Gaussian 09 GINC-KIMIK2031 CBGUSER 000299827 EM64L-G09RevD.01 19-Apr-2018 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 278.1974999999998 0 1 AuxInfo=1/0/N:22,21,20,18,19,14,15,12,16,7,10,11,6,5,9,8,17,13,4,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3/rA:45OOONCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s1s7;s8;s8;s2s11;s9;s9;s12;s3s13s16;s14;s15;s18s19;s2;s3;s5;s5;s6;s6;s7;s7;s10;s10;s11;s12;s14;s15;s16;s18;s19;s20;s1;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27855.inp" -scrdir="/scratch/" chk=000299827.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 000299827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 18 18 19 19 20 21 21 21 22 22 22 10 39 13 21 17 22 5 6 7 8 23 24 9 25 26 10 27 28 11 12 14 15 29 30 13 31 16 32 17 18 33 19 34 17 35 20 36 20 37 38 40 41 42 43 44 45 1.4344 0.9763 1.3884 1.4543 1.3914 1.455 1.5004 1.5015 1.4966 1.5102 1.1193 1.1117 1.5107 1.1171 1.1127 1.54 1.112 1.1102 1.402 1.4035 1.4033 1.4025 1.1051 1.1038 1.3983 1.0918 1.3968 1.0884 1.4133 1.3966 1.0908 1.3981 1.0877 1.399 1.0892 1.3992 1.0889 1.398 1.0886 1.0878 1.0932 1.0962 1.0951 1.0948 1.0959 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 17 5 5 6 4 4 4 8 8 23 4 4 4 9 9 25 4 4 4 10 10 27 5 5 11 6 6 14 1 1 1 7 7 29 8 8 13 8 8 16 2 2 11 9 9 18 9 9 19 12 12 17 3 3 13 14 14 20 15 15 20 18 18 19 2 2 2 40 40 41 3 3 3 43 43 44 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 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 21 21 21 22 22 22 22 22 22 39 21 22 6 7 7 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 12 12 14 15 15 7 29 30 29 30 30 13 31 31 16 32 32 11 17 17 18 33 33 19 34 34 17 35 35 13 16 16 20 36 36 20 37 37 19 38 38 40 41 42 41 42 42 43 44 45 44 45 45 110.6722 114.403 113.5217 110.8983 111.7827 110.7271 110.2875 107.7752 112.9137 108.2984 111.175 106.1477 110.7817 107.8319 112.7598 108.2274 110.8912 106.0922 107.2361 110.4851 114.1686 109.2469 109.983 105.6728 119.9226 120.0059 120.0677 120.4475 119.8292 119.7068 109.4153 102.9778 110.0308 112.6172 111.8738 109.5606 119.6228 120.5587 119.8165 120.5128 120.2236 119.2605 116.3736 123.3129 120.1366 120.0608 119.4831 120.4527 119.9858 120.376 119.6381 119.6211 121.1772 119.2017 122.7984 117.0423 120.0146 120.187 119.8536 119.9594 120.2346 119.7958 119.9696 119.8244 120.0625 120.1132 108.9457 111.0116 102.1848 111.2809 111.3443 111.706 102.246 110.5793 109.2755 111.7369 111.3633 111.2775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 21 21 13 13 13 22 22 17 17 17 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 23 23 24 24 4 4 25 25 26 26 4 4 4 27 27 27 28 28 28 5 5 12 12 5 5 11 11 6 6 15 15 6 6 14 14 8 8 31 31 8 8 32 32 2 2 11 11 9 9 33 33 9 9 34 34 12 12 35 35 14 14 36 36 15 15 37 37 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 10 10 10 13 13 21 21 21 17 17 22 22 22 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 7 29 30 11 17 40 41 42 13 16 43 44 45 8 23 24 8 23 24 9 25 26 9 25 26 10 27 28 10 27 28 11 12 11 12 11 12 14 15 14 15 14 15 1 29 30 1 29 30 1 29 30 13 31 13 31 16 32 16 32 18 33 18 33 19 34 19 34 2 17 2 17 17 35 17 35 3 16 3 16 20 36 20 36 20 37 20 37 3 13 3 13 19 38 19 38 18 38 18 38 -67.9904 172.0311 55.3052 -123.2555 61.5823 70.2451 -52.6367 -171.8627 68.1738 -116.2064 -174.5389 -55.4417 67.3746 -168.849 -50.8134 66.0965 67.0567 -174.9076 -57.9978 67.2362 -174.501 -57.7115 -168.0697 -49.8069 66.9826 -145.4347 -26.4653 92.4645 90.3751 -150.6556 -31.7258 51.088 -129.6221 -66.6256 112.6643 177.1279 -3.5822 47.0753 -134.4061 -70.9468 107.5718 173.0733 -8.4081 179.4765 -66.6456 57.2782 59.7121 173.5899 -62.4862 -55.8464 58.0315 -178.0447 178.6256 -1.8823 -0.6638 178.8283 -177.7934 1.5595 1.4955 -179.1517 178.5579 -2.1096 0.0374 179.3699 -178.3456 1.5155 0.1841 -179.9548 -176.1221 -0.7964 4.3821 179.7077 -0.8413 179.2283 179.7997 -0.1307 -8.0697 176.4362 176.9425 1.4483 -0.2165 179.7918 -179.5425 0.4659 -0.2279 179.8258 179.9101 -0.0363 -176.3723 -0.6243 3.5595 179.3075 0.1734 -179.8515 -179.835 0.1401 0.0492 -179.9259 179.9954 0.0203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 80731 LenC2= 13754 LenP2D= 42782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.39D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00243 0.00378 0.00506 0.00651 0.00846 0.00963 0.00972 0.01168 0.01484 0.01553 0.01632 0.01807 0.01924 0.02015 0.02049 0.02069 0.02084 0.02088 0.02092 0.02103 0.02106 0.02111 0.02114 0.02115 0.02119 0.02123 0.02129 0.02265 0.03608 0.04536 0.04874 0.04892 0.04986 0.05424 0.05775 0.06360 0.06441 0.09216 0.09916 0.10040 0.10098 0.10151 0.10600 0.10663 0.11740 0.12636 0.13441 0.13493 0.13910 0.15780 0.15910 0.15977 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16042 0.16116 0.16486 0.16909 0.19043 0.19726 0.21162 0.21988 0.22017 0.22178 0.22386 0.22520 0.23262 0.23400 0.23504 0.24376 0.24627 0.24880 0.25097 0.25437 0.25525 0.27991 0.28591 0.31223 0.31573 0.31689 0.31856 0.32341 0.32403 0.32471 0.32625 0.33006 0.33098 0.33249 0.33302 0.33844 0.34173 0.34243 0.34268 0.34375 0.34447 0.34642 0.34743 0.34902 0.34952 0.34986 0.35020 0.35051 0.35103 0.35167 0.37750 0.38505 0.41328 0.41669 0.41682 0.41721 0.43129 0.44985 0.45260 0.45509 0.45823 0.45856 0.46051 0.46269 0.47171 0.48114 0.50996 0.52755 RFO step: Lambda=-9.25384258D-08. 1 2 3 0.00139859 0.00000101 0.00000000 0.00000074 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 2.78133 1.87194 2.67794 2.79893 2.67521 2.80083 2.80404 2.80365 2.80372 2.88088 2.09315 2.11515 2.88424 2.09246 2.11600 2.91691 2.09146 2.10838 2.67662 2.67705 2.67980 2.67704 2.08367 2.09651 2.66191 2.06799 2.66985 2.07220 2.69524 2.66806 2.07062 2.67226 2.07416 2.66512 2.06899 2.67447 2.07131 2.67134 2.07124 2.07096 2.09200 2.08835 2.08000 2.08005 2.08797 2.09118 1.90003 1.99854 1.99948 1.96532 1.99145 1.96647 1.97546 1.86213 1.95372 1.90593 1.90465 1.85732 1.98436 1.86971 1.94863 1.90000 1.90359 1.85204 1.94656 1.88991 1.96263 1.89544 1.89940 1.86714 2.10449 2.10633 2.07210 2.10810 2.10045 2.07386 1.95152 1.81855 1.94928 1.94129 1.90966 1.89150 2.11132 2.09344 2.07823 2.10598 2.08955 2.08760 2.06372 2.12540 2.09324 2.10496 2.07039 2.10778 2.10719 2.08554 2.09045 2.10178 2.12028 2.06112 2.13316 2.06825 2.08076 2.09832 2.09142 2.09345 2.09555 2.09264 2.09498 2.08648 2.09872 2.09798 1.92066 1.93856 1.84078 1.91590 1.91651 1.93030 1.83988 1.93760 1.92039 1.93075 1.91822 1.91585 -1.10435 3.08036 1.04223 -2.05097 1.13424 1.12124 -1.00402 -3.09589 1.13040 -2.05988 -3.09988 -1.00851 1.11588 -2.86157 -0.76490 1.26025 1.15158 -3.03493 -1.00978 1.19208 -2.99131 -0.97072 -2.80839 -0.70860 1.31199 -2.53744 -0.45287 1.60643 1.47628 -2.72233 -0.66303 0.71150 -2.45552 -1.36000 1.75617 2.89951 -0.26751 0.72096 -2.46350 -1.36167 1.73705 2.90798 -0.27648 -3.04721 -1.02210 1.06707 1.15468 -3.10340 -1.01422 -0.87203 1.15307 -3.04094 3.10674 -0.05610 -0.00991 3.11043 -3.08301 0.04646 