Gaussian 09 GINC-KIMIK2034 CBGUSER 000233199 EM64L-G09RevD.01 14-Dec-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 267.64829999999984 0 1 AuxInfo=1/0/N:20,18,19,13,14,15,16,11,12,4,5,6,7,8,10,17,9,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3/rA:39ClNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s9;s9;s10;s10;s11;s12;s1s15s16;s13;s14;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24753.inp" -scrdir="/scratch/" chk=000233199.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 000233199 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 17 4 5 8 6 7 9 6 21 22 7 23 24 25 26 27 28 10 29 30 11 12 13 14 15 31 16 32 18 33 19 34 17 35 17 36 20 37 20 38 39 1.7261 1.4996 1.5005 1.5018 1.4963 1.4958 1.4182 1.5411 1.1133 1.1117 1.5421 1.1122 1.1114 1.1138 1.1136 1.1137 1.1137 1.5107 1.1166 1.1128 1.4178 1.4177 1.4035 1.4023 1.3916 1.0894 1.3918 1.0892 1.3964 1.091 1.3983 1.0877 1.3969 1.0906 1.3968 1.0906 1.3993 1.0887 1.3979 1.0886 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 6 6 7 2 2 2 6 6 21 2 2 2 7 7 23 3 3 3 4 4 25 3 3 3 5 5 27 2 2 2 10 10 29 3 3 11 8 8 13 9 9 15 9 9 16 10 10 18 10 10 19 11 11 17 12 12 17 1 1 15 13 13 20 14 14 20 18 18 19 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 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 5 8 8 7 9 9 6 21 22 21 22 22 7 23 24 23 24 24 4 25 26 25 26 26 5 27 28 27 28 28 10 29 30 29 30 30 11 12 12 13 14 14 15 31 31 16 32 32 18 33 33 19 34 34 17 35 35 17 36 36 15 16 16 20 37 37 20 38 38 19 39 39 109.4407 111.0918 110.239 110.6633 118.0564 118.0254 109.3696 108.1705 112.9798 109.077 109.8949 107.2517 109.1637 113.0705 108.4325 109.7055 108.9419 107.435 109.4405 109.6149 111.259 109.0779 109.9364 107.4676 109.363 111.2757 109.6589 109.9019 109.0959 107.5037 110.6206 107.6885 112.8797 108.2668 110.8432 106.296 120.4973 120.5572 118.6772 120.3103 119.9542 119.7203 120.6167 120.1599 119.2175 120.6133 120.1811 119.1998 120.055 119.4202 120.5213 119.9759 120.3784 119.6457 119.3183 120.3541 120.3275 119.3201 120.3567 120.3232 119.2753 119.2721 121.4525 120.1834 119.8734 119.9432 120.2364 119.7867 119.9769 119.8285 120.0601 120.1115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 29 29 30 30 3 3 12 12 3 3 11 11 8 8 14 14 8 8 13 13 9 9 31 31 9 9 32 32 10 10 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 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 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 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 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 6 21 22 6 21 22 7 23 24 7 23 24 10 29 30 10 29 30 4 25 26 4 25 26 5 27 28 5 27 28 11 12 11 12 3 25 26 3 25 26 3 25 26 3 27 28 3 27 28 3 27 28 13 14 13 14 13 14 15 31 15 31 16 32 16 32 18 33 18 33 19 34 19 34 17 35 17 35 17 36 17 36 20 37 20 37 20 38 20 38 1 16 1 16 1 15 1 15 19 39 19 39 18 39 18 39 -60.7709 -179.4574 61.9732 177.2688 58.5824 -59.9871 60.9388 -61.4742 179.4978 -176.5905 60.9965 -58.0315 -65.7275 176.1394 59.1222 172.7782 54.6451 -62.3722 -58.7879 -178.3754 62.9015 160.8546 41.2671 -77.456 59.0329 -62.5717 178.6218 -160.5959 77.7995 -41.007 -24.428 161.6007 -161.8766 24.152 59.2308 179.1481 -63.2514 177.3524 -62.7302 54.8702 -65.333 54.5844 172.1848 -59.6613 62.7687 -179.5965 64.7499 -172.8201 -55.1853 -177.9016 -55.4716 62.1632 -49.4239 132.0017 68.3556 -110.2188 -175.4224 6.0033 -173.671 5.4378 0.4122 179.5209 173.6682 -5.445 -0.4113 -179.5245 -178.5116 2.1669 0.0661 -179.2554 178.3391 -1.5684 -0.2437 179.8487 -0.346 179.7459 -179.4631 0.6288 0.3442 -179.7513 179.4661 -0.6294 0.1461 -179.929 179.46 -0.615 0.2102 -179.8236 -179.8816 0.0846 -179.7071 0.2768 0.201 -179.8151 179.708 -0.2759 -0.1965 179.8196 -0.1804 179.8169 179.8947 -0.108 0.002 -179.9953 -179.9641 0.0386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 234 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 39 39 39 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= 13203 NPrTT= 66179 LenC2= 10996 LenP2D= 35070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.87D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00190 0.00429 0.00510 0.00629 0.00750 0.00766 0.01496 0.01687 0.01896 0.01966 0.01998 0.02070 0.02093 0.02101 0.02107 0.02110 0.02112 0.02116 0.02123 0.02140 0.02152 0.02167 0.02168 0.02192 0.02355 0.02545 0.04257 0.04486 0.04697 0.04918 0.05323 0.05577 0.06001 0.06163 0.06401 0.07800 0.08542 0.08873 0.08986 0.09089 0.09439 0.09925 0.10103 0.11955 0.13382 0.14097 0.14842 0.15587 0.15933 0.15951 0.15994 0.15999 0.16003 0.16009 0.16056 0.17165 0.17400 0.18184 0.20411 0.21843 0.21973 0.21996 0.22292 0.22596 0.23402 0.23725 0.24262 0.24975 0.27067 0.27219 0.27605 0.30069 0.30355 0.31285 0.31806 0.31921 0.32086 0.32132 0.32189 0.32229 0.32255 0.32356 0.32452 0.32531 0.33253 0.33655 0.34403 0.34656 0.34744 0.34881 0.34965 0.35000 0.35019 0.35104 0.35237 0.35694 0.37553 0.39005 0.41632 0.41740 0.42827 0.44510 0.45244 0.45659 0.45837 0.45958 0.47002 0.47330 0.50125 0.51931 RFO step: Lambda=-5.21657245D-08. 1 2 3 0.00170436 0.00000169 0.00000000 0.00000092 0.00000024 0.00000024 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 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 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 3.45581 2.79778 2.79703 2.80243 2.79217 2.80249 2.67539 2.90716 2.08662 2.11691 2.90471 2.11697 2.09048 2.08572 2.10650 2.10498 2.08015 2.88367 2.09589 2.11682 2.70161 2.70309 2.68022 2.67643 2.66695 2.06521 2.66061 2.06686 2.66817 2.07066 2.67290 2.07412 2.65500 2.06769 2.66171 2.06785 2.67507 2.07150 2.67113 2.07109 2.07091 1.91307 1.97015 1.96919 1.97240 2.08447 2.09048 1.93746 1.90178 1.93702 1.90071 1.90114 1.88465 1.92118 1.94878 1.90183 1.90344 1.90080 1.88695 1.93913 1.90349 1.94202 1.88360 1.90453 1.88948 1.94393 1.91982 1.92101 1.89484 1.90064 1.88231 1.97103 1.86449 1.95466 1.90553 1.90549 1.85832 2.12457 2.11166 2.04646 2.10214 2.10556 2.07495 2.11888 2.10717 2.05685 2.12093 2.10357 2.05827 2.10395 2.06763 2.11151 2.10673 2.08642 2.09003 2.08634 2.09507 2.10166 2.08530 2.09611 2.10169 2.08837 2.08644 2.10838 2.09868 2.09188 2.09263 2.09553 2.09225 2.09539 2.08649 2.09877 2.09791 -1.04293 -3.13607 1.07405 3.02923 0.93610 -1.13697 1.04788 -1.06882 3.13125 -3.02374 1.14274 -0.94037 -1.19567 2.99241 0.96414 2.90669 0.81158 -1.21668 -0.89536 -2.96949 1.23054 2.78355 0.70941 -1.37374 0.91202 -1.18969 3.02184 -2.76892 1.41255 -0.65911 0.04968 -3.05710 -2.51819 0.65822 0.95995 3.04599 -1.18766 3.05371 -1.14343 0.90610 -1.17797 0.90807 2.95760 -0.98120 1.13516 -3.10290 1.16238 -3.00444 -0.95932 -3.06519 -0.94883 1.09629 -0.71511 2.46191 1.35629 -1.74987 -2.90178 0.27524 -3.09432 0.07369 0.01371 -3.10147 3.10320 -0.00674 -0.00508 -3.11503 -3.10302 0.05326 0.00377 -3.12314 3.09887 -0.04504 -0.00784 3.13144 -0.01264 -3.13778 3.10328 -0.02186 -0.00452 -3.13219 3.10622 -0.02145 0.00245 -3.14039 3.12899 -0.01385 0.00571 3.14119 -3.13357 0.00192 -3.13593 0.00255 -0.01085 3.12763 -3.13880 0.00590 -0.01118 3.13353 -0.00466 3.14090 3.13819 0.00056 0.00061 3.13824 -3.13487 0.00276 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 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0.00043 0.00034 0.00038 0.00040 0.00034 0.00038 0.00040 0.00041 0.00045 0.00047 -0.00002 -0.00011 -0.00010 -0.00006 -0.00015 -0.00014 0.00002 -0.00007 -0.00006 0.00206 0.00222 0.00217 0.00234 0.00206 0.00222 -0.00003 -0.00006 -0.00025 -0.00028 0.00006 0.00016 0.00028 0.00038 0.00016 0.00000 -0.00001 -0.00017 -0.00019 -0.00019 -0.00004 -0.00003 0.00005 0.00003 0.00008 0.00006 -0.00010 -0.00005 -0.00021 -0.00016 0.00003 0.00003 0.00019 0.00020 0.00006 0.00004 0.00005 0.00003 0.00002 0.00014 0.00005 0.00016 0.00000 -0.00011 -0.00005 -0.00016 -0.00001 0.00003 -0.00001 0.00002 -0.00004 -0.00007 -0.00002 -0.00005 0.00018 0.00000 -0.00003 0.00000 -0.00007 -0.00003 -0.00010 0.00002 0.00002 -0.00008 0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00002 -0.00004 -0.00002 0.00004 -0.00003 0.00008 0.00001 -0.00005 0.00004 0.00003 -0.00002 0.00001 0.00000 0.00004 0.00000 0.00002 0.00000 -0.00004 -0.00003 -0.00007 -0.00004 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00008 -0.00009 0.00001 -0.00014 0.00011 0.00007 0.00008 -0.00002 0.00001 0.00004 -0.00007 -0.00004 0.00009 0.00000 0.00003 -0.00003 -0.00007 -0.00003 0.00011 0.00002 -0.00010 0.00002 -0.00005 0.00001 -0.00001 -0.00004 0.00028 0.00010 -0.00036 0.00003 0.00000 0.00011 0.00005 -0.00008 -0.00006 -0.00002 0.00012 -0.00009 -0.00002 0.00010 -0.00016 0.00006 0.00000 0.00004 -0.00004 0.00004 0.00006 -0.00011 -0.00004 0.00000 0.00004 -0.00003 0.00004 -0.00001 -0.00009 0.00007 0.00002 -0.00010 0.00003 0.00007 -0.00008 -0.00008 0.00016 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00024 0.00016 0.00022 0.00036 0.00028 0.00033 -0.00009 -0.00012 -0.00011 -0.00027 -0.00029 -0.00028 -0.00039 -0.00037 -0.00044 -0.00022 -0.00020 -0.00027 -0.00002 -0.00012 -0.00008 -0.00011 -0.00020 -0.00017 0.00009 0.00000 -0.00018 0.00019 0.00010 -0.00008 -0.00002 -0.00009 -0.00005 -0.00012 -0.00007 0.00003 0.00002 -0.00002 0.00008 0.00007 -0.00008 0.00001 0.00001 -0.00016 -0.00015 -0.00026 -0.00012 -0.00011 -0.00023 -0.00021 -0.00020 -0.00031 0.00071 0.00075 0.00080 0.00084 0.00070 0.00074 0.00003 -0.00020 0.00010 -0.00013 -0.00004 0.00016 -0.00011 0.00010 0.00011 0.00002 0.00006 -0.00002 0.00000 -0.00006 0.00004 -0.00002 -0.00006 -0.00001 0.00016 0.00022 0.00009 0.00006 -0.00011 -0.00013 -0.00008 -0.00007 0.00001 0.00001 -0.00012 -0.00006 -0.00007 -0.00001 0.00030 0.00004 0.00024 -0.00002 -0.00031 -0.00005 -0.00028 -0.00003 0.00000 0.00004 -0.00001 0.00003 0.00010 0.00006 0.00004 0.00000 0.00033 0.00004 0.00002 -0.00009 -0.00004 -0.00001 -0.00005 0.00002 -0.00001 -0.00006 -0.00002 -0.00004 -0.00002 -0.00005 0.00003 0.00006 -0.00008 0.00003 0.00003 0.00002 0.00004 -0.00001 -0.00007 0.00003 -0.00004 -0.00002 -0.00003 -0.00001 0.00006 0.00000 -0.00003 0.00001 -0.00002 -0.00001 -0.00009 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00000 -0.00008 -0.00012 -0.00006 -0.00025 0.00020 0.00009 0.00000 -0.00001 0.00000 0.00010 -0.00008 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00012 -0.00010 0.00000 -0.00002 0.00002 0.00001 -0.00009 0.00024 0.00005 -0.00017 -0.00003 0.00019 0.00015 -0.00003 -0.00016 -0.00012 -0.00005 0.00009 -0.00016 0.00007 0.00027 -0.00033 0.00005 -0.00003 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00005 -0.00003 0.00009 -0.00002 0.00004 -0.00003 -0.00012 0.00010 0.00003 -0.00012 0.00005 0.00007 -0.00013 -0.00009 0.00022 0.00004 -0.00005 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00009 -0.00003 0.00000 0.00033 0.00021 0.00023 -0.00014 -0.00014 -0.00013 -0.00040 -0.00041 -0.00040 -0.00076 -0.00078 -0.00079 -0.00051 -0.00053 -0.00054 -0.00040 -0.00046 -0.00050 -0.00048 -0.00054 -0.00058 0.00035 0.00035 0.00030 0.00047 0.00047 0.00042 0.00013 0.00029 0.00015 0.00030 0.00028 0.00041 0.00043 0.00033 0.00046 0.00048 0.00033 0.00046 0.00048 -0.00018 -0.00026 -0.00036 -0.00018 -0.00026 -0.00037 -0.00019 -0.00027 -0.00037 0.00277 0.00297 0.00297 0.00317 0.00276 0.00296 0.00000 -0.00026 -0.00015 -0.00042 0.00002 0.00033 0.00017 0.00048 0.00026 0.00002 0.00005 -0.00019 -0.00020 -0.00024 0.00000 -0.00004 -0.00001 0.00002 0.00024 0.00028 -0.00001 0.00001 -0.00031 -0.00029 -0.00005 -0.00004 0.00020 0.00021 -0.00006 -0.00002 -0.00002 0.00003 0.00032 0.00018 0.00029 0.00014 -0.00031 -0.00016 -0.00033 -0.00019 -0.00001 0.00007 -0.00002 0.00005 0.00007 -0.00001 0.00002 -0.00006 3.45614 2.79782 2.79705 2.80234 2.79213 2.80249 2.67534 2.90717 2.08661 2.11685 2.90469 2.11693 2.09047 2.08567 2.10653 2.10504 2.08007 2.88369 2.09591 2.11684 2.70166 2.70307 2.68015 2.67646 2.66691 2.06519 2.66058 2.06685 2.66822 2.07066 2.67288 2.07413 2.65498 2.06768 2.66162 2.06784 2.67505 2.07151 2.67116 2.07111 2.07091 1.91300 1.97003 1.96913 1.97215 2.08467 2.09056 1.93746 1.90176 1.93702 1.90082 1.90107 1.88464 1.92122 1.94876 1.90182 1.90344 1.90079 1.88695 1.93912 1.90361 1.94192 1.88360 1.90452 1.88950 1.94393 1.91973 1.92125 1.89488 1.90047 1.88228 1.97122 1.86464 1.95463 1.90537 1.90537 1.85828 2.12465 2.11150 2.04653 2.10241 2.10524 2.07500 2.11885 2.10718 2.05687 2.12092 2.10359 2.05826 2.10390 2.06759 2.11160 2.10671 2.08647 2.09000 2.08621 2.09517 2.10169 2.08518 2.09615 2.10177 2.08824 2.08634 2.10860 2.09871 2.09183 2.09264 2.09554 2.09223 2.09539 2.08647 2.09879 2.09792 -1.04284 -3.13609 1.07405 3.02956 0.93631 -1.13674 1.04775 -1.06896 3.13112 -3.02414 1.14233 -0.94077 -1.19643 2.99162 0.96334 2.90618 0.81105 -1.21723 -0.89576 -2.96996 1.23004 2.78307 0.70887 -1.37431 0.91238 -1.18934 3.02214 -2.76845 1.41302 -0.65869 0.04981 -3.05681 -2.51804 0.65852 0.96022 3.04640 -1.18724 3.05404 -1.14297 0.90658 -1.17765 0.90853 2.95808 -0.98137 1.13490 -3.10327 1.16220 -3.00470 -0.95969 -3.06538 -0.94910 