.00828 0.02634 -3.13515 -1.26509 0.87509 2.99131 2.91220 -1.23080 0.88542 0.88598 3.02616 -1.14080 3.11278 -0.04576 0.00973 3.13437 -0.00004 3.13592 -3.12155 0.01441 0.01735 3.14098 -3.10702 0.01660 -0.02204 3.13766 3.12520 0.00172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000015 0.002436 0.000572 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.657368e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 14 14 15 15 16 16 17 17 18 12 13 4 5 6 8 9 14 7 10 19 8 20 21 9 22 23 11 24 25 26 27 28 29 12 15 13 30 31 16 32 33 34 35 36 17 37 18 38 18 39 40 1.8428 1.8967 1.4965 1.486 1.4857 1.4794 1.4823 1.4744 1.5637 1.5362 1.1236 1.5376 1.1211 1.104 1.5361 1.1023 1.12 1.5449 1.1072 1.108 1.1215 1.1068 1.1064 1.12 1.4262 1.4209 1.5351 1.1108 1.1052 1.4175 1.1042 1.1048 1.105 1.1053 1.1203 1.4118 1.0969 1.4116 1.0951 1.4118 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 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 12 4 4 5 8 8 9 2 2 2 7 7 10 2 2 2 8 8 20 2 2 2 9 9 22 4 4 4 11 11 24 3 3 3 5 5 26 3 3 3 6 6 28 4 4 12 7 7 7 13 13 30 1 1 10 1 1 1 11 11 32 3 3 3 34 34 35 10 10 17 12 12 18 15 15 18 16 16 17 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 5 6 6 9 14 14 7 10 19 10 19 19 8 20 21 20 21 21 9 22 23 22 23 23 11 24 25 24 25 25 5 26 27 26 27 27 6 28 29 28 29 29 12 15 15 13 30 31 30 31 31 10 16 16 11 32 33 32 33 33 34 35 36 35 36 36 17 37 37 18 38 38 18 39 39 17 40 40 101.4947 111.8993 113.758 109.5304 109.9348 112.4285 112.5344 111.3238 112.9791 108.7517 113.0996 105.2196 104.8632 110.8457 111.1446 109.6721 108.8348 108.3911 107.8619 110.4791 109.0409 111.4461 108.934 108.7751 108.1022 116.364 108.3436 107.6864 108.2516 109.8824 105.8037 110.6699 111.4764 108.826 108.5725 109.2635 107.9715 110.6914 108.6803 111.5049 109.252 108.5412 108.113 125.5395 117.0825 117.3779 115.0313 108.2261 109.5094 107.5611 108.8026 107.4393 124.2341 115.3672 120.358 114.9574 107.1661 102.9066 111.9911 110.7816 108.4892 109.6501 109.721 113.3303 108.0209 107.96 108.0051 122.4094 118.2846 119.2964 121.0895 118.6563 120.247 119.4382 120.067 120.4941 119.2957 119.9717 120.7245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 12 12 12 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 9 9 9 14 14 14 8 8 8 14 14 14 8 8 8 9 9 9 2 2 2 10 10 10 19 19 19 2 2 7 7 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 15 15 4 4 12 12 7 7 7 30 30 30 31 31 31 1 1 10 10 10 10 37 37 12 12 38 38 15 15 39 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 12 12 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 16 11 32 33 7 10 19 7 10 19 8 20 21 8 20 21 9 22 23 9 22 23 5 26 27 5 26 27 6 28 29 6 28 29 34 35 36 34 35 36 11 24 25 11 24 25 11 24 25 12 15 12 15 12 15 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 13 30 31 13 30 31 13 30 31 1 16 1 16 17 37 17 37 1 32 33 1 32 33 1 32 33 18 38 18 38 18 39 18 39 17 40 17 40 16 40 16 -56.0301 126.2904 74.6088 -50.5646 -164.8511 62.8454 -168.6195 -52.6306 -172.3617 -43.8265 72.1624 -175.3756 63.4489 -55.7286 57.5174 -63.6581 177.1644 176.1864 56.4962 -62.7605 -57.761 -177.4512 63.2921 57.2739 -63.6732 177.351 -176.5177 62.5352 -56.4406 -57.7484 -177.7323 63.193 176.1031 56.1192 -62.9555 176.9987 58.5118 -62.2989 -58.2091 -176.6961 62.4932 45.6751 -76.5054 169.4853 -82.7957 155.0238 41.0145 163.3101 41.1296 -72.8796 -62.8194 117.073 64.79 -115.3175 178.8993 -1.2082 -57.7872 64.8671 -177.6021 64.7409 -172.6049 -55.074 -178.1986 -55.5443 61.9865 58.4633 178.1043 -64.2195 178.2179 -62.1411 55.5352 -64.1649 55.4761 173.1523 72.2012 -167.5101 -50.6757 -165.57 -45.2813 71.5531 -50.4693 69.8194 -173.3462 0.5614 178.1314 -179.3308 -1.7608 -178.3893 0.4721 1.5122 -179.6265 -72.4664 50.1517 171.4214 166.88 -70.502 50.7678 50.7877 173.4057 -65.3245 178.3285 -2.6412 0.5518 179.5821 -0.012 179.6733 -178.8622 0.823 0.9936 179.9663 -178.0214 0.9513 -1.2551 179.7802 179.061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.2388999999999 AuxInfo=1/0/N:14,17,18,11,15,7,16,8,9,5,6,13,10,4,12,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,5.3,7.3,13.3,15.3/rA:40SNNCCCCCCC3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s3s5;s3s6;s4;s7;s1s10;s1s11;s3;s10;s12;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.376240 0.000000 5.695342 2.913546 0.000000 3.274444 1.507574 4.322265 0.000000 4.723077 1.503830 2.479344 2.466840 0.000000 3.877655 1.500666 2.487442 2.500239 2.444208 0.000000 3.357440 2.517083 5.288246 