0.03362 -3.12010 3.09724 -0.05533 -0.00213 3.12849 -3.09330 0.05040 0.00625 -3.13323 -3.13044 -0.03164 0.03222 3.13102 -0.01557 3.12240 3.13813 -0.00708 -0.04385 -3.13642 -3.14110 0.04951 -0.00297 3.13899 -3.13335 0.00860 -0.00529 -3.14099 3.13419 -0.00151 -3.12057 -0.02617 0.02452 3.11893 0.00398 -3.14154 -3.13798 -0.00032 0.00012 -3.13755 3.13581 -0.00186 0.00008 0.00000 0.00000 0.00000 0.00008 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00004 0.00002 -0.00002 0.00002 -0.00005 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00005 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00000 -0.00002 -0.00003 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 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0.00074 0.00063 0.00068 0.00077 0.00052 -0.00013 -0.00016 -0.00009 -0.00028 -0.00020 -0.00024 -0.00027 -0.00018 -0.00022 0.00060 0.00063 0.00052 0.00052 0.00055 0.00044 -0.00127 -0.00132 -0.00124 -0.00113 -0.00117 -0.00109 0.00022 0.00019 0.00008 0.00005 0.00009 0.00006 -0.00185 -0.00202 -0.00196 -0.00214 -0.00177 -0.00194 -0.00024 -0.00003 -0.00006 -0.00026 -0.00005 -0.00007 -0.00017 0.00004 0.00002 -0.00008 -0.00007 -0.00005 -0.00004 0.00003 0.00017 0.00001 0.00014 -0.00012 -0.00004 0.00006 0.00014 0.00007 0.00014 -0.00009 -0.00003 -0.00005 -0.00004 -0.00006 -0.00005 0.00014 0.00008 0.00000 -0.00006 -0.00007 0.00018 -0.00007 0.00018 0.00000 0.00000 -0.00008 -0.00008 0.00007 0.00005 0.00000 -0.00001 0.00001 -0.00023 0.00006 -0.00017 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00004 0.00001 -0.00002 0.00019 0.00002 -0.00003 -0.00005 0.00020 -0.00002 0.00016 -0.00001 0.00005 -0.00006 0.00004 -0.00002 0.00003 0.00000 0.00000 -0.00015 0.00002 -0.00004 0.00006 -0.00010 0.00000 -0.00003 0.00001 0.00000 -0.00009 -0.00002 0.00000 -0.00002 0.00010 -0.00005 -0.00002 -0.00006 -0.00001 -0.00013 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 -0.00004 -0.00005 0.00001 0.00001 -0.00004 -0.00005 0.00016 0.00006 -0.00018 -0.00026 0.00001 0.00018 0.00006 0.00001 -0.00014 0.00003 0.00004 0.00001 0.00011 0.00011 -0.00001 0.00000 -0.00007 -0.00015 -0.00003 -0.00003 0.00015 -0.00007 -0.00005 0.00002 -0.00001 0.00003 -0.00002 0.00015 -0.00011 -0.00005 -0.00008 0.00008 -0.00007 0.00018 -0.00003 -0.00008 0.00000 0.00003 -0.00003 0.00005 -0.00006 0.00001 -0.00004 0.00008 -0.00004 0.00001 -0.00013 0.00012 0.00003 -0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00005 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00008 0.00001 0.00006 0.00016 -0.00008 -0.00009 0.00004 0.00001 -0.00002 -0.00008 -0.00004 0.00009 -0.00093 -0.00116 -0.00108 -0.00143 -0.00134 0.00111 0.00094 0.00101 0.00059 0.00037 -0.00008 -0.00014 -0.00004 -0.00049 -0.00042 -0.00048 -0.00051 -0.00043 -0.00049 0.00020 0.00034 0.00023 0.00014 0.00027 0.00016 -0.00134 -0.00147 -0.00137 -0.00114 -0.00127 -0.00117 0.00061 0.00060 0.00055 0.00054 0.00050 0.00049 -0.00178 -0.00191 -0.00198 -0.00211 -0.00177 -0.00190 -0.00026 -0.00009 -0.00009 -0.00016 0.00001 0.00001 -0.00012 0.00005 0.00005 -0.00004 -0.00007 -0.00003 -0.00007 0.00004 0.00016 0.00003 0.00015 -0.00011 -0.00004 0.00002 0.00009 0.00006 0.00010 -0.00006 -0.00002 -0.00002 -0.00010 0.00002 -0.00007 0.00012 0.00010 0.00000 -0.00001 -0.00006 0.00015 0.00003 0.00024 0.00002 0.00002 -0.00005 -0.00005 0.00006 0.00006 0.00002 0.00002 -0.00004 -0.00025 -0.00003 -0.00024 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 2.78152 1.87196 2.67792 2.79888 2.67541 2.80081 2.80420 2.80364 2.80378 2.88082 2.09318 2.11513 2.88427 2.09245 2.11600 2.91677 2.09148 2.10834 2.67667 2.67695 2.67979 2.67701 2.08368 2.09651 2.66183 2.06797 2.66985 2.07219 2.69534 2.66801 2.07060 2.67220 2.07415 2.66500 2.06897 2.67442 2.07129 2.67129 2.07121 2.07093 2.09196 2.08830 2.08001 2.08006 2.08793 2.09113 1.90019 1.99860 1.99930 1.96506 1.99146 1.96665 1.97552 1.86214 1.95358 1.90596 1.90469 1.85733 1.98447 1.86982 1.94862 1.90000 1.90352 1.85190 1.94653 1.88988 1.96278 1.89536 1.89935 1.86716 2.10448 2.10636 2.07208 2.10825 2.10034 2.07381 1.95144 1.81864 1.94921 1.94147 1.90963 1.89142 2.11133 2.09347 2.07819 2.10603 2.08949 2.08761 2.06368 2.12548 2.09320 2.10496 2.07027 2.10790 2.10723 2.08553 2.09043 2.10174 2.12030 2.06114 2.13311 2.06826 2.08080 2.09833 2.09140 2.09345 2.09555 2.09264 2.09498 2.08646 2.09874 2.09798 1.92058 1.93857 1.84084 1.91606 1.91644 1.93020 1.83992 1.93761 1.92037 1.93068 1.91818 1.91595 -1.10528 3.07920 1.04115 -2.05240 1.13290 1.12235 -1.00308 -3.09488 1.13099 -2.05950 -3.09996 -1.00866 1.11584 -2.86206 -0.76532 1.25977 1.15108 -3.03537 -1.01027 1.19228 -2.99097 -0.97049 -2.80826 -0.70832 1.31215 -2.53879 -0.45434 1.60505 1.47514 -2.72359 -0.66420 0.71211 -2.45492 -1.35945 1.75670 2.90001 -0.26702 0.71918 -2.46541 -1.36365 1.73494 2.90621 -0.27838 -3.04746 -1.02219 1.06698 1.15452 -3.10339 -1.01421 -0.87215 1.15312 -3.04089 3.10670 -0.05617 -0.00995 3.11036 -3.08297 0.04661 0.03365 -3.11995 3.09713 -0.05536 -0.00211 3.12858 -3.09324 0.05050 0.00619 -3.13325 -3.13046 -0.03174 0.03224 3.13096 -0.01546 3.12250 3.13813 -0.00709 -0.04391 -3.13627 -3.14107 0.04976 -0.00295 3.13901 -3.13340 0.00856 -0.00523 -3.14093 3.13421 -0.00149 -3.12061 -0.02642 0.02449 3.11868 0.00395 -3.14155 -3.13800 -0.00032 0.00010 -3.13759 3.13580 -0.00189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000014 0.005889 0.001399 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.854862e-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 R43 R44 R45 R46 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 18 18 19 19 20 21 21 21 22 22 22 10 39 13 21 17 22 5 6 7 8 23 24 9 25 26 10 27 28 11 12 14 15 29 30 13 31 16 32 17 18 33 19 34 17 35 20 36 20 37 38 40 41 42 43 44 45 1.4718 0.9906 1.4171 1.4811 1.4157 1.4821 1.4838 1.4836 1.4837 1.5245 1.1076 1.1193 1.5263 1.1073 1.1197 1.5436 1.1068 1.1157 1.4164 1.4166 1.4181 1.4166 1.1026 1.1094 1.4086 1.0943 1.4128 1.0966 1.4263 1.4119 1.0957 1.4141 1.0976 1.4103 1.0949 1.4153 1.0961 1.4136 1.0961 1.0959 1.107 1.1051 1.1007 1.1007 1.1049 1.1066 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 10 13 17 5 5 6 4 4 4 8 8 23 4 4 4 9 9 25 4 4 4 10 10 27 5 5 11 6 6 14 1 1 1 7 7 29 8 8 13 8 8 16 2 2 11 9 9 18 9 9 19 12 12 17 3 3 13 14 14 20 15 15 20 18 18 19 2 2 2 40 40 41 3 3 3 43 43 44 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 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 21 21 21 22 22 22 22 22 22 39 21 22 6 7 7 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 12 12 14 15 15 7 29 30 29 30 30 13 31 31 16 32 32 11 17 17 18 33 33 19 34 34 17 35 35 13 16 16 20 36 36 20 37 37 19 38 38 40 41 42 41 42 42 43 44 45 44 45 45 108.8636 114.5082 114.562 112.6045 114.1016 112.6704 113.1855 106.6924 111.94 109.2018 109.1285 106.4166 113.6954 107.1265 111.6483 108.8619 109.0675 106.1144 111.5295 108.2838 112.4507 108.6005 108.8275 106.9793 120.5781 120.6838 118.7224 120.7851 120.3471 