1.09591 -0.71234 2.46488 1.35926 -1.74670 -2.89902 0.27821 -3.09431 0.07343 0.01356 -3.10189 3.10322 -0.00642 -0.00492 -3.11456 -3.10275 0.05328 0.00382 -3.12333 3.09867 -0.04528 -0.00784 3.13140 -0.01265 -3.13776 3.10352 -0.02159 -0.00453 -3.13218 3.10591 -0.02174 0.00241 -3.14043 3.12919 -0.01364 0.00564 3.14118 -3.13359 0.00194 -3.13561 0.00272 -0.01056 3.12777 -3.13911 0.00574 -0.01151 3.13334 -0.00467 3.14097 3.13817 0.00061 0.00067 3.13823 -3.13485 0.00271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.009253 0.001705 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.255258e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 17 4 5 8 6 7 9 6 21 22 7 23 24 25 26 27 28 10 29 30 11 12 13 14 15 31 16 32 18 33 19 34 17 35 17 36 20 37 20 38 39 1.8287 1.4805 1.4801 1.483 1.4776 1.483 1.4158 1.5384 1.1042 1.1202 1.5371 1.1203 1.1062 1.1037 1.1147 1.1139 1.1008 1.526 1.1091 1.1202 1.4296 1.4304 1.4183 1.4163 1.4113 1.0929 1.4079 1.0937 1.4119 1.0957 1.4144 1.0976 1.405 1.0942 1.4085 1.0943 1.4156 1.0962 1.4135 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 6 6 7 2 2 2 6 6 21 2 2 2 7 7 23 3 3 3 4 4 25 3 3 3 5 5 27 2 2 2 10 10 29 3 3 11 8 8 13 9 9 15 9 9 16 10 10 18 10 10 19 11 11 17 12 12 17 1 1 15 13 13 20 14 14 20 18 18 19 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 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 5 8 8 7 9 9 6 21 22 21 22 22 7 23 24 23 24 24 4 25 26 25 26 26 5 27 28 27 28 28 10 29 30 29 30 30 11 12 12 13 14 14 15 31 31 16 32 32 18 33 33 19 34 34 17 35 35 17 36 36 15 16 16 20 37 37 20 38 38 19 39 39 109.6111 112.8813 112.8264 113.0104 119.4314 119.7755 111.0081 108.9637 110.9833 108.9029 108.9274 107.9826 110.0756 111.657 108.9668 109.0592 108.9078 108.1141 111.1042 109.0618 111.2696 107.9225 109.1217 108.2591 111.3787 109.9977 110.0659 108.5661 108.8984 107.8485 112.9316 106.8275 111.994 109.1788 109.1766 106.4742 121.7286 120.9893 117.2536 120.4436 120.6399 118.886 121.4029 120.732 117.8486 121.5203 120.5259 117.9299 120.5475 118.4664 120.9807 120.7069 119.5431 119.7498 119.5383 120.0387 120.4163 119.4788 120.0981 120.4182 119.6546 119.544 120.8011 120.2453 119.8557 119.899 120.0653 119.8769 120.0569 119.5473 120.2508 120.2014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 29 29 30 30 3 3 12 12 3 3 11 11 8 8 14 14 8 8 13 13 9 9 31 31 9 9 32 32 10 10 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 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 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 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 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 6 21 22 6 21 22 7 23 24 7 23 24 10 29 30 10 29 30 4 25 26 4 25 26 5 27 28 5 27 28 11 12 11 12 3 25 26 3 25 26 3 25 26 3 27 28 3 27 28 3 27 28 13 14 13 14 13 14 15 31 15 31 16 32 16 32 18 33 18 33 19 34 19 34 17 35 17 35 17 36 17 36 20 37 20 37 20 38 20 38 1 16 1 16 1 15 1 15 19 39 19 39 18 39 18 -59.7557 -179.6834 61.5384 173.5623 53.6346 -65.1436 60.0394 -61.2388 179.4075 -173.2475 65.4742 -53.8794 -68.507 171.4522 55.241 166.5411 46.5003 -69.7109 -51.3004 -170.1395 70.5048 159.4855 40.6464 -78.7093 52.2551 -68.1644 173.1387 -158.6475 80.933 -37.764 2.8465 -175.159 -144.2815 37.713 55.0009 174.5223 -68.0481 174.9648 -65.5138 51.9158 -67.4929 52.0285 169.4581 -56.2184 65.04 -177.7833 66.5997 -172.1418 -54.9652 -175.6225 -54.3641 62.8125 -40.9726 141.0572 77.7099 -100.2603 -166.2595 15.7703 -177.2912 4.222 0.7855 -177.7013 177.8005 -0.3863 -0.2913 -178.4782 -177.7897 3.0516 0.2158 -178.9429 177.552 -2.5803 -0.4494 179.4182 -0.7242 -179.7816 177.8048 -1.2526 -0.2587 -179.4611 177.9735 -1.2289 0.1406 -179.9311 179.2779 -0.7938 0.3269 179.9772 -179.5404 0.1099 -179.6756 0.1459 -0.6218 179.1997 -179.8401 0.3382 -0.6403 179.5379 -0.2667 179.9603 179.8051 0.0321 0.0348 179.8079 -179.6148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 267.64829999999984 AuxInfo=1/0/N:20,18,19,13,14,15,16,11,12,4,5,6,7,8,10,17,9,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3/rA:39ClNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s9;s9;s10;s10;s11;s12;s1s15s16;s13;s14;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.824491 0.000000 5.937445 2.895491 0.000000 8.180262 1.499599 2.479747 0.000000 8.178537 1.500483 2.478958 2.449095 0.000000 6.798778 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74380 1.22407 0.97414 1.01020 1.08395 0.92464 1.78428 1.80251 1.80246 0.22824 0.22707 0.22774 0.69488 0.92348 0.91563 0.55343 0.93976 0.97225 1.15956 0.83070 0.84189 0.78301 0.88993 0.89182 1.18486 0.08539 0.03637 0.39161 1.15928 0.83094 0.82025 0.77010 0.92332 0.92152 1.19776 0.07277 0.06804 0.40800 1.17433 0.81415 0.72964 0.64571 0.89615 0.82614 0.90953 0.08324 0.09950 0.18440 1.17434 0.81415 0.73093 0.63727 0.84370 0.86251 0.92201 0.05103 0.13122 0.19449 1.17432 0.81416 0.73069 0.65299 0.84060 0.85968 0.93035 0.06043 0.12490 0.20408 1.17432 0.81415 0.72995 0.65570 0.90058 0.81112 0.91862 0.09092 0.09665 0.19416 1.17432 0.81410 0.72919 0.68916 0.81203 0.91876 0.91190 0.05322 0.16920 0.23392 1.17439 0.81408 0.76873 0.28688 0.84401 0.94213 0.79394 -0.10192 -0.23588 0.18919 1.17437 0.81393 0.75719 0.38212 0.85437 0.81880 0.92462 0.00152 0.06882 -0.25421 1.17429 0.81410 0.74725 0.51911 0.92981 0.91492 0.80480 0.09458 0.09373 0.26424 1.17429 0.81410 0.74720 0.51813 0.91524 0.92842 0.80606 0.04611 0.14570 0.26255 1.17436 0.81400 0.75226 0.53966 0.86929 0.83052 0.92991 0.14837 0.18083 0.13262 1.17436 0.81403 0.75244 0.53662 0.86287 0.82875 0.93816 0.15125 0.18161 0.22368 1.17435 0.81404 0.75135 0.51732 0.91943 0.93726 0.77382 0.00030 0.11967 0.22917 1.17435 0.81404 0.75133 0.51713 0.93699 0.91922 0.77431 0.09048 0.02695 0.23196 1.17432 0.81403 0.74919 0.60774 0.79197 0.95286 0.86767 -0.05782 0.01230 0.25655 1.17439 0.81411 0.75530 0.51362 0.85571 0.82369 0.94228 0.07051 0.14009 0.14315 1.17439 0.81412 0.75586 0.50704 0.86341 0.82656 0.93098 0.15211 0.17142 0.02841 1.17439 0.81414 0.75530 0.52236 0.86867 0.83377 0.91885 0.17309 0.20024 -0.01232 0.51035 0.25825 0.51177 0.28672 0.51158 0.29308 0.51325 0.27924 0.51398 0.28792 0.50975 0.26729 0.50980 0.26982 0.51410 0.28967 0.50978 0.26982 0.51440 0.28390 0.51948 0.26371 0.51971 0.26406 0.51548 0.21992 0.52063 0.23814 0.51480 0.23633 0.51485 0.23647 0.51969 0.25016 0.51977 0.25109 0.51965 0.24814 -3.7143 -0.9175 -0.5321 3.8628 -148.9347 -115.3456 -124.3714 -7.9905 1.3806 0.1093 -19.3841 