1.550235 3.072305 3.854334 0.000000 5.360687 2.485029 1.500307 3.825477 1.541653 2.894288 4.402011 0.000000 4.641672 2.483747 1.500508 3.848012 2.887934 1.541917 4.983752 2.447229 0.000000 2.797614 2.516688 5.169364 1.521165 3.813755 2.838030 2.534378 4.992714 4.294852 0.000000 2.750100 2.924725 5.451055 2.611845 3.532981 4.281386 1.532041 4.458402 5.080009 3.345610 0.000000 1.760601 3.210084 5.749751 2.592878 4.662242 3.438325 3.177545 5.609813 4.647017 1.398466 3.401396 0.000000 1.817649 3.738799 6.313650 3.324190 4.726954 4.789785 2.548135 5.553056 5.615903 3.376883 1.518139 2.830143 0.000000 6.717464 4.293960 1.493749 5.755977 3.813327 3.818947 6.624257 2.458169 2.458393 6.555195 6.580783 6.985833 7.390313 0.000000 4.073688 3.536786 5.859157 2.496138 4.645193 3.495664 3.582007 5.876806 5.015592 1.409512 4.646196 2.407354 4.682250 7.277513 0.000000 2.665974 4.502979 6.831732 3.869063 5.972821 4.431355 4.477629 6.872781 5.588901 2.439165 4.705804 1.401327 3.877200 8.012253 2.787167 0.000000 4.542232 4.736891 6.918645 3.799858 5.953630 4.470993 4.770080 7.087227 5.894851 2.442080 5.670499 2.787769 5.382355 8.263030 1.394809 2.415679 0.000000 3.986981 5.134153 7.353186 4.342114 6.522981 4.870231 5.140182 7.524950 6.148302 2.823691 5.699385 2.422316 5.055326 8.597508 2.420386 1.395593 1.399389 0.000000 4.377300 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3.399800 0.000000 1.842760 3.237862 5.771640 2.634617 4.673423 3.502798 3.296405 5.611930 4.675029 1.426237 3.513029 0.000000 1.896694 3.752629 6.285361 3.324380 4.637945 4.844573 2.598122 5.488127 5.654198 3.396307 1.535074 2.895897 0.000000 6.736414 4.305932 1.474410 5.763455 3.810727 3.812242 6.618702 2.454986 2.458870 6.591582 6.637135 7.008042 7.390450 0.000000 4.179549 3.569794 5.960957 2.523156 4.728135 3.573983 3.611936 5.952182 5.081389 1.420866 4.685510 2.432449 4.698987 7.361851 0.000000 2.764620 4.536957 6.865273 3.915307 5.999274 4.502748 4.609371 6.886279 5.624596 2.467163 4.840185 1.417478 3.988816 8.042562 2.796555 0.000000 4.672219 4.788379 7.032346 3.850589 6.047548 4.569889 4.845570 7.171875 5.976551 2.482357 5.753488 2.834550 5.448536 8.359415 1.411751 2.436471 0.000000 4.108194 5.182752 7.430650 4.399853 6.590032 4.960840 5.259495 7.578254 6.209875 2.867339 5.821695 2.463419 5.159655 8.662972 2.438348 1.411629 1.411837 0.000000 4.457675 2.140806 4.541772 1.123550 2.658895 2.850982 2.151700 4.121388 4.245274 2.123159 3.527319 3.476646 4.345912 6.014335 2.477907 4.584037 3.889370 4.758386 0.000000 5.563914 2.160253 2.766411 2.778251 1.121064 2.729958 3.469137 2.175755 3.305486 4.126048 4.290968 5.197398 5.483134 4.108577 4.705302 6.440775 6.055467 6.811892 2.487196 0.000000 4.810188 2.128694 3.422133 2.686827 1.103981 3.389955 2.593744 2.157319 3.858446 4.173484 2.913665 4.953082 4.292694 4.604456 5.154856 6.346295 6.509027 7.020144 2.935200 1.798549 0.000000 3.469239 2.119225 3.427044 2.716672 3.383533 1.102306 4.121086 3.863644 2.161865 2.484788 4.540397 2.790641 4.662822 4.612073 3.131244 3.580843 3.867602 4.052465 3.223120 3.741027 4.224145 0.000000 4.932277 2.163006 2.761104 2.810070 2.730821 1.119981 4.282234 3.304051 2.172909 3.213545 5.082781 4.122158 5.672452 4.102419 3.481364 5.000745 4.498179 5.164584 2.709755 2.554099 3.748802 1.799062 0.000000 4.546783 2.897879 5.271039 2.181906 2.814407 4.285644 1.107220 4.212700 5.304338 3.481078 2.164321 4.354136 3.511543 6.594830 4.325761 5.665729 5.647201 6.220671 2.331228 3.093870 2.147557 4.765720 4.539882 0.000000 3.836859 3.453539 6.279933 2.173774 4.043680 4.647062 1.107964 5.452510 5.907801 2.669248 2.186035 3.338456 2.790482 7.661282 3.434075 4.450436 4.527849 4.961112 2.536702 4.358685 3.649577 4.726313 4.958384 1.766838 0.000000 4.913558 2.770951 2.158974 4.121783 2.172610 3.313779 4.438955 1.121460 2.734724 5.211698 4.126352 5.547750 5.036805 2.765770 6.332074 6.835556 7.491962 7.708584 4.661722 3.096072 2.449244 4.110805 4.018149 4.407375 5.540082 0.000000 6.358820 3.439761 2.114361 4.634550 2.170749 3.865017 5.008440 1.106834 3.382363 5.938285 5.128761 6.628664 6.313349 2.670603 6.806220 7.927208 8.080399 8.577227 4.758611 2.465118 2.495634 4.903246 4.099216 4.621815 6.080263 1.802422 0.000000 5.412977 3.434308 2.114656 4.656444 3.861890 2.169027 5.944329 3.380288 1.106420 4.909675 6.193216 5.220471 6.565409 2.670163 5.451083 5.957552 6.171435 6.394152 4.949509 4.104955 4.900207 2.502344 2.464552 6.280528 6.783258 