118.8233 111.8141 104.1954 111.6853 111.2275 109.4155 108.3748 120.9698 119.9456 119.0737 120.6638 119.7222 119.6104 118.2425 121.7767 119.9337 120.6051 118.6249 120.767 120.7333 119.4925 119.7741 120.4229 121.4833 118.0935 122.2213 118.5018 119.219 120.2247 119.8293 119.946 120.0661 119.8997 120.0333 119.5464 120.2476 120.2056 110.0454 111.0711 105.469 109.7728 109.8082 110.5978 105.4175 111.0164 110.0303 110.624 109.9061 109.7703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 39 21 21 13 13 13 22 22 17 17 17 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 23 23 24 24 4 4 25 25 26 26 4 4 4 27 27 27 28 28 28 5 5 12 12 5 5 11 11 6 6 15 15 6 6 14 14 8 8 31 31 8 8 32 32 2 2 11 11 9 9 33 33 9 9 34 34 12 12 35 35 14 14 36 36 15 15 37 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 10 10 10 13 13 21 21 21 17 17 22 22 22 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 7 29 30 11 17 40 41 42 13 16 43 44 45 8 23 24 8 23 24 9 25 26 9 25 26 10 27 28 10 27 28 11 12 11 12 11 12 14 15 14 15 14 15 1 29 30 1 29 30 1 29 30 13 31 13 31 16 32 16 32 18 33 18 33 19 34 19 34 2 17 2 17 17 35 17 35 3 16 3 16 20 36 20 36 20 37 20 37 3 13 3 13 19 38 19 38 18 38 18 -63.2744 176.4919 59.7153 -117.5121 64.9871 64.2423 -57.5262 -177.3815 64.7671 -118.0223 -177.6098 -57.7835 63.9352 -163.956 -43.8258 72.2068 65.9808 -173.8889 -57.8564 68.3011 -171.3893 -55.618 -160.9091 -40.5996 75.1717 -145.3847 -25.9475 92.0414 84.5849 -155.9779 -37.9891 40.766 -140.6909 -77.9222 100.6208 166.13 -15.327 41.308 -141.1482 -78.0181 99.5258 166.6148 -15.8413 -174.5921 -58.5621 61.1388 66.1585 -177.8115 -58.1106 -49.9638 66.0662 -174.2329 178.0032 -3.2143 -0.568 178.2145 -176.6433 2.6619 1.9264 -178.7684 177.4586 -3.17 -0.122 179.2494 -177.2332 2.8876 0.3584 -179.5208 -179.3611 -1.8126 1.846 179.3945 -0.8923 178.9003 179.8017 -0.4057 -2.5125 -179.7037 -179.9719 2.8368 -0.1701 179.8509 -179.5279 0.493 -0.303 -179.9655 179.5758 -0.0867 -178.7954 -1.4992 1.4051 178.7013 0.2279 -179.9971 -179.793 -0.0181 0.0066 -179.7684 179.6686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 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6.547002 0.000000 4.934932 4.978161 5.788158 1.483835 0.000000 4.468559 6.479485 7.955025 1.483628 2.468859 0.000000 2.497451 5.470929 6.650528 1.483667 2.490188 2.469664 0.000000 5.163520 3.735082 4.264622 2.511390 1.524498 3.817643 3.080354 0.000000 5.745960 6.640529 8.319968 2.520056 3.086870 1.526272 3.816613 4.332738 0.000000 1.471818 5.455820 7.103153 2.502944 3.761933 3.231026 1.543565 4.109098 4.385552 0.000000 5.111334 2.425201 3.763748 2.971967 2.554844 4.307357 3.488259 1.416404 4.633806 4.005853 0.000000 5.989373 4.238787 3.729590 3.732860 2.556381 4.987098 4.034552 1.416633 5.566625 5.167985 2.437537 0.000000 5.897863 1.417107 2.488263 4.343087 3.854567 5.709095 4.644172 2.458414 6.007665 4.997143 1.408622 2.822284 0.000000 6.003734 5.880861 7.902117 2.992691 3.537300 2.560473 4.300971 4.381680 1.418086 4.554591 4.258058 5.720908 5.507264 0.000000 6.960044 7.886662 9.406233 3.739340 4.031723 2.553653 4.991709 5.374082 1.416628 5.674654 5.840136 6.459320 7.196622 2.440251 0.000000 6.696172 3.757273 2.428694 4.903761 3.856797 6.244293 5.083219 2.458539 6.754394 5.988309 2.818281 1.412826 2.446844 6.702921 7.705556 0.000000 6.675532 2.484179 1.415662 5.162834 4.373078 6.558907 5.354307 2.849530 6.950532 5.934316 2.454277 2.450112 1.426261 6.621769 8.033415 1.410323 0.000000 7.362434 6.566406 8.648304 4.368269 4.704104 3.859374 5.708016 5.443263 2.458261 5.917465 5.229406 6.713127 6.338874 1.411878 2.819989 7.605543 7.449381 0.000000 8.163828 8.416115 10.047613 4.914172 5.091498 3.857603 6.248651 6.275585 2.460491 6.820282 6.587828 7.358435 7.857327 2.823106 1.414101 8.508553 8.734431 2.444260 0.000000 8.342830 7.830750 9.703459 5.171732 5.376535 4.371781 6.552811 6.309019 2.846289 6.927000 6.329160 7.474742 7.481372 2.451146 2.449685 8.466553 8.474316 1.415266 1.413610 0.000000 6.258715 1.481131 3.115982 6.019499 5.966357 7.366831 5.952772 4.701582 7.723130 5.703794 3.490109 5.052539 2.437889 7.015824 9.040681 4.402363 3.106024 7.794980 9.663473 9.106882 0.000000 8.808019 3.115647 1.482134 7.342887 6.555275 8.663682 7.663201 5.082631 8.787213 8.057229 4.410735 4.702203 3.111717 8.188232 9.815354 3.498390 2.438272 8.715299 10.265632 9.758150 3.512024 0.000000 5.832448 5.287358 6.214259 2.091128 1.107645 2.555857 3.408088 2.159101 2.594879 4.544977 2.975911 3.141524 4.256979 2.989815 3.345471 4.369320 4.825015 3.946462 4.227822 4.483606 6.457283 6.765973 0.000000 5.224315 5.858718 6.244253 2.166952 1.119291 2.863051 2.775877 2.166843 3.675712 4.260074 3.454096 2.636562 4.619083 4.415282 4.364000 4.045361 4.862759 5.557032 5.521072 6.037847 6.759355 7.125359 1.783385 0.000000 3.942530 6.893403 8.570453 2.096370 3.395178 1.107280 2.542810 4.600720 2.155990 2.823905 4.908079 5.802252 6.265449 2.977318 3.126714 6.998073 7.209625 4.254932 4.362350 4.820948 7.632915 9.318017 3.611969 3.780564 0.000000 4.945074 7.294727 8.458067 2.163488 2.726866 1.119737 2.884772 4.213695 2.167932 3.912717 4.989988 5.160909 6.376804 3.459189 2.631706 6.516805 7.046328 4.621193 4.041348 4.857790 8.178098 9.237392 2.821559 2.670779 1.779926 0.000000 2.789160 4.992829 5.790451 2.111036 2.513405 3.373372 1.106753 2.600111 4.621450 2.167327 3.087123 3.282355 4.040246 5.004414 5.786053 4.209229 4.544531 6.373748 7.008478 7.263444 5.373422 6.917843 3.585991 2.692724 3.616630 3.689199 0.000000 2.670399 6.556801 7.537084 2.170339 3.053848 2.621170 1.115706 3.882545 4.131041 2.176912 4.511087 4.650729 5.663611 4.902773 5.096068 5.791424 6.242852 6.298969 6.453455 6.969224 7.001839 8.613569 3.927879 2.962961 2.567931 2.637414 1.786307 0.000000 2.044016 6.155000 8.025540 2.769116 4.212444 2.983772 2.197925 4.816726 4.015551 1.102632 4.700216 5.988823 5.788868 4.207659 5.238529 6.893705 6.825967 5.515643 6.339434 6.460163 6.490571 8.883728 4.808154 4.737840 2.252770 3.729417 3.095502 2.567894 0.000000 2.145645 4.500197 6.407012 2.764335 3.858949 3.714177 2.179890 3.869813 4.599290 1.109425 3.399048 4.984711 4.240939 4.435975 5.982886 5.611267 5.315626 5.715518 6.988253 6.879281 4.714139 7.265336 4.574636 4.567302 3.457078 4.559592 2.483422 3.093952 1.793840 0.000000 4.802293 2.627486 4.647055 2.692683 2.763032 3.870522 3.338043 2.179732 4.061116 3.549083 1.094333 3.432973 2.163312 3.478994 5.361447 3.912498 3.440974 4.462498 6.051568 5.678000 3.681057 5.146562 3.043655 3.817260 4.332404 4.739773 3.258394 4.418528 4.058991 2.835630 0.000000 6.363359 5.335261 4.602008 4.041286 2.762144 5.119489 4.299427 2.179371 5.778525 5.623886 3.433617 1.096563 3.918754 6.169234 6.498695 2.174741 3.439354 7.169911 7.460865 7.766044 6.114716 5.589645 3.320844 2.383406 5.984617 5.051950 3.586656 4.671513 6.406471 5.636097 4.343540 0.000000 5.325746 4.975795 7.186872 2.695354 3.389038 2.747213 