Gaussian 09 GINC-KIMIK2032 CBGUSER 000275931 EM64L-G09RevD.01 19-Mar-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 264.1940999999998 0 1 AuxInfo=1/0/N:8,14,15,21,12,13,19,20,9,10,17,18,5,7,16,6,11,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,20.1/rA:41OO1NNCCC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s6;s5;s7;s7;s2s3s4;s9;s10;s1;s12s13;s4;s16;s16;s17;s18;s19s20;s5;s6;s8;s8;s8;s3;s9;s10;s12;s13;s14;s14;s14;s15;s4;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16695.inp" -scrdir="/scratch/" chk=000275931.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 000275931 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 16 16 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 1 15.9949146 15.9949146 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 1.0078250 0 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 6 14 11 5 11 27 11 16 36 6 8 22 7 23 9 10 24 25 26 12 28 13 29 15 30 15 31 32 33 34 35 17 18 19 37 20 38 21 39 21 40 41 1.4495 1.4409 1.2193 1.4879 1.4157 1.0219 1.4227 1.43 1.0208 1.5621 1.5293 1.1282 1.5117 1.1136 1.4024 1.401 1.0945 1.0988 1.0986 1.3975 1.0881 1.3975 1.0901 1.399 1.0888 1.3984 1.0887 1.0938 1.0964 1.0947 1.0883 1.4119 1.4061 1.3954 1.0857 1.3945 1.0958 1.398 1.0895 1.3994 1.0902 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 11 11 11 16 3 3 3 6 6 8 1 1 1 5 5 7 6 6 9 5 5 5 24 24 25 7 7 12 7 7 13 2 2 3 9 9 15 10 10 15 1 1 1 32 32 33 12 12 13 4 4 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 11 27 27 16 36 36 6 8 22 8 22 22 5 7 23 7 23 23 9 10 10 24 25 26 25 26 26 12 28 28 13 29 29 3 4 4 15 30 30 15 31 31 32 33 34 33 34 34 13 35 35 17 18 18 19 37 37 20 38 38 21 39 39 21 40 40 20 41 41 114.1926 118.0108 113.6693 120.601 124.9505 118.9698 115.7209 110.8171 108.5415 108.7784 110.323 108.3346 110.0308 103.8709 111.2259 108.6625 111.9535 109.9453 110.925 119.4293 120.7385 119.8269 111.5128 110.9428 111.5223 107.5025 107.8742 107.2829 119.9146 120.3963 119.6862 120.0787 119.419 120.5023 122.2229 123.9037 113.7761 120.197 119.8516 119.9503 120.0819 119.9079 120.0083 110.2285 102.6048 110.7153 110.8651 111.199 110.9279 119.9007 120.0303 120.0678 116.9268 122.7104 120.3552 119.2832 120.974 119.7428 119.2593 120.4189 120.3216 120.6526 119.4643 119.883 120.8251 119.3278 119.8472 119.6245 120.2084 120.1671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 6 6 6 11 11 11 27 27 27 5 5 27 27 16 16 36 36 11 11 36 36 3 3 3 8 8 8 22 22 22 3 3 3 6 6 6 22 22 22 1 1 5 5 23 23 6 6 10 10 6 6 9 9 7 7 28 28 7 7 29 29 9 9 30 30 10 10 31 31 4 4 18 18 4 4 17 17 16 16 37 37 16 16 38 38 17 17 39 39 18 18 40 40 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 14 14 14 5 5 5 5 5 5 11 11 11 11 11 11 11 11 16 16 16 16 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 7 23 32 33 34 6 8 22 6 8 22 2 4 2 4 2 3 2 3 17 18 17 18 1 7 23 1 7 23 1 7 23 24 25 26 24 25 26 24 25 26 9 10 9 10 9 10 12 28 12 28 13 29 13 29 15 30 15 30 15 31 15 31 13 35 13 35 12 35 12 35 19 37 19 37 20 38 20 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 41 163.98 -75.4216 46.9618 -64.0525 177.8251 59.4086 101.787 -136.9188 -17.2076 -47.8375 73.4566 -166.8322 17.1923 -166.2644 164.6406 -18.8161 1.8361 -174.6405 174.6496 -1.827 175.0017 -6.0043 1.9794 -179.0266 49.609 -70.4977 165.7287 -70.6294 169.2639 45.4903 168.871 48.7643 -75.0093 171.3629 51.5619 -67.9679 -67.0397 