3.745864 4.209654 0.000000 4.157954 2.756347 2.160722 4.125303 3.299212 2.169883 5.082878 2.731241 1.120034 4.501231 4.926675 4.529680 5.219953 2.773300 5.464026 5.473732 6.279066 6.276305 4.770190 4.011232 4.094964 2.454381 3.092404 5.506894 6.005176 2.562037 3.746563 1.802546 0.000000 3.841491 3.955620 6.263240 3.557168 4.147792 5.389506 2.166589 5.080546 6.127849 4.384591 1.110758 4.521172 2.149225 7.362918 5.582113 5.787397 6.652767 6.745908 4.278763 4.903350 3.343114 5.629934 6.045831 2.381447 2.566976 4.713958 5.583123 7.182221 5.877766 0.000000 3.003589 2.589471 4.644444 2.828825 2.891998 3.935720 2.179210 3.570178 4.448469 3.755855 1.105249 3.855855 2.161414 5.691864 5.104721 5.231839 6.215569 6.270399 3.742789 3.880071 2.384236 4.245899 4.751373 2.570818 3.094401 3.095837 4.264194 5.515962 4.119780 1.786396 0.000000 2.460253 4.414571 7.136699 3.633170 5.351062 5.464524 2.818284 6.369721 6.456462 3.443342 2.201146 2.942910 1.104166 8.322352 4.540246 3.804045 5.147754 4.844638 4.523828 6.062196 4.990204 5.188511 6.173414 3.761504 2.556318 6.024233 7.179023 7.315720 6.113371 2.580916 3.095660 0.000000 2.398758 4.555674 6.812666 4.340488 5.316358 5.630691 3.542046 5.956697 6.228552 4.454766 2.186415 3.805008 1.104771 7.770292 5.773722 4.771886 6.458624 6.036257 5.376669 6.256366 4.891243 5.460627 6.542826 4.318113 3.776176 5.322229 6.737783 7.153481 5.635061 2.433567 2.544134 1.792594 0.000000 7.244643 4.906547 2.119131 6.319012 4.597296 4.097531 7.345999 3.406699 2.698862 6.972863 7.453359 7.370075 8.101977 1.105022 7.600847 8.264692 8.478637 8.777955 6.511730 4.763122 5.500351 4.769974 4.247882 7.389508 8.339291 3.779595 3.669404 2.433846 3.122131 8.254388 6.556805 8.995264 8.526372 0.000000 7.567088 4.910481 2.120214 6.314423 4.100908 4.599323 7.045913 2.698719 3.411065 7.307157 7.104564 7.838840 8.019559 1.105271 8.053545 8.942481 9.136695 9.538268 6.452788 4.256867 4.766541 5.507029 4.755347 6.852297 8.108202 3.117951 2.437720 3.668602 3.787850 7.714188 6.150445 8.951429 8.384573 1.788402 0.000000 6.516080 4.589610 2.176515 6.085688 4.224076 4.228860 6.807245 2.789853 2.795089 6.856910 6.569478 7.067719 7.200696 1.120284 7.777328 8.098085 8.731258 8.870191 6.516384 4.762708 4.879208 4.891718 4.760018 6.865412 7.869288 2.631483 3.097984 3.098700 2.642432 7.266109 5.548413 8.202947 7.431511 1.799876 1.800592 0.000000 5.060114 3.732500 5.933649 2.670468 4.612193 3.751014 3.759771 5.913850 5.268967 2.167772 5.068256 3.424286 5.367691 7.368305 1.096941 3.893472 2.170685 3.429476 2.141395 4.337539 5.047899 3.585875 3.361338 4.215635 3.601060 6.461365 6.640546 5.626047 5.834432 5.879870 5.462677 5.229368 6.465107 7.604730 7.946267 7.918342 0.000000 2.821978 5.277882 7.480114 4.797279 6.745502 5.243843 5.342633 7.504098 6.182431 3.449208 5.296793 2.167297 4.190662 8.549411 3.891358 1.095066 3.432668 2.179271 5.569893 7.297207 7.053344 4.279267 5.862253 6.434513 5.197625 7.313606 8.572102 6.490508 5.855939 6.196545 5.653264 4.014770 4.761027 8.763302 9.495573 8.476857 4.988295 0.000000 5.767459 5.654203 7.741229 4.700562 6.815758 5.336535 5.704809 7.958850 6.734592 3.467295 6.733049 3.929905 6.493991 9.063689 2.177778 3.434800 1.095459 2.182422 4.527619 6.676026 7.309162 4.693402 5.073133 6.406435 5.320396 8.375122 8.815499 6.824610 7.143625 7.592339 7.213257 6.135565 7.516649 9.107461 9.808429 9.521258 2.497405 4.346868 0.000000 4.938258 6.244976 8.380497 5.495226 7.662478 5.928444 6.325707 8.605809 7.102281 3.962838 6.835552 3.452413 6.055206 9.560047 3.437850 2.176729 2.184958 1.095560 5.826148 7.872861 8.110698 4.964827 6.104485 7.294184 5.970634 8.718965 9.618301 7.182499 7.138936 7.736242 7.296194 5.674762 6.857712 9.601657 10.470022 9.747986 4.342500 2.510609 2.527461 0.000000 0.5753965 0.2645700 0.2324975 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= 228 228 229 229 229 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 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= 12246 NPrTT= 60474 LenC2= 11235 LenP2D= 36052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.33D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 229 229 229 229 229 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1090.96765810304 -1091.06195768458 -0.094299581543 -1091.26884888340 -0.206891198814 -1091.26938492435 -0.000536040950 -1091.27631931810 -0.006934393750 -1091.27655045264 -0.000231134542 -1091.27658745785 -0.000037005214 -1091.27659179505 -0.000004337192 -1091.27689789813 -0.000306103083 -1091.27689855867 -0.000000660537 -1091.27689835829 0.000000200374 -1091.27689873024 -0.000000371948 -1091.27689873981 -0.000000009564 -1091.27689874067 -0.000000000860 -1091.27689874073 -0.000000000065 -1091.27689874071 0.000000000016 -1091.27689874071 0.000000000000 -1091.27689874 17 1.087045756758e+03 -5.608792373610e+03 1.904505396290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 402653184 MDV= 37200393 LenX= 37200393 LenY= 37146128 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.39575565e-03 -2.62762966e-01 4.92178119e-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 16 7 7 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 -0.008417958 -0.001637864 -0.044993828 -0.002888958 0.009148563 0.013663377 -0.002211865 -0.009534286 -0.014982337 -0.003539488 0.000506218 -0.000997728 0.001772926 -0.008525625 -0.011175984 0.002381704 -0.005480726 -0.012267275 -0.004211419 -0.005413986 0.010315122 -0.000940300 0.008651740 0.010047898 -0.000855750 0.005932489 0.010761294 -0.008378622 0.004456533 0.018544942 -0.011431646 -0.012997850 0.003336609 0.008421597 0.003592611 0.001410422 0.000817108 -0.019647355 0.004320552 0.002197204 0.008710114 0.014852003 -0.001481479 -0.001270270 0.003154628 0.007268631 0.005705482 -0.004059540 0.006155575 0.008930310 0.005866999 0.007218637 0.007243780 -0.002087152 0.000987310 0.000360420 -0.006901015 0.001109223 0.003787492 0.001250803 -0.000404764 0.002374838 -0.001294536 -0.004442522 -0.002072728 0.003133700 -0.001711875 0.000600862 0.003547979 -0.000013257 -0.000001485 -0.000531736 -0.000578333 0.000118539 0.000358361 0.001772143 -0.000425770 -0.004031000 0.001180541 0.001285283 -0.000741874 -0.000211002 -0.001734868 0.001308947 -0.000533660 -0.003933007 -0.000919153 0.002284565 -0.000962203 0.001399880 0.006160705 0.000677129 0.001511020 0.000093719 0.001228017 0.000644320 -0.000891404 0.002959597 0.000542419 0.000396683 0.002144739 -0.001430382 -0.001963346 -0.001738265 0.001204278 0.002414521 -0.006682779 -0.008176891 -0.002880976 -0.000149684 0.003607680 -0.000749186 -0.002255566 -0.001412638 0.001880762 0.003405201 0.002884231 0.004224254 0.002644358 -0.001664391 0.044993828 0.007032578 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1091.28875175309 -1091.28884237858 -0.000090625495 -1091.28884205789 0.000000320697 -1091.28887117969 -0.000029121799 -1091.28887162642 -0.000000446734 -1091.28887154619 0.000000080226 -1091.28887194490 -0.000000398702 -1091.28887195429 -0.000000009395 -1091.28887195488 -0.000000000589 -1091.28887195491 -0.000000000030 -1091.28887195494 -0.000000000028 -1091.28887195 11 1.086538954243e+03 -5.578151398428e+03 1.889441635802e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 402653184 MDV= 37200393 LenX= 37200393 LenY= 37146128 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= 27028 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 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 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8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 0.74104 1.22735 0.97798 1.00743 1.07614 0.85181 1.81018 1.78874 1.79644 0.20915 0.21249 0.21166 0.84887 0.57506 0.66902 0.89408 0.31159 0.59383 1.15942 0.83082 0.82899 0.79272 0.88578 0.98861 1.12768 0.07833 0.12962 0.28490 1.15941 0.83089 0.83497 0.73112 0.89808 0.98610 1.12453 0.04466 0.13924 0.30921 1.17438 0.81394 0.72479 0.65123 0.81287 0.88935 0.88251 -0.00354 0.07711 0.09717 1.17431 0.81413 0.73089 0.63155 0.82339 0.93236 0.88173 0.03375 0.17303 0.16583 1.17431 0.81412 0.73106 0.64084 0.92198 0.80160 0.91561 0.10798 0.08430 0.15367 1.17431 0.81415 0.72310 0.65523 0.92051 0.84821 0.88499 0.23253 0.06465 0.15750 1.17434 0.81415 0.73128 0.63366 0.90941 0.80745 0.91346 0.13901 0.10030 0.17124 1.17433 0.81415 0.73104 0.63722 0.82104 0.92687 0.88351 0.05088 0.19913 0.16138 1.17441 0.81382 0.75278 0.42559 0.85039 0.83995 0.88544 0.00512 0.00850 -0.29097 1.17429 0.81425 0.72464 0.60590 0.89982 0.89458 0.86423 0.15046 0.15066 0.04242 1.17443 0.81376 0.73392 0.71531 0.86230 0.83251 0.86966 0.16752 0.16023 0.07576 1.17438 0.81419 0.71891 0.77718 0.92345 0.81042 0.89070 0.21911 0.18502 0.17657 1.17430 0.81432 0.73527 0.68108 0.83709 0.94026 0.89763 0.12404 0.22128 0.18912 1.17440 0.81400 0.75392 0.54741 0.86299 0.83804 0.90887 0.16685 0.15005 0.23357 1.17441 0.81402 0.75514 0.53382 0.84516 0.84472 0.91800 0.10352 0.05133 0.20776 1.17441 