3.834883 3.941730 2.168035 3.867794 3.540139 5.342808 4.726913 1.095724 3.427605 6.196237 5.951278 2.185582 3.918733 3.448587 6.026347 7.506816 3.109312 4.401572 3.025932 3.803253 4.456363 4.622166 3.636139 3.549328 2.613215 5.943646 0.000000 7.110101 8.597258 9.902489 4.038146 4.272635 2.752577 5.124026 5.733130 2.177735 5.953725 6.405061 6.684787 7.783906 3.435579 1.097599 8.014281 8.504064 3.917570 2.178511 3.442416 9.705363 10.417296 3.710188 4.326688 3.296391 2.370609 5.916914 4.996087 5.534598 6.430296 6.039883 6.551455 4.332846 0.000000 7.516449 4.633970 2.616415 5.863035 4.746804 7.169652 5.964082 3.458340 7.711159 6.923713 3.912921 2.193281 3.429570 7.728553 8.585158 1.094862 2.154533 8.606405 9.389382 9.402183 5.128031 3.680293 5.242689 4.748353 7.944612 7.336136 5.029245 6.568050 7.861655 6.599655 5.007050 2.526514 7.265560 8.820911 0.000000 7.789820 6.318211 8.582865 5.031500 5.353178 4.734751 6.308926 5.843849 3.448538 6.352567 5.380501 7.112141 6.315579 2.175860 3.916067 7.839210 7.495539 1.096089 3.438508 2.180164 7.537709 8.498686 4.640257 6.302573 5.060989 5.588595 6.901588 7.017753 5.986467 5.974360 4.552182 7.693515 2.517639 5.013642 8.854707 0.000000 9.098718 9.443455 10.961219 5.857380 5.948203 4.730861 7.160680 7.174113 3.450454 7.796645 7.581062 8.166665 8.842636 3.919143 2.178585 9.342898 9.650419 3.439323 1.096051 2.179580 10.714490 11.158879 5.059851 6.243873 5.220172 4.720653 7.918887 7.261426 7.293358 8.026752 7.100398 8.168293 5.014738 2.505513 10.169393 4.346825 0.000000 9.381419 8.500540 10.395096 6.238356 6.378233 5.467614 7.627691 7.225742 3.942191 7.960725 7.178050 8.352235 8.242062 3.444746 3.443858 9.274707 9.228611 2.183248 2.181305 1.095903 9.808596 10.317586 5.437251 7.042962 5.892667 5.932549 8.316411 8.063492 7.477752 7.856174 6.528029 8.659291 4.356636 4.348459 10.190409 2.514466 2.513542 0.000000 0.990591 5.998232 7.107999 4.089248 4.986671 4.994164 2.705640 4.966538 6.290479 2.022447 4.921683 5.605471 5.530819 6.517264 7.529638 6.171799 6.158348 7.885515 8.744148 8.903968 5.798592 8.286016 5.975859 5.219870 4.642932 5.423490 2.584338 2.958918 2.876727 2.411588 4.798230 5.993661 5.784344 7.675158 6.917066 8.278765 9.690371 9.944308 0.000000 5.276434 2.131509 3.778707 5.568128 5.728147 6.913494 5.280593 4.601443 7.436380 4.867943 3.467239 5.063277 2.752004 6.829758 8.805617 4.619194 3.522556 7.750013 9.542374 9.075522 1.107039 4.451288 6.351335 6.486601 7.055538 7.723269 4.725989 6.294674 5.686067 3.895644 3.543777 6.073312 5.799846 9.415523 5.394968 7.581472 10.609877 9.853682 4.798029 0.000000 6.817173 2.142887 2.425097 6.610633 6.380015 8.024455 6.470534 4.986815 8.453925 6.375558 3.969788 5.026510 2.716762 7.841847 9.737101 4.118802 2.838616 8.643441 10.399406 9.906600 1.105108 2.963486 6.921113 7.049355 8.357847 8.742760 5.738187 7.461780 7.255425 5.472014 4.409677 6.037465 6.898736 10.340361 4.641028 8.431519 11.424597 10.616687 6.229137 1.809565 0.000000 6.931136 2.067586 3.913649 6.789488 6.826978 8.055031 6.782932 5.628847 8.287681 6.371731 4.323976 6.066376 3.332035 7.433258 9.605638 5.412988 4.063035 8.081669 10.121231 9.433610 1.100691 3.967003 7.228131 7.690620 8.260687 8.940055 6.305245 7.854216 7.053040 5.315050 4.327439 7.144522 6.419200 10.347035 6.122973 7.684096 11.182287 10.055762 6.542870 1.806348 1.813462 0.000000 9.552240 3.918465 2.067782 8.351213 7.590174 9.701910 8.574800 6.095243 9.864650 8.906401 5.421782 5.627824 4.070726 9.252493 10.909429 4.329823 3.331466 9.774654 11.362132 10.834863 3.973838 1.100716 7.844190 8.122591 10.324735 10.273649 7.778750 9.514315 9.767239 8.093327 6.142714 6.467449 8.538456 11.506154 4.321395 9.518610 12.256955 11.376400 8.966590 4.933945 3.227216 4.286819 0.000000 8.555473 2.425342 2.142933 7.096870 6.463902 8.369302 7.489439 5.056810 8.387896 7.728162 4.129432 4.985832 2.847409 7.641301 9.458032 3.978502 2.718641 8.093579 9.833384 9.205690 2.959132 1.104908 6.610612 7.181910 8.963741 9.052642 6.859595 8.509514 8.474175 6.846889 4.664237 5.973623 6.909634 10.150361 4.409863 7.771837 10.762674 9.725458 8.118906 3.995026 2.712629 3.215382 1.813606 0.000000 9.334036 3.770825 2.131864 7.449913 6.491583 8.691334 7.926074 5.092594 8.710458 8.484887 4.623029 4.606986 3.520950 8.159727 9.615475 3.476839 2.750095 8.594426 9.993563 9.518471 4.446146 1.106604 6.567125 7.001019 9.448112 9.191312 7.213162 8.833632 9.273231 7.761872 5.407976 5.383960 7.605029 10.194384 3.551639 8.416375 10.818813 10.028435 8.855644 5.346987 3.995868 4.922610 1.807095 1.809019 0.000000 0.3599964 0.1453003 0.1259959 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= 259 259 259 259 260 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 80731 LenC2= 13661 LenP2D= 42417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.68D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 258 258 258 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -978.443097515752 -978.548330693815 -0.105233178062 -978.747231112626 -0.198900418812 -978.763015290453 -0.015784177826 -978.775974477421 -0.012959186969 -978.777318470303 -0.001343992881 -978.777347867550 -0.000029397248 -978.777356124459 -0.000008256909 -978.777274097665 0.000082026794 -978.777274133717 -0.000000036052 -978.777274528351 -0.000000394634 -978.777274690490 -0.000000162138 -978.777274702364 -0.000000011874 -978.777274702756 -0.000000000392 -978.777274702880 -0.000000000124 -978.777274702841 0.000000000038 -978.777274703 16 9.747924947743e+02 -5.826471019390e+03 2.100768070671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.54465610e-01 -6.80243251e-01 -2.13224065e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001073654 0.029119920 -0.001300432 -0.000764724 -0.008781223 0.005394701 0.007383066 0.007808622 -0.000048109 -0.005341816 -0.000566563 -0.020415406 -0.008085854 -0.006411626 0.010494254 0.005262164 0.007733605 0.010296971 0.000336421 -0.006598587 0.013957180 -0.009903159 0.000915131 -0.008419025 0.000788064 0.007950437 -0.009095166 -0.002910138 -0.000093629 -0.003932527 -0.001987834 -0.000909123 -0.001042605 -0.001335179 -0.000713729 -0.006193964 -0.009798940 -0.003997169 -0.003351297 0.005120343 0.003832459 0.004816287 -0.001441695 0.000510570 -0.002516723 0.001678322 0.000834846 -0.002626220 -0.001172292 0.006145189 -0.007768682 0.003045250 -0.001885683 0.009221493 -0.007949502 -0.006182461 -0.004825786 -0.004740124 -0.008230016 0.004326958 0.002399339 -0.004965983 0.009827668 0.009890774 0.003401652 0.003092507 0.000836826 0.007433945 -0.001343274 0.000655559 0.002275364 -0.002786739 0.004396813 -0.002803425 -0.002896133 0.000680338 -0.001509928 -0.002921066 -0.002598775 -0.002141922 0.003950968 -0.003612603 -0.000140684 -0.000112064 -0.000022728 -0.006359225 0.000098017 -0.001673751 -0.007826784 0.000803084 -0.000235043 -0.000066245 0.001079386 -0.002733142 0.000269241 -0.004789350 0.002345698 0.002380774 