14.2050 5.1791 -7.9905 1.3806 0.1093 -328.5634 -16.6758 -16.7473 -28.1639 2.5504 -18.1112 -82.7612 -0.8367 -4.9727 -8.9490 -14499.3929 -1021.9268 -474.2012 -585.5998 -265.9260 -43.9835 -54.5459 -250.7188 -45.0761 -2273.8060 -2284.0393 -273.3643 -24.0512 -80.0103 -47.4736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.64829999999984 AuxInfo=1/0/N:20,18,19,13,14,15,16,11,12,4,5,6,7,8,10,17,9,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3/rA:39ClNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s9;s9;s10;s10;s11;s12;s1s15s16;s13;s14;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.983963 0.000000 6.092694 2.896728 0.000000 8.343265 1.480522 2.487317 0.000000 8.354641 1.480124 2.494788 2.419442 0.000000 6.943001 2.488309 1.477553 1.538401 2.895560 0.000000 6.962350 2.472928 1.483016 2.879516 1.537107 2.468927 0.000000 10.410809 1.482981 4.320447 2.469527 2.468411 3.825435 3.813664 0.000000 4.677635 4.307565 1.415754 3.785830 3.791814 2.498663 2.507791 5.736069 0.000000 11.290452 2.508243 5.273015 3.077409 3.820609 4.410367 4.955874 1.525971 6.656466 0.000000 4.119361 5.180728 2.485365 4.374261 4.975030 2.895170 3.756423 6.605517 1.429631 7.294601 0.000000 4.117271 5.213254 2.477055 4.925876 4.332429 3.819549 3.001315 6.582497 1.430411 7.681259 2.441888 0.000000 11.264791 2.967291 5.452559 3.513050 4.319406 4.488076 5.140249 2.556063 6.749004 1.418312 7.241543 7.851813 0.000000 12.363472 3.731376 6.399419 4.023874 4.982445 5.457186 6.202858 2.556839 7.769084 1.416306 8.345514 8.812079 2.440958 0.000000 2.803683 6.564105 3.776788 5.769801 6.242686 4.304445 4.934075 7.993473 2.477532 8.705879 1.411290 2.820864 8.630624 9.748287 0.000000 2.805070 6.586989 3.769363 6.197934 5.739908 4.972839 4.381532 7.971972 2.476714 9.030070 2.822044 1.407933 9.145500 10.149360 2.446325 0.000000 1.828735 7.155497 4.264060 6.541185 6.551793 5.156245 5.174375 8.582859 2.848901 9.473499 2.433258 2.432689 9.480315 10.558411 1.404967 1.408519 0.000000 12.303328 4.341575 6.680280 4.675059 5.723516 5.574020 6.480251 3.856083 7.913806 2.457799 8.242552 9.091617 1.411932 2.820210 9.603115 10.338146 10.557335 0.000000 13.322544 4.900100 7.478532 5.075543 6.243022 6.386061 7.356295 3.859776 8.805468 2.460182 9.233547 9.938007 2.823861 1.414439 10.624991 11.241414 11.541052 2.444454 0.000000 13.298185 5.149953 7.604526 5.351755 6.557713 6.440263 7.479211 4.371216 8.873633 2.845830 9.190707 10.067250 2.451724 2.449873 10.562075 11.331080 11.544212 1.415585 1.413501 0.000000 9.042734 2.115110 3.428717 1.104192 3.376963 2.164844 3.874333 2.664990 4.627791 2.678441 4.967561 5.874069 2.978043 3.460055 6.353089 7.084347 7.277395 3.917628 4.301339 4.497473 0.000000 8.401023 2.152825 2.797855 1.120221 2.702777 2.177057 3.302061 2.793296 3.987927 3.578208 4.632031 4.991326 4.326931 4.248703 5.951088 6.235886 6.632680 5.457008 5.400220 5.922968 1.799414 0.000000 8.402790 2.160922 2.799568 2.710359 1.120252 3.311680 2.177670 2.804655 3.986149 4.266936 5.215538 4.374700 5.035029 5.207235 6.418388 5.753821 6.634053 6.417278 6.556963 7.077877 3.719165 2.509114 0.000000 9.059656 2.116337 3.437934 3.378915 1.106236 3.893435 2.165288 2.666271 4.635538 4.013723 5.868504 4.993525 4.456514 5.198248 7.087334 6.376478 7.292780 5.858296 6.443715 6.725450 4.211293 3.713229 1.802588 0.000000 6.637417 3.421265 2.113421 2.151718 3.850681 1.103715 3.406288 4.613807 2.660127 5.077319 2.611425 4.030434 5.202065 5.941788 3.930605 4.989241 4.938007 6.147214 6.790716 6.885281 2.506665 2.424930 4.053643 4.902462 0.000000 7.159831 2.803045 2.149580 2.175490 3.389792 1.114710 2.838229 4.127470 2.956673 4.454349 3.113172 4.293601 4.174977 5.599068 4.474319 5.361004 5.424352 5.145342 6.361509 6.170375 2.440613 3.092800 4.069394 4.207989 1.797700 0.000000 7.195599 2.750993 2.137755 3.329500 2.166520 2.801307 1.113908 4.082521 2.964779 5.015263 4.003472 3.510957 4.902290 6.368963 5.149640 4.770014 5.455383 6.176437 7.399186 7.321024 4.138123 4.023638 3.089981 2.446659 3.818935 2.717780 0.000000 6.660467 3.417428 2.128668 3.857701 2.161119 3.414080 1.100769 4.617922 2.672658 5.886206 4.065433 2.592252 6.146071 7.099474 5.026561 3.925555 4.960454 7.509137 8.311912 8.494394 4.902076 4.081507 2.458608 2.501172 4.218570 3.844287 1.790006 0.000000 10.861438 2.093231 4.826201 3.393309 2.578827 4.580890 3.990238 1.109096 6.216938 2.161176 7.216909 6.898213 2.975555 3.140104 8.574142 8.303953 9.041717 4.256856 4.375439 4.829121 3.702217 3.727458 2.987889 2.292452 5.478325 4.807298 4.153015 4.641236 0.000000 10.613742 2.167553 4.627258 2.732247 2.844506 4.196884 4.266582 1.120173 6.007292 2.169413 6.900580 6.788195 3.457376 2.639110 8.257841 8.162927 8.804039 4.621430 4.048567 4.861797 2.977524 2.588496 2.724655 3.159557 4.815561 4.733018 4.772886 4.950886 1.785922 0.000000 4.954388 5.009202 2.746565 4.037372 5.122142 2.557212 4.081045 6.380478 2.198871 6.857090 1.092864 3.445695 6.709056 7.850078 2.151061 3.913987 3.409381 7.583233 8.615378 8.498253 4.408014 4.407050 5.445958 6.058855 2.073080 2.591907 4.225716 4.634369 7.096566 6.718647 0.000000 4.954458 5.066576 2.728445 5.035902 3.937750 4.196055 2.753245 6.330789 2.198097 7.571772 3.445244 1.093736 7.848693 8.705163 3.913833 2.149673 3.411052 9.164511 9.912706 10.121955 6.074485 5.035331 3.881985 4.443647 4.587196 4.738087 3.380222 1.994163 6.502848 6.493124 4.372460 0.000000 10.544968 2.661865 4.864233 3.357965 3.862898 4.032210 4.450729 2.737218 6.098906 2.166515 6.614914 7.160835 1.095748 3.426922 7.974931 8.429087 8.777794 2.187916 3.919438 3.450534 3.049146 4.332451 4.755180 3.954019 4.874434 3.557645 4.036027 5.452559 3.014661 3.794520 6.144269 7.169926 0.000000 12.557449 4.039351 6.619330 4.274643 5.104953 5.792930 6.436131 2.758993 7.984978 2.177978 8.635735 8.944362 3.436427 1.097578 10.018860 10.285553 10.759017 3.917764 2.178535 3.442382 3.864466 4.215217 5.095192 5.340746 6.212804 6.125956 6.769569 7.238813 3.313848 2.382349 8.214644 8.769141 4.331843 0.000000 2.935634 7.317062 4.658496 6.410141 7.147577 4.933881 5.879056 8.727081 3.465403 9.305246 2.175998 3.915004 9.150085 10.299040 1.094175 3.438074 2.174335 10.008978 11.075399 10.944693 6.850650 6.618856 7.352139 8.019334 4.409425 4.990058 6.022502 6.060561 9.372892 9.004468 2.469697 5.007970 8.521861 10.611402 0.000000 2.936553 7.354920 4.648465 7.082993 6.357207 5.945786 5.046446 8.692617 3.464987 9.839565 3.916289 