0.81414 0.75382 0.52810 0.85570 0.85115 0.90089 0.11249 0.19411 0.05491 1.17442 0.81415 0.75504 0.53862 0.86600 0.84506 0.89343 0.18482 0.14918 0.02376 0.51520 0.30312 0.50937 0.30026 0.51874 0.27523 0.51508 0.25484 0.51006 0.30493 0.51645 0.26935 0.51230 0.26805 0.50872 0.30682 0.51545 0.28148 0.51545 0.28074 0.50861 0.29695 0.51239 0.29365 0.50909 0.24710 0.51008 0.23338 0.51051 0.23759 0.51319 0.26465 0.51325 0.26655 0.50873 0.30443 0.51678 0.24518 0.51419 0.22931 0.51591 0.25554 0.51551 0.25443 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 S N N 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 0.197147 -0.106871 -0.058202 -0.119823 -0.360972 -0.345465 -0.475172 -0.394295 -0.399557 0.534956 -0.321241 -0.405405 -0.689922 -0.614391 -0.450091 -0.247885 -0.239720 -0.244470 0.181682 0.190369 0.206027 0.230085 0.185007 0.214195 0.219651 0.184465 0.203078 0.203812 0.194449 0.193958 0.243815 0.256535 0.251905 0.222163 0.220195 0.186833 0.238044 0.256495 0.228551 0.230063 0.00000 3.64045129e-03 -2.86809561e-01 5.42213572e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0093 -0.7290 1.3782 1.5591 -111.4660 -109.0765 -116.7330 4.9038 2.6998 -2.0972 0.9592 3.3487 -4.3078 4.9038 2.6998 -2.0972 -6.5277 12.7365 47.4648 15.5814 23.2636 -5.3481 1.5862 15.8846 9.4457 9.7368 -4328.5904 -1652.9639 -1013.7872 127.5583 2.4232 2.9951 -16.1002 14.0871 -32.6521 -972.9910 -913.0545 -433.0947 -54.1557 24.8391 28.7231 0 -1091.288872 8.003E-9 3.502E-5 0.7131108,2.4896616,-3.2027724,3.6458434,2.0072532,-1.5592318 C01 [X(C15H22N2S1)] 0.0036405 -0.2868096 0.5422136 @ 0.000022929 -0.000030393 0.000015606 0.000049809 -0.000020722 0.000078234 0.000004817 0.000014535 0.000015173 -0.000124552 -0.000020192 -0.000075737 -0.000012168 -0.000035059 -0.000024850 -0.000011003 0.000025209 -0.000043700 0.000021034 -0.000031620 0.000034294 -0.000019845 -0.000073112 0.000048621 0.000042778 0.000053629 -0.000005145 0.000065506 0.000102183 0.000078322 -0.000035627 -0.000062800 0.000027554 -0.000029692 -0.000059498 -0.000090382 0.000034591 0.000114904 -0.000082836 -0.000070222 0.000012678 -0.000025229 -0.000021186 -0.000026520 -0.000012949 0.000015159 0.000068906 0.000084058 0.000000767 0.000015809 0.000046045 -0.000008673 0.000002689 -0.000005321 0.000010247 0.000005245 -0.000002789 -0.000014252 -0.000011702 -0.000009157 0.000001139 0.000002509 -0.000009086 -0.000008787 0.000003642 0.000017197 -0.000005780 -0.000004242 0.000020397 -0.000003997 -0.000005533 -0.000019332 -0.000003861 -0.000007378 -0.000014408 0.000021048 -0.000001997 -0.000020632 0.000011492 -0.000006385 -0.000018955 0.000003725 -0.000015701 0.000013434 0.000002958 -0.000015808 -0.000006649 0.000024118 0.000008338 -0.000029075 0.000030750 0.000014813 -0.000013034 0.000012159 0.000004835 -0.000000889 0.000015498 -0.000007526 0.000001488 0.000001740 -0.000011372 0.000000350 0.000006832 -0.000014424 -0.000013446 0.000013264 -0.000014165 -0.000019624 -0.000024837 -0.000012356 0.000016225 0.000000333 0.000015046 -0.000001033 -0.000012830 0.000005477 0.000024354 -0.000005376 0.000018059 0.000022904 240.2388999999999 AuxInfo=1/0/N:14,17,18,11,15,7,16,8,9,5,6,13,10,4,12,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,5.3,7.3,13.3,15.3/rA:40SNNCCCCCCC3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s3s5;s3s6;s4;s7;s1s10;s1s11;s3;s10;s12;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000210819 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H22N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.2388999999999 0 1 AuxInfo=1/0/N:14,17,18,11,15,7,16,8,9,5,6,13,10,4,12,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,5.3,7.3,13.3,15.3/rA:40SNNCCCCCCC3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s3s5;s3s6;s4;s7;s1s10;s1s11;s3;s10;s12;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20143.inp" -scrdir="/scratch/" chk=000210819-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 000210819 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 32 14 14 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 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000388 0.000089 0.043230 0.015538 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.833446e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1510.8819088898 232 532 232 71 71 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 0 240.2388999999999 