0.000248052 -0.000630362 0.002303848 -0.005802948 0.003881463 0.000120599 -0.000882973 0.001118938 -0.001244869 0.004638862 -0.003506191 -0.003109492 -0.002320407 -0.002374187 -0.004461930 0.002357149 0.010923309 -0.001349416 -0.002723824 -0.000443420 0.009156230 0.001764882 0.005047942 0.002913492 -0.000616194 0.005350317 0.005694565 0.005677714 0.004636002 -0.007536873 0.004143696 -0.001490206 -0.004243071 0.005203317 0.000048371 -0.008670838 -0.002662233 0.029119920 0.005741359 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -978.790175434777 -978.790199197261 -0.000023762484 -978.790198937702 0.000000259559 -978.790199373711 -0.000000436009 -978.790199384196 -0.000000010485 -978.790199388992 -0.000000004796 -978.790199389284 -0.000000000292 -978.790199389252 0.000000000032 -978.790199389295 -0.000000000043 -978.790199389 9 9.738902491896e+02 -5.781256672226e+03 2.078676089553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.780616 -18.780313 -18.757502 -13.997658 -9.959648 -9.959179 -9.940701 -9.939766 -9.938761 -9.928310 -9.925628 -9.920296 -9.914704 -9.913034 -9.907765 -9.906386 -9.905726 -9.904488 -9.904147 -9.904107 -9.901887 -9.899712 -0.962560 -0.942607 -0.922892 -0.846925 -0.777879 -0.772737 -0.703019 -0.694599 -0.682347 -0.671748 -0.663426 -0.638685 -0.624750 -0.608335 -0.584166 -0.555360 -0.546340 -0.538768 -0.522836 -0.508617 -0.469825 -0.463010 -0.449440 -0.443873 -0.442670 -0.432344 -0.428196 -0.411082 -0.409452 -0.400428 -0.397547 -0.391221 -0.385994 -0.381169 -0.377497 -0.373239 -0.370119 -0.368548 -0.353410 -0.349787 -0.345043 -0.336271 -0.326094 -0.322077 -0.315666 -0.308777 -0.297892 -0.296486 -0.294019 -0.283218 -0.271604 -0.249639 -0.228338 -0.224469 -0.219941 -0.217710 -0.208416 -0.198724 -0.171348 -0.041260 -0.040126 -0.035857 -0.032260 0.031913 0.036186 0.056037 0.079007 0.079779 0.086695 0.090352 0.095596 0.103343 0.109380 0.112839 0.120620 0.123735 0.130168 0.130740 0.136200 0.140534 0.143151 0.148077 0.148670 0.154063 0.158911 0.163513 0.165262 0.168745 0.173726 0.177431 0.181195 0.181816 0.185868 0.193576 0.198005 0.206298 0.211649 0.219111 0.224375 0.225646 0.230846 0.233999 0.237393 0.247828 0.257051 0.262799 0.271520 0.279767 0.286911 0.288251 0.290015 0.297452 0.300865 0.309983 0.312115 0.316846 0.322736 0.331000 0.333733 0.339401 0.346461 0.347386 0.360168 0.362379 0.367600 0.372072 0.373351 0.376550 0.386790 0.387449 0.397410 0.405681 0.413199 0.414248 0.418097 0.420374 0.427010 0.433031 0.438571 0.441945 0.444313 0.452162 0.468555 0.484497 0.488817 0.495783 0.502166 0.517891 0.525156 0.539735 0.548086 0.567389 0.583211 0.592166 0.609726 0.613549 0.619154 0.624143 0.634365 0.645289 0.655952 0.675124 0.690617 0.703571 0.718253 0.727583 0.730316 0.757092 0.776869 0.800195 0.819395 0.823333 0.835126 0.854798 0.863190 0.886371 0.888908 0.894834 0.901171 0.906631 0.914882 0.923178 0.939998 0.954888 0.958399 0.971693 0.981621 0.989389 1.006107 1.012008 1.030867 1.036154 1.045634 1.071347 1.077358 1.083402 1.094250 1.107248 1.112056 1.122142 1.132538 1.143352 1.146568 1.156262 1.160740 1.178339 1.185190 1.200178 1.215251 1.225037 1.272440 1.294967 1.330292 1.358477 1.419499 1.423525 1.478770 1.506984 1.543479 1.645594 1.725873 1.765585 22.306462 22.334434 22.497439 22.513769 22.532433 22.536265 22.546973 22.558801 22.584869 22.604020 22.632408 22.636688 22.663583 22.674525 22.694643 22.727660 22.780567 22.797756 31.540347 41.479717 41.551242 41.567779 29.117588 29.117556 29.119211 22.049350 15.955665 15.955636 15.958533 15.958575 15.959612 15.957083 15.957076 15.957393 15.955071 15.955268 15.954267 15.954912 15.955955 15.955906 15.956146 15.955042 15.952760 15.954406 2.434293 2.619194 2.540716 1.724908 1.537813 1.523365 1.589990 1.585706 1.666967 1.604838 1.647912 1.605762 1.611196 1.656500 1.644666 1.469970 1.453007 1.524127 1.582507 1.454153 1.485955 1.024830 1.476151 1.504457 1.350986 1.198366 1.356422 1.288883 1.262307 1.198498 1.304622 1.264106 1.289527 1.299970 1.254741 1.258157 1.265256 1.318103 1.380408 1.246256 1.254016 1.286477 1.344495 1.392022 1.228619 1.382790 1.608133 1.529435 1.485392 1.781817 1.924306 1.981680 1.580226 1.132881 1.748457 1.755742 1.977539 1.729381 1.703117 1.495385 1.394073 1.399983 1.561365 1.844584 1.615560 1.914782 1.431757 1.438296 1.347361 1.190164 1.271383 1.522614 1.327002 1.472552 1.274229 1.351281 1.147295 1.290544 1.237014 1.396636 1.241962 1.449127 1.482739 1.455382 1.201978 1.417210 1.213980 1.472132 1.430236 1.288226 1.410415 1.499411 1.336459 1.354214 1.533974 1.939005 1.297602 1.373746 1.522393 1.391272 1.320373 1.382312 1.246126 1.280175 1.471992 1.269814 1.244523 1.408752 1.458004 1.667451 1.441558 1.515615 1.757665 1.858024 1.615505 1.596161 1.767515 1.861543 1.605029 1.764391 1.594275 1.657476 2.030719 1.795081 1.799493 1.861561 1.704300 1.986532 1.623090 1.909714 2.135982 1.852775 1.918529 2.063819 1.782324 1.826359 1.982537 1.770123 2.176647 2.268868 1.892026 2.099510 2.249493 1.820192 1.894070 1.890483 2.101056 1.913610 2.172376 1.901719 1.964355 1.974823 2.313429 2.005567 1.989720 3.051928 2.548802 2.488470 2.774317 2.593073 2.258642 1.984483 2.034887 2.540586 2.547621 2.645342 2.544130 2.413257 2.553618 2.331712 2.690806 2.482382 2.671776 3.224159 2.584695 2.924060 2.863330 2.927516 2.848548 2.973842 2.835902 2.880989 2.860586 2.821449 2.693217 2.800420 2.742443 2.907213 2.929859 2.918708 2.777215 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13237 0.85949 0.94831 0.90605 1.06129 1.04953 1.32028 0.27414 0.36094 0.52284 1.13234 0.85941 0.94067 0.91768 1.22945 1.16276 1.03206 0.37968 0.37958 0.27200 1.13233 0.85942 0.94054 0.91631 1.05370 1.11333 1.25786 0.29954 0.33353 0.39424 1.15938 0.83092 0.82483 0.76515 0.90545 0.91009 1.19838 0.07223 0.06134 0.42012 1.17430 0.81411 0.72768 0.69956 0.88080 0.87345 0.89260 0.09402 0.15224 0.19933 1.17431 0.81410 0.72867 0.69044 0.79404 0.92070 0.92973 0.06867 0.15690 0.23038 1.17434 0.81418 0.73484 0.62888 0.92860 0.80992 0.89704 0.17332 0.05746 0.13679 1.17440 0.81396 0.75553 0.39887 0.89683 0.77455 0.91302 -0.13526 0.21430 -0.32581 1.17441 0.81397 0.75719 0.39378 0.85317 0.84432 0.88097 -0.00931 -0.00916 -0.15745 1.17445 0.81420 0.74792 0.59624 0.94405 0.72264 0.90630 0.24902 0.05515 0.12344 1.17434 0.81389 0.74745 0.58265 0.91746 0.77724 0.93413 0.13650 0.23271 0.18146 1.17437 0.81407 0.74804 0.56721 0.90523 0.77853 0.93401 0.12035 0.24947 0.19084 1.17442 0.81388 0.76439 0.34913 0.94573 0.83200 0.76098 -0.05918 0.21361 -0.02208 1.17438 0.81399 0.75228 0.55221 0.86962 0.86247 0.88053 0.20413 0.13105 0.11320 1.17439 0.81406 0.75091 0.55815 0.85277 0.85869 0.90069 0.16297 0.14899 0.23266 1.17438 0.81403 0.75041 0.55247 0.92814 0.77720 0.91379 0.09398 0.24129 0.08775 1.17442 0.81394 0.76459 0.35734 0.76527 0.83434 0.93970 0.00236 0.21073 -0.03617 1.17442 0.81414 0.75525 0.52582 0.84715 0.85593 0.90018 0.08971 0.09507 