2.173681 10.002145 10.964671 3.437628 1.094258 2.177626 11.237626 12.107547 12.236126 8.022386 7.064695 6.298613 6.882555 6.014605 6.357952 5.447082 4.390012 8.932576 8.847503 5.008195 2.469144 9.270675 11.052753 4.341872 0.000000 12.448670 5.002448 7.091300 5.320915 6.331996 5.984306 6.899277 4.730915 8.229795 3.448570 8.455143 9.424060 2.176274 3.916391 9.763604 10.610242 10.753613 1.096188 3.438436 2.180026 4.573919 6.212045 7.134312 6.435271 6.556681 5.368710 6.438208 7.933830 5.060477 5.587973 7.754007 9.559938 2.521727 5.013940 10.103773 11.525181 0.000000 14.188307 5.845661 8.386216 5.934375 7.149061 7.282456 8.313011 4.733972 9.704221 3.449960 10.110144 10.834121 3.919820 2.178582 11.489229 12.130599 12.417958 3.439631 1.095976 2.179673 5.147414 6.119477 7.353590 7.361070 7.598721 7.325695 8.421749 9.245300 5.235569 4.729418 9.475785 10.802797 5.015348 2.505021 11.915709 12.994202 4.346805 0.000000 14.147801 6.215336 8.585184 6.351402 7.632853 7.367052 8.505162 5.467036 9.813972 3.941708 10.040793 11.044008 3.445224 3.444033 11.385954 12.277891 12.423298 2.183549 2.181143 1.095878 5.437870 6.926585 8.166699 7.795179 7.749166 7.029128 8.298586 9.534901 5.901069 5.936942 9.286337 11.142002 4.359041 4.348343 11.699543 13.206345 2.514095 2.513706 0.000000 1.1134539 0.0927389 0.0886337 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= 228 228 228 228 228 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 66179 LenC2= 10938 LenP2D= 34831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.49D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 228 228 228 228 228 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1227.30962362096 -1227.41241710112 -0.102793480169 -1227.59642231402 -0.184005212900 -1227.59511942793 0.001302886097 -1227.60216541156 -0.007045983637 -1227.60412112655 -0.001955714987 -1227.60415787173 -0.000036745179 -1227.60416482447 -0.000006952740 -1227.60397635720 0.000188467267 -1227.60397651043 -0.000000153226 -1227.60397651338 -0.000000002951 -1227.60397678202 -0.000000268639 -1227.60397678815 -0.000000006128 -1227.60397678845 -0.000000000302 -1227.60397678850 -0.000000000053 -1227.60397678851 -0.000000000005 -1227.60397679 16 1.222861130932e+03 -5.915998910642e+03 1.945626785242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.46132836e+00 -3.60968768e-01 -2.09335550e-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 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046938768 0.010217570 0.003362284 0.001940326 -0.005933477 -0.016574338 -0.007211111 -0.000597710 0.015390501 -0.004415975 0.003176777 0.013058340 -0.002121354 0.000809864 0.013490255 0.002192376 0.001137302 -0.010590546 0.003466959 -0.001935044 -0.010696952 0.003750052 -0.005735054 0.011070903 -0.011296986 -0.002992490 -0.007250120 0.005445299 -0.006822646 -0.008428204 -0.006702342 0.001564711 0.000047199 -0.005278307 -0.003969467 0.000452725 0.004515220 -0.003707846 0.006173760 -0.000318667 -0.000439445 -0.003062813 0.001771822 0.005851728 0.000456214 0.004010506 -0.004445869 0.001239845 -0.022384183 -0.004839811 -0.001998396 -0.000701799 0.001680000 0.009759746 -0.007199061 0.004932240 -0.007229777 -0.007767246 0.006536160 0.002575482 0.003428921 -0.003904117 -0.000475275 0.001551479 -0.002972716 -0.002994024 0.000554765 0.002537165 -0.002970162 0.000075627 0.002852063 -0.000185998 -0.005641016 -0.007993319 0.000707914 0.000022708 -0.001567789 -0.000436888 -0.000577544 0.001346346 -0.000651230 -0.008139040 0.005087844 -0.000264733 0.004430627 0.002964060 -0.000871044 0.001251315 0.001964896 -0.002692721 0.002017994 0.002414936 0.000221806 0.002822606 -0.001514395 0.000546992 0.002597186 -0.001497693 0.001008727 0.001796223 -0.001766896 -0.005636108 0.001171386 0.002271909 0.000039762 0.002029846 -0.001659578 0.000337940 -0.000816791 0.000999122 0.004881289 -0.003161686 0.002437100 -0.003286456 -0.004048904 0.003513565 0.001474100 0.046938768 0.006948318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1227.61582292306 -1227.61587584327 -0.000052920203 -1227.61587562092 0.000000222347 -1227.61587609098 -0.000000470061 -1227.61587612678 -0.000000035794 -1227.61587613553 -0.000000008756 -1227.61587613576 -0.000000000226 -1227.61587613578 -0.000000000026 -1227.61587613579 -0.000000000005 -1227.61587614 9 1.222303187481e+03 -5.885293105019e+03 1.930531861018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.690159 -14.019184 -14.000792 -9.950489 -9.949516 -9.935949 -9.933731 -9.932130 -9.930455 -9.925660 -9.916407 -9.913202 -9.912656 -9.908951 -9.907921 -9.907621 -9.907576 -9.907494 -9.906323 -9.902625 -9.169180 -6.994861 -6.981158 -6.981035 -0.879405 -0.844241 -0.794393 -0.777160 -0.746725 -0.708125 -0.702770 -0.681497 -0.675244 -0.671968 -0.632612 -0.599243 -0.591209 -0.550729 -0.547999 -0.540133 -0.525257 -0.503407 -0.486310 -0.462716 -0.438175 -0.435290 -0.431505 -0.423146 -0.416083 -0.409364 -0.400575 -0.396309 -0.392333 -0.384420 -0.381037 -0.372980 -0.367240 -0.356834 -0.342262 -0.338779 -0.332116 -0.327204 -0.321114 -0.317790 -0.312110 -0.304474 -0.299505 -0.294410 -0.286503 -0.257323 -0.235311 -0.230327 -0.227808 -0.222049 -0.179011 -0.166445 -0.042344 -0.041297 -0.039590 -0.026138 -0.003403 0.068502 0.072623 0.086206 0.088483 0.092610 0.094482 0.101368 0.103451 0.113986 0.118766 0.125020 0.129090 0.133017 0.135708 0.140010 0.149004 0.152657 0.158241 0.159114 0.161632 0.168021 0.171106 0.175795 0.179830 0.184219 0.192377 0.199589 0.206494 0.210487 0.215626 0.223846 0.226392 0.241714 0.259399 0.262976 0.270016 0.272131 0.281900 0.284514 0.291100 0.294839 0.303829 0.308106 0.314978 0.318497 0.326860 0.333820 0.339979 0.341275 0.347344 0.351706 0.354018 0.364088 0.367589 0.368952 0.375973 0.379603 0.386621 0.390348 0.397231 0.398400 0.401496 0.408405 0.410906 0.416991 0.426182 0.430067 0.433463 0.441809 0.445336 0.459609 0.463036 0.472184 0.480531 0.490916 0.503694 0.510104 0.516981 0.526703 0.530203 0.568648 0.591923 0.599660 0.613989 0.615135 0.621339 0.624501 0.630382 0.639245 0.666231 0.669219 0.692654 0.702540 0.711923 0.719984 0.748061 0.758046 0.792386 0.804181 0.815751 0.841280 0.860703 0.888642 0.891745 0.901561 0.907458 0.920548 0.942211 0.960106 0.964920 0.968799 0.976808 0.992708 1.003155 1.023749 1.033082 1.035964 1.040199 1.055531 1.065985 1.080711 1.103911 1.119746 1.132992 1.148206 1.150770 1.163205 1.179138 1.204563 1.234445 1.254548 1.269341 1.284710 