AuxInfo=1/0/N:14,17,18,11,15,7,16,8,9,5,6,13,10,4,12,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,5.3,7.3,13.3,15.3/rA:40SNNCCCCCCC3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s3s5;s3s6;s4;s7;s1s10;s1s11;s3;s10;s12;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.452822 0.000000 5.707292 2.914754 0.000000 3.367025 1.496539 4.331300 0.000000 4.720086 1.485961 2.481665 2.471147 0.000000 3.993051 1.485743 2.483107 2.497724 2.427272 0.000000 3.521452 2.527161 5.269352 1.563660 3.008425 3.872027 0.000000 5.342333 2.489643 1.479407 3.832118 1.537579 2.874766 4.371211 0.000000 4.702427 2.482768 1.482251 3.844066 2.869171 1.536134 4.998449 2.425082 0.000000 2.896041 2.528761 5.211537 1.536215 3.840519 2.887317 2.586472 5.015775 4.324355 0.000000 2.900160 2.994812 5.476063 2.641486 3.477579 4.371245 1.544948 4.452093 5.171534 3.399800 0.000000 1.842760 3.237862 5.771640 2.634617 4.673423 3.502798 3.296406 5.611930 4.675029 1.426237 3.513029 0.000000 1.896694 3.752628 6.285361 3.324380 4.637945 4.844573 2.598121 5.488127 5.654198 3.396307 1.535073 2.895898 0.000000 6.736415 4.305933 1.474410 5.763455 3.810727 3.812242 6.618703 2.454986 2.458871 6.591583 6.637135 7.008042 7.390450 0.000000 4.179550 3.569794 5.960957 2.523156 4.728135 3.573983 3.611936 5.952183 5.081389 1.420866 4.685510 2.432449 4.698986 7.361851 0.000000 2.764620 4.536957 6.865272 3.915307 5.999274 4.502748 4.609371 6.886279 5.624596 2.467162 4.840184 1.417478 3.988816 8.042562 2.796555 0.000000 4.672220 4.788380 7.032346 3.850590 6.047549 4.569890 4.845571 7.171876 5.976551 2.482357 5.753488 2.834550 5.448536 8.359415 1.411751 2.436471 0.000000 4.108195 5.182751 7.430650 4.399852 6.590032 4.960840 5.259495 7.578254 6.209874 2.867338 5.821695 2.463418 5.159655 8.662972 2.438348 1.411630 1.411836 0.000000 4.457675 2.140806 4.541772 1.123550 2.658895 2.850982 2.151700 4.121388 4.245274 2.123160 3.527319 3.476646 4.345912 6.014335 2.477907 4.584036 3.889371 4.758385 0.000000 5.563914 2.160252 2.766412 2.778251 1.121064 2.729958 3.469138 2.175755 3.305486 4.126048 4.290968 5.197398 5.483133 4.108578 4.705302 6.440775 6.055468 6.811891 2.487196 0.000000 4.810188 2.128694 3.422134 2.686827 1.103981 3.389956 2.593745 2.157319 3.858446 4.173485 2.913665 4.953083 4.292694 4.604457 5.154856 6.346295 6.509028 7.020144 2.935200 1.798549 0.000000 3.469239 2.119226 3.427044 2.716671 3.383534 1.102307 4.121086 3.863644 2.161866 2.484788 4.540397 2.790641 4.662822 4.612074 3.131244 3.580842 3.867601 4.052465 3.223120 3.741027 4.224146 0.000000 4.932277 2.163007 2.761104 2.810071 2.730822 1.119982 4.282235 3.304051 2.172908 3.213546 5.082782 4.122158 5.672452 4.102419 3.481365 5.000745 4.498180 5.164584 2.709755 2.554099 3.748803 1.799062 0.000000 4.546784 2.897879 5.271039 2.181906 2.814407 4.285645 1.107221 4.212700 5.304338 3.481078 2.164322 4.354137 3.511543 6.594830 4.325761 5.665729 5.647202 6.220671 2.331228 3.093870 2.147557 4.765720 4.539883 0.000000 3.836860 3.453539 6.279934 2.173775 4.043681 4.647063 1.107965 5.452511 5.907801 2.669249 2.186035 3.338457 2.790482 7.661283 3.434075 4.450437 4.527850 4.961112 2.536703 4.358685 3.649578 4.726314 4.958385 1.766838 0.000000 4.913558 2.770951 2.158974 4.121782 2.172610 3.313779 4.438955 1.121460 2.734724 5.211698 4.126352 5.547750 5.036804 2.765770 6.332074 6.835555 7.491963 7.708583 4.661722 3.096072 2.449244 4.110806 4.018149 4.407375 5.540082 0.000000 6.358820 3.439760 2.114362 4.634549 2.170749 3.865017 5.008439 1.106834 3.382363 5.938285 5.128761 6.628663 6.313349 2.670603 6.806219 7.927208 8.080399 8.577226 4.758610 2.465118 2.495633 4.903247 4.099216 4.621815 6.080263 1.802422 0.000000 5.412977 3.434308 2.114656 4.656444 3.861891 2.169027 5.944329 3.380288 1.106420 4.909675 6.193216 5.220470 6.565409 2.670164 5.451083 5.957551 6.171435 6.394151 4.949508 4.104955 4.900207 2.502344 2.464552 6.280529 6.783259 3.745865 4.209654 0.000000 4.157954 2.756348 2.160722 4.125303 3.299212 2.169883 5.082879 2.731241 1.120034 4.501232 4.926675 4.529680 5.219953 2.773301 5.464027 5.473732 6.279067 6.276305 4.770190 4.011233 4.094965 2.454382 3.092404 5.506895 6.005177 2.562037 3.746563 1.802547 0.000000 3.841491 3.955619 6.263240 3.557168 4.147792 5.389505 2.166588 5.080545 6.127848 4.384591 1.110758 4.521172 2.149224 7.362918 5.582113 5.787397 6.652768 6.745908 4.278762 4.903350 3.343113 5.629934 6.045831 2.381447 2.566975 4.713958 5.583122 7.182221 5.877767 0.000000 3.003589 2.589470 4.644444 2.828824 2.891998 3.935720 2.179209 