0.17222 1.17442 0.81415 0.75560 0.51962 0.85994 0.85731 0.88514 0.19208 0.11978 0.04096 1.17442 0.81417 0.75511 0.53571 0.85033 0.86890 0.88267 0.12133 0.17985 0.06263 1.17438 0.81431 0.74640 0.69550 0.86230 0.81581 0.94768 0.14862 0.12937 0.19557 1.17438 0.81432 0.74659 0.69602 0.96677 0.76941 0.88945 0.20394 0.10559 0.16321 0.51078 0.24070 0.51285 0.28271 0.51359 0.26037 0.51262 0.28612 0.51467 0.26941 0.51181 0.27289 0.51830 0.26697 0.51435 0.27805 0.50869 0.22037 0.51576 0.24677 0.51314 0.23898 0.51628 0.25166 0.51154 0.23970 0.51611 0.25697 0.51624 0.25876 0.51594 0.25636 0.49119 0.17526 0.51296 0.26936 0.50947 0.23698 0.51408 0.25561 0.51418 0.25716 0.50956 0.23638 0.51272 0.26440 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.435245 -0.305622 -0.300798 -0.147903 -0.508097 -0.507939 -0.355364 0.519608 0.458100 -0.333408 -0.497818 -0.482128 0.227118 -0.353872 -0.454285 -0.333446 0.173490 -0.229890 -0.219002 -0.245132 -0.529929 -0.529684 0.248521 0.204446 0.226043 0.201252 0.215921 0.215303 0.214735 0.207605 0.270944 0.237463 0.247884 0.232057 0.248760 0.226923 0.225005 0.227701 0.333556 0.217677 0.253543 0.230312 0.228659 0.254057 0.222876 0.00000 4.23434732e-01 -5.90353552e-01 -2.95772863e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0763 -1.5005 -0.7518 1.9938 -122.5066 -139.5687 -122.5726 5.7497 9.0444 -2.6395 5.7094 -11.3527 5.6434 5.7497 9.0444 -2.6395 17.1694 -119.1746 -2.7982 43.6708 -54.6898 19.0587 13.8536 -8.4060 2.6919 10.6547 -7909.9024 -3049.4818 -1305.9479 -48.5980 151.9816 170.9272 26.8171 -176.7229 124.5916 -1542.4126 -1444.9305 -652.6779 14.8597 -78.5348 17.1484 0 -978.7901994 3.848E-9 2.568E-5 4.2447792,-8.4404739,4.1956947,4.2747646,6.7242975,-1.9623986 C01 [X(C18H23N1O3)] 0.4234347 -0.5903536 -0.2957729 @ 0.000048001 0.000039331 -0.000029379 -0.000034221 0.000025971 -0.000006227 0.000083249 0.000023451 0.000005069 -0.000040896 0.000073577 -0.000026268 0.000008547 0.000005390 0.000009940 0.000069764 -0.000032227 0.000002823 -0.000019509 -0.000029515 0.000031928 0.000027378 -0.000005125 -0.000069479 -0.000001909 -0.000019457 0.000018196 -0.000049548 -0.000078719 -0.000015945 0.000029284 -0.000011430 0.000042699 -0.000044902 0.000004792 0.000036461 -0.000024496 0.000005499 0.000011619 -0.000007178 -0.000040245 0.000016103 -0.000003387 0.000009687 0.000015966 0.000046873 0.000002887 0.000039016 -0.000094870 -0.000015763 -0.000090705 -0.000005424 0.000006944 -0.000017694 0.000009395 0.000002203 0.000007483 0.000000764 0.000004801 -0.000010565 0.000027386 0.000009755 -0.000026304 -0.000028176 -0.000041855 0.000011484 -0.000005053 -0.000019976 -0.000001021 -0.000010913 -0.000003626 0.000005513 -0.000023507 0.000010080 -0.000008968 -0.000006373 0.000008929 0.000004904 0.000015715 0.000016664 -0.000002051 0.000019793 0.000016709 0.000020653 -0.000004477 -0.000011098 0.000014433 0.000000931 0.000009579 -0.000000240 0.000006900 -0.000005212 -0.000011164 -0.000001690 0.000008869 0.000006802 -0.000007414 0.000004397 -0.000011779 0.000001513 -0.000002214 0.000008466 -0.000011832 0.000006842 0.000002219 -0.000003347 -0.000001161 -0.000009078 0.000007483 0.000003383 0.000003436 0.000004533 0.000005592 -0.000005375 -0.000002222 0.000022601 0.000016578 -0.000002785 -0.000025416 0.000012942 -0.000014270 -0.000008407 0.000015728 0.000011003 0.000002765 0.000000832 0.000001537 -0.000004812 -0.000001767 0.000018617 0.000003172 -0.000018529 0.000009732 0.000022389 0.000001245 278.1974999999998 AuxInfo=1/0/N:22,21,20,18,19,14,15,12,16,7,10,11,6,5,9,8,17,13,4,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3/rA:45OOONCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s1s7;s8;s8;s2s11;s9;s9;s12;s3s13s16;s14;s15;s18s19;s2;s3;s5;s5;s6;s6;s7;s7;s10;s10;s11;s12;s14;s15;s16;s18;s19;s20;s1;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000299827 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:22,21,20,18,19,14,15,12,16,7,10,11,6,5,9,8,17,13,4,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3/rA:45OOONCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s1s7;s8;s8;s2s11;s9;s9;s12;s3s13s16;s14;s15;s18s19;s2;s3;s5;s5;s6;s6;s7;s7;s10;s10;s11;s12;s14;s15;s16;s18;s19;s20;s1;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28615.inp" -scrdir="/scratch/" chk=000299827-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 000299827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000055 0.072056 0.025862 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.640957e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1749.9001711437 266 620 266 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:22,21,20,18,19,14,15,12,16,7,10,11,6,5,9,8,17,13,4,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3/rA:45OOONCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s1s7;s8;s8;s2s11;s9;s9;s12;s3s13s16;s14;s15;s18s19;s2;s3;s5;s5;s6;s6;s7;s7;s10;s10;s11;s12;s14;s15;s16;s18;s19;s20;s1;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.320185 0.000000 7.715003 2.927825 0.000000 3.803936 5.195324 6.547002 0.000000 4.934932 4.978161 5.788159 1.483836 0.000000 4.468559 6.479484 7.955025 1.483628 2.468858 0.000000 2.497451 5.470929 6.650528 1.483666 2.490189 2.469664 0.000000 5.163520 3.735082 4.264622 2.511391 1.524498 3.817642 3.080354 0.000000 5.745960 6.640528 8.319968 2.520056 3.086870 1.526272 3.816613 4.332737 0.000000 1.471819 5.455819 7.103153 2.502943 3.761933 3.231025 1.543565 4.109099 4.385552 0.000000 5.111334 2.425200 3.763748 2.971968 2.554844 4.307357 3.488259 1.416404 4.633806 4.005854 0.000000 5.989373 4.238787 3.729590 3.732861 2.556382 4.987098 4.034553 1.416633 5.566625 5.167985 2.437537 0.000000 5.897863 1.417106 2.488264 4.343086 3.854567 5.709094 4.644172 2.458414 6.007664 4.997143 1.408622 2.822285 0.000000 6.003734 5.880861 7.902117 2.992691 3.537299 2.560473 4.300970 4.381680 1.418086 4.554591 4.258058 5.720908 5.507263 0.000000 6.960043 7.886661 9.406233 3.739340 4.031723 2.553653 4.991709 5.374081 1.416628 5.674653 5.840136 6.459320 7.196621 2.440250 0.000000 6.696172 3.757274 2.428694 4.903761 3.856797 6.244293 5.083219 2.458539 6.754394 5.988310 2.818281 1.412826 2.446845 6.702920 7.705556 0.000000 6.675532 2.484179 1.415662 5.162834 4.373078 6.558907 5.354308 2.849530 6.950532 5.934317 2.454277 2.450112 1.426262 6.621769 8.033414 1.410323 0.000000 7.362434 6.566405 8.648304 4.368269 4.704103 3.859374 5.708016 5.443262 2.458260 5.917464 5.229406 6.713126 6.338873 1.411878 2.819989 7.605542 7.449381 0.000000 8.163828 8.416114 10.047612 4.914172 5.091498 3.857603 6.248651 6.275584 2.460491 6.820281 6.587828 7.358434 7.857326 2.823105 1.414101 8.508552 8.734430 2.444259 0.000000 8.342830 7.830750 9.703459 5.171732 5.376534 4.371780 6.552811 6.309018 2.846288 6.926999 6.329160 7.474741 7.481371 2.451146 2.449684 8.466553 8.474316 1.415266 1.413609 0.000000 6.258714 1.481131 3.115982 6.019498 5.966357 7.366830 