1.334146 1.348068 1.372235 1.457121 1.489056 1.527790 1.551088 1.576923 5.887567 5.918359 5.922259 8.816990 22.282352 22.329040 22.507179 22.534712 22.539508 22.554827 22.567484 22.570942 22.605759 22.629917 22.631150 22.663061 22.667825 22.687813 22.697413 22.774408 22.775742 31.531966 31.565323 217.718376 137.016922 22.047303 22.048956 15.956510 15.957235 15.957372 15.957442 15.957273 15.957373 15.956998 15.955315 15.955002 15.954838 15.955936 15.955790 15.956339 15.954876 15.955089 15.954836 15.954559 21.398087 20.479198 20.497576 20.497361 1.704028 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22403 0.97446 1.01057 1.08528 0.92871 1.78302 1.80227 1.80239 0.22889 0.22747 0.22800 0.67164 0.91579 0.91166 0.59655 0.96116 0.98410 1.15941 0.83086 0.83192 0.75375 0.89843 0.90596 1.20510 0.07210 0.03466 0.39893 1.15916 0.83108 0.81200 0.74448 0.92616 0.93375 1.21295 0.07325 0.06509 0.41660 1.17431 0.81414 0.72894 0.65057 0.89637 0.84242 0.90135 0.07964 0.10417 0.18211 1.17432 0.81417 0.73166 0.62642 0.85156 0.86090 0.92379 0.05855 0.12368 0.18915 1.17429 0.81418 0.73087 0.64412 0.85111 0.85597 0.93679 0.06956 0.12432 0.20512 1.17430 0.81415 0.73126 0.64345 0.90194 0.81736 0.92055 0.09378 0.10078 0.18630 1.17431 0.81412 0.72960 0.68082 0.80854 0.92038 0.91446 0.04967 0.17114 0.22445 1.17441 0.81411 0.76673 0.30367 0.83984 0.93180 0.79634 -0.09408 -0.18737 0.16971 1.17441 0.81397 0.75653 0.39997 0.86198 0.80754 0.90846 -0.03330 0.09394 -0.23081 1.17432 0.81413 0.74670 0.53841 0.92079 0.90829 0.80360 0.05694 0.12928 0.26879 1.17433 0.81413 0.74778 0.52900 0.90346 0.92156 0.80457 0.05711 0.15737 0.25754 1.17439 0.81402 0.75165 0.55716 0.88634 0.81384 0.91223 0.15849 0.17427 0.13389 1.17439 0.81406 0.75127 0.55543 0.87035 0.81693 0.92404 0.12663 0.19486 0.22044 1.17438 0.81406 0.75185 0.53390 0.90852 0.92873 0.77789 -0.01653 0.11795 0.23072 1.17439 0.81408 0.75293 0.52472 0.92893 0.90927 0.77624 0.07640 0.04327 0.22251 1.17446 0.81404 0.74508 0.64766 0.74893 0.93542 0.85987 -0.04162 -0.00797 0.24242 1.17442 0.81414 0.75500 0.52533 0.86437 0.81182 0.92652 0.03951 0.16979 0.14724 1.17442 0.81415 0.75557 0.51974 0.87636 0.81141 0.91444 0.15270 0.16731 0.03406 1.17442 0.81417 0.75520 0.53472 0.87798 0.82038 0.90321 0.14964 0.21013 0.00490 0.51365 0.25331 0.50962 0.29649 0.50950 0.30460 0.51483 0.27594 0.51512 0.26780 0.51045 0.27461 0.51054 0.27096 0.51764 0.27837 0.51228 0.26495 0.51171 0.29326 0.51775 0.24318 0.51712 0.26065 0.51261 0.22392 0.51628 0.25085 0.51259 0.23959 0.51249 0.23936 0.51621 0.25817 0.51618 0.25825 0.51591 0.25572 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 Cl N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.079810 -0.091116 -0.174545 -0.374008 -0.354196 -0.406325 -0.383873 -0.487497 0.484851 0.447315 -0.361235 -0.366847 -0.376271 -0.448409 -0.221477 -0.222732 -0.118290 -0.228127 -0.220160 -0.244760 0.233032 0.193886 0.185896 0.209230 0.217077 0.214942 0.218494 0.203991 0.222761 0.195035 0.239064 0.222229 0.263462 0.232874 0.247823 0.248146 0.225619 0.225573 0.228376 0.00000 -1.64164287e+00 -4.22399722e-01 -3.05442957e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1726 -1.0736 -0.7764 4.3779 -152.8247 -115.9585 -124.8283 -8.1866 0.3210 3.3470 -21.6209 15.2453 6.3755 -8.1866 0.3210 3.3470 -383.8003 -17.1892 -28.9627 -29.0224 -2.7648 -41.5131 -83.5310 1.7026 -5.2402 -3.6064 -15098.6514 -993.8194 -531.3772 -595.6117 -414.0611 -11.8696 -97.6701 -370.5911 -103.0093 -2359.5381 -2383.7633 -270.3978 25.8425 -122.8876 -29.4955 0 -1227.6158761 4.438E-9 1.77E-5 -16.0745981,11.3345441,4.740054,-6.0865091,0.2386547,2.4884064 C01 [X(C17H19Cl1N2)] -1.6416429 -0.4223997 -0.305443 @ 0.000034386 0.000010462 0.000010420 -0.000009858 -0.000014760 0.000017616 0.000033451 0.000009698 0.000015316 0.000000165 0.000006798 -0.000028088 0.000003639 -0.000001338 -0.000030069 -0.000002096 -0.000015343 -0.000028275 0.000032411 0.000016172 -0.000007867 0.000015220 0.000011825 -0.000028853 -0.000018728 -0.000001810 0.000000306 -0.000003374 0.000008328 0.000071209 0.000021151 0.000017585 0.000020862 -0.000002480 0.000005845 0.000010639 0.000023152 -0.000011135 -0.000013934 0.000006810 -0.000022170 -0.000024256 0.000006925 0.000032491 0.000004401 0.000030948 -0.000000308 -0.000007018 -0.000096309 -0.000031405 -0.000028211 -0.000021426 0.000003652 -0.000004169 0.000004056 -0.000002926 0.000003092 -0.000005898 -0.000005356 0.000016929 -0.000003869 -0.000000863 -0.000002689 -0.000003118 0.000009568 0.000025520 -0.000001903 0.000003845 0.000011532 0.000006086 -0.000001684 -0.000007587 -0.000011015 -0.000004714 0.000010914 -0.000000331 -0.000009489 0.000009800 0.000007785 0.000004051 0.000006078 -0.000040134 -0.000009270 -0.000009936 -0.000013163 -0.000008596 -0.000007610 0.000000011 0.000008784 0.000003748 0.000007931 -0.000001647 -0.000008310 0.000011016 0.000008368 -0.000014442 0.000001027 -0.000007165 -0.000002584 -0.000005107 0.000003605 0.000001693 0.000000830 -0.000003835 0.000001347 -0.000004227 0.000007409 -0.000009012 0.000001699 -0.000009790 0.000010826 -0.000004861 0.000000293 0.000002147 -0.000000802 -0.000005175 0.000008513 267.64829999999984 AuxInfo=1/0/N:20,18,19,13,14,15,16,11,12,4,5,6,7,8,10,17,9,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3/rA:39ClNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s9;s9;s10;s10;s11;s12;s1s15s16;s13;s14;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000233199 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H19ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.64829999999984 0 1 AuxInfo=1/0/N:20,18,19,13,14,15,16,11,12,4,5,6,7,8,10,17,9,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3/rA:39ClNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s9;s9;s10;s10;s11;s12;s1s15s16;s13;s14;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26590.inp" -scrdir="/scratch/" chk=000233199-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 000233199 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000256 0.000059 0.091279 0.027195 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.033720e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1504.8421677141 246 568 246 76 76 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 39 39 39 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 0 267.64829999999984 