3.570178 4.448469 3.755854 1.105249 3.855854 2.161413 5.691864 5.104721 5.231838 6.215570 6.270398 3.742789 3.880071 2.384237 4.245899 4.751373 2.570818 3.094401 3.095837 4.264194 5.515962 4.119780 1.786396 0.000000 2.460253 4.414571 7.136699 3.633171 5.351062 5.464525 2.818284 6.369721 6.456462 3.443343 2.201146 2.942910 1.104166 8.322352 4.540246 3.804045 5.147755 4.844639 4.523829 6.062197 4.990205 5.188511 6.173415 3.761505 2.556318 6.024233 7.179023 7.315720 6.113371 2.580916 3.095659 0.000000 2.398757 4.555674 6.812666 4.340488 5.316358 5.630691 3.542045 5.956698 6.228552 4.454766 2.186415 3.805008 1.104772 7.770293 5.773722 4.771886 6.458624 6.036257 5.376669 6.256367 4.891244 5.460627 6.542826 4.318114 3.776176 5.322229 6.737784 7.153481 5.635062 2.433568 2.544134 1.792594 0.000000 7.244643 4.906546 2.119130 6.319011 4.597295 4.097530 7.345999 3.406698 2.698862 6.972864 7.453359 7.370074 8.101976 1.105022 7.600848 8.264691 8.478637 8.777955 6.511730 4.763121 5.500351 4.769974 4.247881 7.389507 8.339291 3.779595 3.669404 2.433846 3.122131 8.254388 6.556804 8.995264 8.526373 0.000000 7.567088 4.910481 2.120214 6.314423 4.100908 4.599323 7.045913 2.698719 3.411064 7.307157 7.104564 7.838840 8.019559 1.105270 8.053545 8.942480 9.136695 9.538267 6.452787 4.256867 4.766541 5.507029 4.755347 6.852297 8.108202 3.117951 2.437721 3.668601 3.787849 7.714188 6.150445 8.951429 8.384574 1.788401 0.000000 6.516080 4.589610 2.176514 6.085688 4.224076 4.228859 6.807244 2.789853 2.795089 6.856910 6.569479 7.067719 7.200696 1.120284 7.777329 8.098085 8.731258 8.870191 6.516383 4.762708 4.879208 4.891719 4.760018 6.865413 7.869288 2.631483 3.097984 3.098701 2.642432 7.266109 5.548413 8.202947 7.431511 1.799876 1.800591 0.000000 5.060115 3.732500 5.933649 2.670468 4.612193 3.751014 3.759772 5.913850 5.268967 2.167772 5.068256 3.424286 5.367691 7.368306 1.096941 3.893472 2.170686 3.429476 2.141395 4.337539 5.047899 3.585875 3.361339 4.215635 3.601060 6.461365 6.640546 5.626046 5.834433 5.879870 5.462677 5.229368 6.465107 7.604730 7.946267 7.918343 0.000000 2.821978 5.277883 7.480114 4.797279 6.745503 5.243843 5.342633 7.504098 6.182431 3.449207 5.296793 2.167297 4.190662 8.549412 3.891358 1.095067 3.432668 2.179272 5.569893 7.297208 7.053345 4.279267 5.862253 6.434513 5.197625 7.313606 8.572102 6.490508 5.855940 6.196546 5.653263 4.014771 4.761027 8.763302 9.495573 8.476857 4.988296 0.000000 5.767459 5.654203 7.741229 4.700562 6.815758 5.336535 5.704809 7.958850 6.734592 3.467295 6.733049 3.929905 6.493990 9.063689 2.177778 3.434799 1.095459 2.182422 4.527619 6.676025 7.309162 4.693401 5.073133 6.406435 5.320396 8.375122 8.815499 6.824610 7.143625 7.592339 7.213257 6.135565 7.516648 9.107461 9.808429 9.521258 2.497405 4.346868 0.000000 4.938258 6.244976 8.380497 5.495226 7.662478 5.928444 6.325707 8.605809 7.102281 3.962837 6.835552 3.452413 6.055206 9.560047 3.437851 2.176729 2.184957 1.095560 5.826148 7.872862 8.110698 4.964827 6.104486 7.294184 5.970635 8.718965 9.618301 7.182499 7.138936 7.736242 7.296193 5.674762 6.857712 9.601657 10.470022 9.747986 4.342500 2.510608 2.527462 0.000000 C15H22N2S 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 0 240.2388999999999 AuxInfo=1/0/N:14,17,18,11,15,7,16,8,9,5,6,13,10,4,12,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,5.3,7.3,13.3,15.3/rA:40SNNCCCCCCC3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s3s5;s3s6;s4;s7;s1s10;s1s11;s3;s10;s12;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5753965 0.2645700 0.2324975 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= 12246 NPrTT= 60474 LenC2= 11235 LenP2D= 36052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.33D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 231 231 231 231 231 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1090.98545564842 -1091.06940185781 -0.083946209390 -1091.27816465073 -0.208762792923 -1091.28007734994 -0.001912699210 -1091.28832413960 -0.008246789655 -1091.28879147140 -0.000467331803 -1091.28883713213 -0.000045660728 -1091.28884254635 -0.000005414217 -1091.28879121275 0.000051333599 -1091.28879180152 -0.000000588775 -1091.28879166859 0.000000132928 -1091.28879226656 -0.000000597964 -1091.28879227989 -0.000000013335 -1091.28879228104 -0.000000001145 -1091.28879228119 -0.000000000153 -1091.28879228124 -0.000000000054 -1091.28879228127 -0.000000000028 -1091.28879228 17 1.086539306823e+03 -5.578151404388e+03 1.889441396394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 402653184 MDV= 37200005 LenX= 37200005 LenY= 37145740 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= 27028 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606158. 