5.952771 4.701582 7.723130 5.703793 3.490109 5.052539 2.437889 7.015824 9.040680 4.402363 3.106024 7.794980 9.663472 9.106881 0.000000 8.808018 3.115648 1.482134 7.342886 6.555274 8.663682 7.663201 5.082631 8.787213 8.057229 4.410734 4.702202 3.111718 8.188232 9.815353 3.498390 2.438271 8.715298 10.265631 9.758149 3.512024 0.000000 5.832448 5.287359 6.214259 2.091129 1.107645 2.555857 3.408088 2.159101 2.594879 4.544977 2.975912 3.141525 4.256979 2.989815 3.345470 4.369320 4.825016 3.946461 4.227821 4.483605 6.457283 6.765973 0.000000 5.224315 5.858718 6.244253 2.166953 1.119292 2.863051 2.775878 2.166843 3.675712 4.260075 3.454097 2.636562 4.619083 4.415281 4.363999 4.045361 4.862759 5.557031 5.521072 6.037846 6.759355 7.125358 1.783385 0.000000 3.942530 6.893403 8.570454 2.096370 3.395179 1.107280 2.542811 4.600720 2.155990 2.823905 4.908080 5.802253 6.265449 2.977318 3.126713 6.998073 7.209626 4.254933 4.362350 4.820947 7.632915 9.318017 3.611969 3.780565 0.000000 4.945074 7.294727 8.458067 2.163487 2.726866 1.119736 2.884772 4.213694 2.167932 3.912717 4.989988 5.160909 6.376804 3.459188 2.631705 6.516804 7.046328 4.621192 4.041348 4.857790 8.178097 9.237391 2.821559 2.670779 1.779926 0.000000 2.789161 4.992829 5.790451 2.111036 2.513406 3.373372 1.106753 2.600111 4.621450 2.167328 3.087123 3.282354 4.040245 5.004414 5.786053 4.209228 4.544531 6.373748 7.008478 7.263444 5.373421 6.917842 3.585991 2.692724 3.616630 3.689199 0.000000 2.670399 6.556801 7.537083 2.170339 3.053849 2.621170 1.115705 3.882545 4.131041 2.176911 4.511087 4.650729 5.663610 4.902773 5.096068 5.791424 6.242852 6.298969 6.453455 6.969223 7.001838 8.613568 3.927879 2.962961 2.567931 2.637414 1.786307 0.000000 2.044016 6.155000 8.025541 2.769116 4.212444 2.983772 2.197925 4.816726 4.015551 1.102632 4.700217 5.988824 5.788868 4.207659 5.238528 6.893705 6.825968 5.515643 6.339434 6.460162 6.490570 8.883728 4.808155 4.737841 2.252770 3.729416 3.095502 2.567894 0.000000 2.145645 4.500197 6.407012 2.764334 3.858949 3.714176 2.179890 3.869812 4.599289 1.109425 3.399047 4.984711 4.240938 4.435975 5.982885 5.611266 5.315627 5.715518 6.988252 6.879281 4.714138 7.265336 4.574636 4.567302 3.457078 4.559592 2.483423 3.093951 1.793840 0.000000 4.802292 2.627486 4.647056 2.692683 2.763032 3.870521 3.338043 2.179732 4.061116 3.549083 1.094333 3.432973 2.163312 3.478994 5.361447 3.912498 3.440975 4.462498 6.051568 5.677999 3.681056 5.146562 3.043656 3.817260 4.332404 4.739773 3.258394 4.418528 4.058991 2.835629 0.000000 6.363359 5.335261 4.602009 4.041286 2.762144 5.119489 4.299426 2.179371 5.778524 5.623886 3.433618 1.096563 3.918754 6.169233 6.498694 2.174741 3.439354 7.169910 7.460864 7.766043 6.114716 5.589644 3.320844 2.383406 5.984617 5.051950 3.586656 4.671512 6.406471 5.636096 4.343540 0.000000 5.325746 4.975795 7.186873 2.695354 3.389037 2.747212 3.834883 3.941730 2.168034 3.867794 3.540139 5.342808 4.726913 1.095723 3.427604 6.196237 5.951278 2.185582 3.918732 3.448586 6.026347 7.506816 3.109312 4.401572 3.025932 3.803252 4.456364 4.622166 3.636140 3.549328 2.613215 5.943646 0.000000 7.110101 8.597258 9.902489 4.038147 4.272635 2.752577 5.124026 5.733130 2.177735 5.953724 6.405062 6.684788 7.783906 3.435579 1.097599 8.014281 8.504064 3.917570 2.178511 3.442416 9.705363 10.417296 3.710187 4.326688 3.296391 2.370609 5.916914 4.996087 5.534598 6.430295 6.039883 6.551455 4.332846 0.000000 7.516449 4.633970 2.616415 5.863036 4.746804 7.169651 5.964083 3.458340 7.711159 6.923714 3.912921 2.193281 3.429570 7.728553 8.585158 1.094861 2.154533 8.606405 9.389382 9.402182 5.128030 3.680292 5.242690 4.748353 7.944612 7.336136 5.029245 6.568050 7.861655 6.599654 5.007050 2.526515 7.265560 8.820912 0.000000 7.789820 6.318210 8.582865 5.031501 5.353177 4.734751 6.308927 5.843849 3.448538 6.352567 5.380501 7.112141 6.315579 2.175860 3.916067 7.839210 7.495539 1.096089 3.438508 2.180164 7.537709 8.498686 4.640257 6.302573 5.060989 5.588595 6.901588 7.017753 5.986467 5.974360 4.552182 7.693515 2.517639 5.013643 8.854706 0.000000 9.098717 9.443454 10.961219 5.857380 5.948202 4.730861 7.160679 7.174112 3.450453 7.796644 7.581062 8.166665 8.842636 3.919142 2.178585 9.342897 9.650419 3.439322 1.096051 2.179579 10.714489 11.158878 5.059850 6.243873 5.220172 4.720652 7.918886 7.261426 7.293357 8.026751 7.100397 8.168292 5.014736 2.505513 10.169393 4.346825 0.000000 9.381419 8.500539 10.395096 6.238356 6.378233 5.467614 7.627690 7.225741 3.942190 7.960725 7.178050 8.352235 8.242062 3.444746 3.443858 9.274706 9.228610 2.183248 2.181305 1.095903 9.808595 10.317585 5.437251 7.042961 5.892667 5.932549 8.316411 8.063492 7.477752 7.856174 6.528029 8.659290 4.356635 4.348460 10.190409 2.514466 2.513541 0.000000 0.990590 5.998231 7.107999 4.089247 4.986672 4.994164 2.705640 4.966539 6.290479 2.022447 4.921684 5.605472 5.530819 6.517264 7.529638 6.171799 6.158348 7.885515 8.744147 8.903967 5.798592 8.286016 5.975859 5.219870 4.642932 5.423490 2.584339 2.958917 2.876726 2.411588 4.798230 5.993661 5.784344 7.675158 6.917066 8.278765 9.690371 9.944308 0.000000 5.276434 2.131509 3.778707 5.568128 5.728148 6.913495 5.280594 4.601444 7.436381 4.867943 3.467239 5.063277 2.752004 6.829759 8.805617 4.619194 3.522556 7.750013 9.542374 9.075522 1.107038 4.451288 6.351336 6.486601 7.055539 7.723269 4.725989 6.294674 5.686068 3.895644 3.543778 6.073312 5.799847 9.415524 5.394967 7.581473 10.609877 9.853682 4.798029 0.000000 6.817172 2.142888 2.425097 6.610633 6.380015 8.024455 6.470534 4.986815 8.453925 6.375559 3.969787 5.026510 2.716762 7.841847 9.737100 4.118802 2.838615 8.643441 10.399405 9.906600 1.105108 2.963486 6.921114 7.049355 8.357847 8.742760 5.738187 7.461780 7.255425 5.472014 4.409678 6.037465 6.898737 10.340361 4.641027 8.431520 11.424596 10.616687 6.229137 1.809565 0.000000 6.931136 2.067586 3.913649 6.789488 6.826978 8.055031 6.782932 5.628847 8.287681 6.371731 4.323975 6.066376 3.332035 7.433258 9.605637 5.412988 4.063035 8.081669 10.121230 9.433610 1.100691 3.967003 7.228131 7.690620 8.260688 8.940054 6.305246 7.854216 7.053041 5.315050 4.327439 7.144523 6.419200 10.347035 6.122973 7.684097 11.182286 10.055762 6.542870 1.806348 1.813463 0.000000 9.552240 3.918466 2.067782 8.351213 7.590175 9.701910 8.574801 6.095243 9.864650 8.906401 5.421782 5.627825 4.070727 9.252493 10.909429 4.329823 3.331466 9.774654 11.362132 10.834863 3.973838 1.100717 7.844190 8.122592 10.324736 10.273649 7.778750 9.514314 9.767240 8.093327 6.142714 6.467449 8.538457 11.506155 4.321395 9.518610 12.256955 11.376400 8.966591 4.933945 3.227216 4.286819 0.000000 8.555473 2.425342 2.142934 7.096870 6.463902 8.369302 7.489439 5.056811 8.387896 7.728162 4.129432 4.985832 2.847410 7.641301 9.458031 3.978502 2.718641 8.093579 9.833383 9.205690 2.959132 1.104909 6.610613 7.181910 8.963742 9.052642 6.859595 8.509514 8.474175 6.846889 4.664237 