AuxInfo=1/0/N:20,18,19,13,14,15,16,11,12,4,5,6,7,8,10,17,9,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3/rA:39ClNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s9;s9;s10;s10;s11;s12;s1s15s16;s13;s14;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.983963 0.000000 6.092695 2.896728 0.000000 8.343265 1.480522 2.487316 0.000000 8.354641 1.480125 2.494789 2.419442 0.000000 6.943001 2.488310 1.477552 1.538400 2.895560 0.000000 6.962350 2.472929 1.483016 2.879517 1.537107 2.468927 0.000000 10.410809 1.482981 4.320447 2.469527 2.468411 3.825436 3.813664 0.000000 4.677635 4.307565 1.415754 3.785830 3.791814 2.498662 2.507791 5.736069 0.000000 11.290452 2.508243 5.273015 3.077409 3.820609 4.410367 4.955875 1.525972 6.656465 0.000000 4.119361 5.180728 2.485365 4.374261 4.975030 2.895170 3.756423 6.605517 1.429631 7.294601 0.000000 4.117271 5.213254 2.477056 4.925876 4.332430 3.819549 3.001315 6.582498 1.430411 7.681260 2.441888 0.000000 11.264790 2.967290 5.452559 3.513050 4.319406 4.488076 5.140249 2.556063 6.749004 1.418312 7.241542 7.851813 0.000000 12.363473 3.731376 6.399419 4.023874 4.982445 5.457187 6.202859 2.556840 7.769083 1.416306 8.345514 8.812079 2.440958 0.000000 2.803684 6.564105 3.776788 5.769800 6.242687 4.304444 4.934075 7.993473 2.477531 8.705878 1.411290 2.820863 8.630623 9.748287 0.000000 2.805070 6.586989 3.769363 6.197934 5.739908 4.972839 4.381532 7.971972 2.476715 9.030070 2.822044 1.407934 9.145500 10.149361 2.446325 0.000000 1.828735 7.155498 4.264060 6.541185 6.551794 5.156245 5.174376 8.582859 2.848901 9.473499 2.433258 2.432689 9.480315 10.558411 1.404967 1.408518 0.000000 12.303328 4.341575 6.680280 4.675060 5.723516 5.574020 6.480252 3.856083 7.913806 2.457799 8.242553 9.091617 1.411933 2.820211 9.603115 10.338147 10.557336 0.000000 13.322544 4.900100 7.478532 5.075543 6.243023 6.386062 7.356295 3.859776 8.805468 2.460182 9.233548 9.938007 2.823862 1.414439 10.624990 11.241415 11.541053 2.444454 0.000000 13.298184 5.149952 7.604525 5.351755 6.557713 6.440263 7.479211 4.371216 8.873632 2.845829 9.190707 10.067249 2.451724 2.449873 10.562075 11.331079 11.544212 1.415585 1.413500 0.000000 9.042733 2.115109 3.428716 1.104192 3.376962 2.164844 3.874332 2.664990 4.627790 2.678441 4.967561 5.874069 2.978042 3.460055 6.353088 7.084347 7.277395 3.917629 4.301340 4.497473 0.000000 8.401024 2.152825 2.797855 1.120221 2.702777 2.177058 3.302061 2.793296 3.987927 3.578208 4.632032 4.991326 4.326931 4.248703 5.951087 6.235887 6.632681 5.457009 5.400220 5.922968 1.799414 0.000000 8.402790 2.160922 2.799568 2.710359 1.120252 3.311680 2.177670 2.804655 3.986148 4.266936 5.215538 4.374700 5.035029 5.207236 6.418387 5.753821 6.634053 6.417279 6.556964 7.077876 3.719165 2.509114 0.000000 9.059655 2.116337 3.437933 3.378914 1.106235 3.893434 2.165287 2.666271 4.635537 4.013723 5.868503 4.993525 4.456514 5.198249 7.087333 6.376478 7.292779 5.858296 6.443716 6.725450 4.211292 3.713229 1.802587 0.000000 6.637417 3.421265 2.113421 2.151718 3.850681 1.103715 3.406288 4.613808 2.660127 5.077319 2.611425 4.030434 5.202064 5.941788 3.930604 4.989241 4.938007 6.147215 6.790716 6.885280 2.506665 2.424930 4.053643 4.902461 0.000000 7.159832 2.803044 2.149580 2.175489 3.389792 1.114711 2.838229 4.127470 2.956673 4.454349 3.113172 4.293602 4.174976 5.599068 4.474319 5.361004 5.424353 5.145342 6.361509 6.170375 2.440612 3.092800 4.069394 4.207988 1.797700 0.000000 7.195599 2.750993 2.137755 3.329500 2.166520 2.801307 1.113908 4.082522 2.964779 5.015263 4.003472 3.510958 4.902290 6.368964 5.149640 4.770014 5.455383 6.176438 7.399187 7.321024 4.138122 4.023638 3.089980 2.446658 3.818935 2.717780 0.000000 6.660466 3.417428 2.128668 3.857701 2.161120 3.414080 1.100769 4.617922 2.672658 5.886206 4.065432 2.592252 6.146070 7.099474 5.026561 3.925555 4.960455 7.509138 8.311913 8.494394 4.902075 4.081507 2.458608 2.501171 4.218570 3.844287 1.790005 0.000000 10.861438 2.093231 4.826201 3.393309 2.578827 4.580890 3.990238 1.109097 6.216938 2.161177 7.216909 6.898214 2.975556 3.140105 8.574142 8.303953 9.041717 4.256857 4.375440 4.829121 3.702217 3.727458 2.987890 2.292452 5.478325 4.807297 4.153015 4.641236 0.000000 10.613741 2.167553 4.627257 2.732247 2.844506 4.196884 4.266583 1.120173 6.007291 2.169414 6.900580 6.788195 3.457376 2.639111 8.257840 8.162927 8.804039 4.621431 4.048568 4.861797 2.977524 2.588495 2.724655 3.159557 4.815561 4.733018 4.772886 4.950886 1.785923 0.000000 4.954388 5.009202 2.746565 4.037372 5.122143 2.557212 4.081046 6.380478 2.198871 6.857090 1.092864 3.445694 6.709056 7.850078 2.151061 3.913986 3.409380 7.583233 8.615379 8.498253 4.408014 4.407051 5.445958 6.058854 2.073080 2.591908 4.225717 4.634369 7.096567 6.718647 0.000000 4.954458 5.066576 2.728445 5.035902 3.937751 4.196054 2.753245 6.330789 2.198097 7.571772 3.445244 1.093736 7.848693 8.705163 3.913833 2.149673 3.411052 9.164511 9.912707 10.121955 6.074484 5.035331 3.881985 4.443647 4.587196 4.738087 3.380221 1.994163 6.502848 6.493123 4.372460 0.000000 10.544967 2.661864 4.864233 3.357964 3.862898 4.032210 4.450728 2.737218 6.098905 2.166515 6.614913 7.160835 1.095748 3.426922 7.974931 8.429087 8.777794 2.187916 3.919438 3.450534 3.049145 4.332450 4.755180 3.954019 4.874433 3.557644 4.036027 5.452559 3.014661 3.794520 6.144269 7.169926 0.000000 12.557449 4.039351 6.619330 4.274643 5.104953 5.792930 6.436131 2.758993 7.984977 2.177979 8.635735 8.944362 3.436428 1.097579 10.018860 10.285553 10.759017 3.917765 2.178536 3.442382 3.864467 4.215217 5.095192 5.340746 6.212805 6.125956 6.769569 7.238813 3.313848 2.382349 8.214645 8.769141 4.331844 0.000000 2.935635 7.317062 4.658496 6.410141 7.147577 4.933881 5.879056 8.727081 3.465403 9.305245 2.175998 3.915003 9.150084 10.299040 1.094176 3.438073 2.174335 10.008978 11.075399 10.944693 6.850649 6.618856 7.352139 8.019334 4.409424 4.990058 6.022502 6.060561 9.372892 9.004468 2.469696 5.007969 8.521861 10.611402 0.000000 2.936553 7.354920 4.648465 7.082992 6.357207 5.945785 5.046445 8.692617 3.464988 9.839565 3.916288 2.173681 10.002144 10.964671 3.437628 1.094258 2.177626 11.237626 12.107547 12.236125 8.022385 7.064695 6.298612 6.882554 6.014605 6.357952 5.447082 4.390011 8.932575 8.847502 5.008195 2.469144 9.270675 11.052753 4.341872 0.000000 12.448670 5.002448 7.091300 5.320915 6.331996 5.984306 6.899277 4.730916 8.229795 3.448569 8.455143 9.424060 2.176274 3.916391 9.763604 10.610242 10.753613 1.096188 3.438436 2.180027 4.573919 6.212045 7.134312 