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= 27028 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= 1.14D-14 1.00D-09 XBig12= 2.47D+02 5.46D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 3.84D+01 1.14D+00. 120 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 2.09D-01 4.01D-02. 120 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 5.24D-05 5.49D-04. 62 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 7.75D-09 5.87D-06. 3 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 7.01D-13 5.48D-08. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 5.03D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 547 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.848 27.096 192.232 5.485 -6.406 165.275 302.111 64.722 344.230 20.831 -30.231 326.360 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7130.900S 2017-11-20T17:02:46.000+01:00 -88.06944 -13.98199 -13.98018 -9.93188 -9.93170 -9.91984 -9.91716 -9.91145 -9.91101 -9.90774 -9.90664 -9.90625 -9.90614 -9.90570 -9.90401 -9.90377 -9.89519 -9.89386 -7.67066 -5.69416 -5.68921 -5.67939 -0.85118 -0.81701 -0.78149 -0.73284 -0.70448 -0.68988 -0.67913 -0.66334 -0.64018 -0.60250 -0.58518 -0.56605 -0.55631 -0.54231 -0.50916 -0.50353 -0.47899 -0.45623 -0.43603 -0.42337 -0.41322 -0.40835 -0.40187 -0.39802 -0.39311 -0.38466 -0.38086 -0.37347 -0.36279 -0.35792 -0.34741 -0.34098 -0.33198 -0.32482 -0.32178 -0.31960 -0.30309 -0.29991 -0.29708 -0.29522 -0.28468 -0.27922 -0.27558 -0.26475 -0.22979 -0.22116 -0.18292 -0.15619 -0.15395 -0.04613 -0.03935 0.02471 0.03707 0.07577 0.07877 0.08976 0.09684 0.10648 0.11042 0.11302 0.11643 0.12267 0.13160 0.13244 0.13365 0.13532 0.13996 0.14674 0.15383 0.15631 0.15825 0.16195 0.16695 0.17629 0.18076 0.18405 0.18664 0.19605 0.19910 0.20026 0.20487 0.20849 0.21864 0.22730 0.22896 0.23621 0.24263 0.25056 0.25197 0.26017 0.26508 0.27396 0.27817 0.29394 0.29654 0.30640 0.31198 0.31545 0.32768 0.33294 0.33561 0.34582 0.35348 0.35499 0.35668 0.36283 0.36616 0.37074 0.38434 0.38964 0.38989 0.39259 0.40666 0.40861 0.41269 0.42112 0.42884 0.43921 0.45109 0.45912 0.46190 0.47549 0.48577 0.49398 0.51347 0.52488 0.54092 0.54274 0.54817 0.56319 0.57121 0.58015 0.61098 0.62014 0.62304 0.63104 0.66203 0.67776 0.69039 0.70794 0.72064 0.74622 0.79745 0.80791 0.81768 0.83714 0.84342 0.87011 0.89470 0.90326 0.92683 0.93087 0.93323 0.94373 0.94675 0.96336 0.97532 0.99178 1.00003 1.01796 1.02769 1.04858 1.06105 1.07394 1.08765 1.09508 1.11546 1.12723 1.13058 1.15085 1.16038 1.16878 1.17170 1.18140 1.20616 1.22101 1.23394 1.24738 1.25864 1.29845 1.30984 1.34420 1.39046 1.41472 1.49974 1.53928 1.54373 1.64242 5.16757 5.20769 5.27081 7.51679 22.34393 22.50515 22.52231 22.55529 22.57374 22.59160 22.59936 22.62430 22.64031 22.66504 22.67917 22.68862 22.70307 22.71041 22.79548 31.53937 31.56961 191.77314 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 S N N 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 0.197003 -0.106805 -0.058069 -0.119849 -0.361104 -0.345425 -0.475066 -0.394329 -0.399628 0.534511 -0.321184 -0.405019 -0.689902 -0.614422 -0.449843 -0.247868 -0.239722 -0.244491 0.181730 0.190391 0.206062 0.230078 0.184948 0.214144 0.219573 0.184463 0.203087 0.203811 0.194453 0.193919 0.243829 0.256532 0.251910 0.222158 0.220196 0.186831 0.237999 0.256490 0.228536 0.230074 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 S N N C C C C C C C C C C C C C C C 0.197003 -0.106805 -0.058069 0.061881 0.035349 0.069601 -0.041349 -0.006780 -0.001364 0.534511 0.116565 -0.405019 -0.181460 0.014762 -0.211845 0.008622 -0.011186 -0.014416 0.00000 -5.24287750e-03 2.31610604e-01 5.68120664e-01 2.00848346e+02 2.70955081e+01 1.92231879e+02 5.48545367e+00 -6.40596797e+00 1.65274676e+02 -27.7770 -9.1831 -1.9839 0.0007 0.0009 0.0018 31.0522 36.4482 63.2745 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 30.0934 36.2715 63.2676 84.5430 118.2747 139.4017 195.9809 212.4616 218.3170 229.3213 247.3754 271.2629 280.3048 296.6733 326.1055 334.5023 350.5250 385.8187 399.1198 415.7314 436.1384 482.5473 488.3904 527.0359 564.8407 604.7438 610.2746 643.9071 660.1360 742.4672 756.4084 762.3683 766.2119 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