5.973623 6.909634 10.150361 4.409863 7.771837 10.762674 9.725457 8.118906 3.995026 2.712629 3.215381 1.813606 0.000000 9.334036 3.770825 2.131864 7.449914 6.491582 8.691334 7.926074 5.092594 8.710458 8.484887 4.623029 4.606985 3.520951 8.159727 9.615475 3.476839 2.750094 8.594426 9.993563 9.518471 4.446146 1.106604 6.567126 7.001019 9.448113 9.191312 7.213161 8.833632 9.273231 7.761872 5.407976 5.383960 7.605029 10.194385 3.551638 8.416375 10.818813 10.028435 8.855644 5.346987 3.995868 4.922610 1.807095 1.809019 0.000000 C18H23NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:22,21,20,18,19,14,15,12,16,7,10,11,6,5,9,8,17,13,4,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3/rA:45OOONCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s1s7;s8;s8;s2s11;s9;s9;s12;s3s13s16;s14;s15;s18s19;s2;s3;s5;s5;s6;s6;s7;s7;s10;s10;s11;s12;s14;s15;s16;s18;s19;s20;s1;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3599964 0.1453003 0.1259959 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 80731 LenC2= 13661 LenP2D= 42417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.68D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 258 258 258 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -978.477551711278 -978.572718675325 -0.095166964047 -978.758790875016 -0.186072199691 -978.776149139327 -0.017358264311 -978.788895785933 -0.012746646606 -978.790307905878 -0.001412119945 -978.790341952829 -0.000034046951 -978.790351032206 -0.000009079377 -978.790101130046 0.000249902161 -978.790101105648 0.000000024398 -978.790101576727 -0.000000471079 -978.790101757769 -0.000000181042 -978.790101768838 -0.000000011069 -978.790101769515 -0.000000000676 -978.790101769656 -0.000000000141 -978.790101769716 -0.000000000060 -978.790101770 16 9.738906503503e+02 -5.781257166958e+03 2.078676243694e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284808. IVT= 234544 IEndB= 234544 NGot= 939524096 MDV= 308756237 LenX= 308756237 LenY= 308685040 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063487. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 3.76D+02 8.19D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.02D+02 1.96D+00. 135 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 3.68D-01 5.10D-02. 135 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.63D-04 1.15D-03. 77 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.54D-08 1.03D-05. 4 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.26D-12 1.02D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 7.64D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 624 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.266 -7.066 184.296 18.738 14.051 193.663 410.797 -13.523 303.303 46.773 44.887 383.342 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4662.800S 2018-04-19T14:34:07.000+02:00 -18.78061 -18.78031 -18.75750 -13.99764 -9.95965 -9.95917 -9.94070 -9.93976 -9.93875 -9.92831 -9.92563 -9.92029 -9.91471 -9.91303 -9.90777 -9.90640 -9.90572 -9.90448 -9.90414 -9.90411 -9.90189 -9.89971 -0.96256 -0.94261 -0.92289 -0.84692 -0.77787 -0.77272 -0.70302 -0.69460 -0.68235 -0.67175 -0.66342 -0.63869 -0.62475 -0.60833 -0.58416 -0.55536 -0.54634 -0.53877 -0.52284 -0.50861 -0.46982 -0.46299 -0.44944 -0.44387 -0.44266 -0.43234 -0.42819 -0.41108 -0.40945 -0.40043 -0.39755 -0.39122 -0.38599 -0.38117 -0.37750 -0.37324 -0.37012 -0.36855 -0.35341 -0.34979 -0.34504 -0.33627 -0.32609 -0.32208 -0.31567 -0.30878 -0.29789 -0.29649 -0.29402 -0.28322 -0.27160 -0.24964 -0.22834 -0.22447 -0.21994 -0.21771 -0.20841 -0.19872 -0.17134 -0.04126 -0.04013 -0.03586 -0.03226 0.03192 0.03620 0.05604 0.07901 0.07978 0.08671 0.09035 0.09560 0.10335 0.10938 0.11284 0.12062 0.12374 0.13017 0.13074 0.13620 0.14054 0.14315 0.14808 0.14867 0.15407 0.15890 0.16351 0.16527 0.16874 0.17372 0.17743 0.18119 0.18181 0.18587 0.19357 0.19801 0.20630 0.21164 0.21911 0.22436 0.22565 0.23085 0.23400 0.23739 0.24783 0.25705 0.26279 0.27152 0.27975 0.28689 0.28825 0.29002 0.29744 0.30088 0.30996 0.31212 0.31685 0.32275 0.33101 0.33373 0.33940 0.34645 0.34738 0.36017 0.36236 0.36760 0.37206 0.37335 0.37654 0.38678 0.38746 0.39745 0.40568 0.41326 0.41424 0.41810 0.42038 0.42701 0.43304 0.43854 0.44195 0.44431 0.45217 0.46857 0.48451 0.48884 0.49580 0.50217 0.51789 0.52516 0.53974 0.54808 0.56739 0.58323 0.59220 0.60973 0.61355 0.61916 0.62414 0.63438 0.64528 0.65593 0.67510 0.69063 0.70359 0.71828 0.72759 0.73033 0.75710 0.77686 0.80022 0.81940 0.82333 0.83512 0.85480 0.86320 0.88637 0.88891 0.89483 0.90117 0.90664 0.91488 0.92317 0.94000 0.95489 0.95840 0.97169 0.98162 0.98939 1.00609 1.01200 1.03085 1.03614 1.04561 1.07134 1.07736 1.08333 1.09425 1.10725 1.11205 1.12214 1.13252 1.14335 1.14659 1.15625 1.16074 1.17835 1.18519 1.20018 1.21525 1.22502 1.27244 1.29495 1.33029 1.35846 1.41951 1.42352 1.47876 1.50699 1.54349 1.64559 1.72586 1.76560 22.30646 22.33444 22.49745 22.51378 22.53244 22.53627 22.54697 22.55881 22.58487 22.60402 22.63241 22.63669 22.66358 22.67453 22.69464 22.72766 22.78057 22.79775 31.54036 41.47972 41.55125 41.56778 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.435257 -0.305620 -0.300859 -0.147920 -0.508108 -0.507779 -0.355283 0.519512 0.457880 -0.333326 -0.497581 -0.482110 0.227117 -0.353642 -0.454370 -0.333606 0.173746 -0.229863 -0.218986 -0.245133 -0.530035 -0.529653 0.248527 0.204423 0.226015 0.201226 0.215866 0.215271 0.214708 0.207578 0.270884 0.237436 0.247863 0.232046 0.248751 0.226926 0.224991 0.227691 0.333549 0.217702 0.253540 0.230335 0.228645 0.254046 0.222857 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N C C C C C C C C C C C C C C C C C C -0.101708 -0.305620 -0.300859 -0.147920 -0.055157 -0.080538 0.075855 0.519512 0.457880 0.088960 -0.226698 -0.244674 0.227117 -0.105779 -0.222324 -0.084856 0.173746 -0.002937 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110.5743 126.7439 161.6745 165.3588 176.5419 185.0039 198.3026 233.8974 268.5092 277.5171 288.7473 300.9177 321.9986 345.7490 357.3718 387.6347 403.2168 406.8691 448.2779 471.5061 487.9785 493.6306 557.5927 572.9766 611.9740 616.5501 624.7333 705.2027 705.4975 735.8871 745.1499 750.1943 795.0431 813.1362 829.7246 857.0862 859.7953 889.3028 904.6993 915.6816 945.4518 953.7952 956.4453 976.3945 980.4842 983.6179 989.8133 991.4772 1001.4345 1025.2327 1035.8637 1063.3668 1078.9953 1089.8701 1093.1759 1111.7035 1114.3489 1126.3771 1137.2551 1152.0274 1155.5815 1170.8320 1181.6497 1184.3997 1204.3598 1213.5726 1235.5450 1244.1336 1248.8277 1270.5909 1277.0499 1297.9212 1318.8255 1351.1408 1360.0833 1363.9244 1375.5497 1387.5260 1391.5799 1402.7645 1421.7165 1440.5066 1442.2927 1457.1410 1459.1672 1465.7880 1468.2080 1469.6178 1477.6993 1479.8670 1483.1873 1483.3837 1487.9040 1574.5642 1594.4277 1613.0478 1614.6339 2850.8554 2859.3352 2906.0615 2967.7190 2971.2717 2979.1354 3000.4290 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