6.435271 6.556681 5.368710 6.438208 7.933830 5.060477 5.587974 7.754007 9.559938 2.521727 5.013941 10.103773 11.525180 0.000000 14.188307 5.845661 8.386216 5.934376 7.149061 7.282456 8.313012 4.733972 9.704221 3.449961 10.110145 10.834121 3.919821 2.178582 11.489229 12.130599 12.417958 3.439632 1.095976 2.179674 5.147415 6.119477 7.353591 7.361070 7.598722 7.325695 8.421750 9.245300 5.235570 4.729419 9.475786 10.802797 5.015349 2.505022 11.915709 12.994202 4.346805 0.000000 14.147802 6.215336 8.585184 6.351402 7.632853 7.367052 8.505162 5.467036 9.813972 3.941708 10.040794 11.044009 3.445224 3.444032 11.385954 12.277891 12.423298 2.183549 2.181142 1.095879 5.437871 6.926585 8.166700 7.795179 7.749167 7.029128 8.298587 9.534901 5.901070 5.936942 9.286338 11.142003 4.359041 4.348344 11.699543 13.206345 2.514096 2.513706 0.000000 C17H19ClN2 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 0 267.64829999999984 AuxInfo=1/0/N:20,18,19,13,14,15,16,11,12,4,5,6,7,8,10,17,9,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3/rA:39ClNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s9;s9;s10;s10;s11;s12;s1s15s16;s13;s14;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1134539 0.0927389 0.0886337 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= 13203 NPrTT= 66179 LenC2= 10938 LenP2D= 34831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.49D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 228 228 228 228 228 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1227.33671564646 -1227.43007358326 -0.093357936803 -1227.60697049089 -0.176896907620 -1227.60750460270 -0.000534111819 -1227.61510864829 -0.007604045585 -1227.61565306694 -0.000544418648 -1227.61568764064 -0.000034573700 -1227.61569755116 -0.000009910527 -1227.61594366023 -0.000246109068 -1227.61594434826 -0.000000688032 -1227.61594413522 0.000000213043 -1227.61594470129 -0.000000566073 -1227.61594471867 -0.000000017376 -1227.61594471952 -0.000000000848 -1227.61594471974 -0.000000000224 -1227.61594471972 0.000000000023 -1227.61594472 16 1.222302718699e+03 -5.885292225463e+03 1.930531394331e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063857. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 5.01D+02 1.39D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.33D+02 2.01D+00. 117 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 8.09D-01 1.71D-01. 117 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.10D-03 4.76D-03. 78 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.51D-07 4.47D-05. 6 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.63D-11 3.83D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.71D-15 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 554 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.691 -9.565 180.583 -11.049 -5.961 133.308 476.955 -23.405 354.341 -30.365 -20.053 250.357 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3282.800S 2017-12-14T18:50:56.000+01:00 -100.69017 -14.01917 -14.00081 -9.95049 -9.94951 -9.93595 -9.93374 -9.93213 -9.93046 -9.92567 -9.91642 -9.91320 -9.91266 -9.90896 -9.90793 -9.90763 -9.90758 -9.90750 -9.90632 -9.90263 -9.16919 -6.99487 -6.98117 -6.98105 -0.87941 -0.84424 -0.79440 -0.77719 -0.74673 -0.70813 -0.70277 -0.68150 -0.67524 -0.67197 -0.63261 -0.59925 -0.59121 -0.55073 -0.54800 -0.54013 -0.52526 -0.50341 -0.48631 -0.46275 -0.43818 -0.43529 -0.43151 -0.42315 -0.41608 -0.40936 -0.40058 -0.39631 -0.39233 -0.38442 -0.38104 -0.37297 -0.36724 -0.35683 -0.34227 -0.33878 -0.33212 -0.32721 -0.32112 -0.31779 -0.31211 -0.30448 -0.29951 -0.29441 -0.28651 -0.25733 -0.23531 -0.23033 -0.22780 -0.22205 -0.17901 -0.16644 -0.04235 -0.04130 -0.03959 -0.02614 -0.00340 0.06850 0.07262 0.08621 0.08847 0.09261 0.09446 0.10136 0.10345 0.11398 0.11877 0.12503 0.12909 0.13301 0.13570 0.14001 0.14900 0.15266 0.15824 0.15912 0.16163 0.16803 0.17111 0.17579 0.17983 0.18422 0.19239 0.19958 0.20649 0.21051 0.21563 0.22386 0.22640 0.24171 0.25939 0.26297 0.27001 0.27212 0.28190 0.28451 0.29109 0.29484 0.30384 0.30810 0.31497 0.31852 0.32685 0.33383 0.34000 0.34129 0.34735 0.35171 0.35402 0.36408 0.36759 0.36895 0.37598 0.37959 0.38662 0.39034 0.39721 0.39825 0.40143 0.40841 0.41092 0.41696 0.42617 0.43005 0.43344 0.44180 0.44533 0.45961 0.46305 0.47220 0.48052 0.49091 0.50369 0.51012 0.51698 0.52671 0.53021 0.56865 0.59193 0.59964 0.61401 0.61513 0.62130 0.62450 0.63035 0.63925 0.66627 0.66926 0.69264 0.70249 0.71192 0.71997 0.74805 0.75805 0.79236 0.80416 0.81569 0.84127 0.86070 0.88863 0.89175 0.90157 0.90746 0.92054 0.94220 0.96011 0.96493 0.96881 0.97681 0.99270 1.00316 1.02374 1.03308 1.03594 1.04018 1.05554 1.06598 1.08072 1.10390 1.11974 1.13302 1.14821 1.15078 1.16321 1.17915 1.20455 1.23447 1.25456 1.26936 1.28472 1.33415 1.34808 1.37226 1.45713 1.48905 1.52778 1.55111 1.57693 5.88753 5.91835 5.92224 8.81697 22.28235 22.32903 22.50718 22.53471 22.53950 22.55482 22.56748 22.57094 22.60576 22.62991 22.63115 22.66305 22.66782 22.68780 22.69741 22.77441 22.77573 31.53195 31.56534 217.71836 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 Cl N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.079828 -0.091406 -0.174545 -0.373950 -0.353934 -0.406335 -0.383891 -0.487208 0.484857 0.447210 -0.361202 -0.366881 -0.376345 -0.448340 -0.221429 -0.222778 -0.118252 -0.228133 -0.220191 -0.244743 0.233017 0.193921 0.185842 0.209214 0.217083 0.214950 0.218462 0.203971 0.222689 0.194974 0.239069 0.222209 0.263460 0.232907 0.247809 0.248153 0.225622 0.225601 0.228373 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 Cl N N C C C C C C C C C C C C C C C C C -0.079828 -0.091406 -0.174545 0.052987 0.041121 0.025699 0.038542 -0.069545 0.484857 0.447210 -0.122134 -0.144672 -0.112885 -0.215433 0.026379 0.025375 -0.118252 -0.002511 0.005411 -0.016371 0.00000 1.65987234e+00 4.54774206e-01 -6.90007905e-02 3.11690521e+02 -9.56545030e+00 1.80582828e+02 -1.10486899e+01 -5.96147129e+00 1.33307987e+02 -14.5475 -6.9606 -0.0024 -0.0018 -0.0014 8.6216 21.2525 32.8169 36.7688 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2022 32.6835 36.6088 50.3636 63.5470 90.6920 125.6030 175.0772 186.1539 205.6045 247.2233 257.7122 274.6019 312.8446 330.6271 333.7127 393.2544 405.9534 412.2592 433.3426 438.9511 463.5810 480.1857 508.4754 561.8978 600.5269 618.1130 625.3667 644.6871 695.6290 704.9146 731.2780 741.2655 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