173.1593 53.6296 52.4373 -67.3637 173.1065 156.516 -24.3242 -87.7723 91.3875 35.4497 -145.3904 179.1493 -0.2314 -0.0183 -179.399 -179.2474 0.7994 -0.0909 179.9559 0.1057 -179.5253 179.4908 -0.1402 0.113 179.5992 -179.9344 -0.4481 -0.0839 -179.6822 179.5468 -0.0516 -0.0256 179.5725 -179.5113 0.0868 178.8679 -1.162 -0.1513 179.8188 -178.8583 1.2953 0.1024 -179.7441 0.0901 -179.9766 -179.8804 0.0529 0.0084 -179.9651 179.855 -0.1185 0.0191 179.9415 -179.914 0.0085 -0.0693 -179.9918 179.9041 -0.0184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12237 LenP2D= 38661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.19D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00201 0.00329 0.00407 0.00536 0.00926 0.01118 0.01147 0.01321 0.01460 0.01481 0.01592 0.01843 0.01999 0.02053 0.02071 0.02093 0.02099 0.02105 0.02108 0.02112 0.02112 0.02115 0.02117 0.02121 0.02125 0.02134 0.02143 0.02264 0.03991 0.04563 0.05305 0.05461 0.05585 0.05709 0.06069 0.06383 0.08010 0.10074 0.10544 0.15585 0.15626 0.15944 0.15974 0.15996 0.15999 0.16000 0.16000 0.16001 0.16002 0.16005 0.16006 0.16009 0.16045 0.16064 0.16072 0.16197 0.16401 0.16707 0.17918 0.18231 0.20590 0.21750 0.21998 0.22004 0.22014 0.22073 0.23243 0.23478 0.23809 0.25073 0.25353 0.25533 0.26960 0.28815 0.29678 0.30803 0.31248 0.32414 0.33652 0.33763 0.33858 0.34102 0.34271 0.34343 0.34364 0.34592 0.34806 0.34871 0.34917 0.34957 0.34978 0.35019 0.35143 0.35245 0.35561 0.36635 0.38813 0.40824 0.41006 0.41441 0.41544 0.41720 0.41937 0.43359 0.44208 0.44446 0.44664 0.45346 0.45415 0.45804 0.45951 0.46217 0.46310 0.50191 0.58640 0.83928 RFO step: Lambda=-5.59935609D-09. 1 2 3 0.00214889 0.00000202 0.00000000 0.00000114 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.79186 2.76837 2.39955 2.77626 2.62868 1.93230 2.66296 2.68459 1.93159 2.94332 2.92301 2.08752 2.88457 2.10356 2.67782 2.67781 2.09060 2.08465 2.08679 2.66968 2.07477 2.66930 2.06968 2.67222 2.07071 2.67271 2.07107 2.09683 2.08159 2.09320 2.07063 2.68933 2.68694 2.66337 2.07603 2.66732 2.06226 2.67293 2.07102 2.67211 2.07151 2.06957 1.98217 2.11698 2.01470 2.14665 2.23436 2.04183 2.00698 1.89968 1.94938 1.86088 1.94489 1.90228 1.90435 1.83190 1.96614 1.90366 1.98531 1.87174 1.90112 2.08576 2.12097 2.07597 1.93316 1.91424 1.93126 1.88646 1.89431 1.90354 2.10692 2.08750 2.08876 2.10270 2.07937 2.10105 2.13867 2.16852 1.97600 2.09437 2.09342 2.09539 2.09866 2.09193 2.09259 1.93437 1.85230 1.94704 1.91035 1.90428 1.91480 2.08767 2.09746 2.09805 2.04615 2.15335 2.08369 2.10315 2.09057 2.08946 2.08273 2.07924 2.12122 2.10023 2.08453 2.09842 2.11980 2.07277 2.09062 2.07677 2.10187 2.10455 2.88882 -1.22528 0.88787 -1.04130 -3.11388 1.08443 2.49797 -1.63050 0.44833 -0.74622 1.40850 -2.79585 -0.01523 3.12711 -3.04632 0.09601 0.03811 -3.10424 -3.09781 0.04303 3.12551 -0.01504 -0.02166 3.12098 0.86465 -1.29222 2.88777 -1.29275 2.83357 0.73037 2.88782 0.73095 -1.37224 3.05462 0.97382 -1.12697 -1.09965 3.10273 1.00195 1.00175 -1.07905 3.10335 2.57835 -0.59667 -1.62284 1.48532 0.46376 -2.71127 3.09588 -0.04236 -0.01314 3.13180 -3.10105 0.05316 0.00729 -3.12169 0.00885 -3.13703 -3.13609 0.00121 0.00284 3.13961 3.13165 -0.01476 0.00144 3.14011 -3.13586 0.00281 -0.00724 3.13727 3.13918 0.00051 -3.13900 0.00081 0.00159 3.14140 3.13729 -0.00709 -0.00323 3.13557 0.00090 3.14140 -3.13892 0.00158 0.00247 -3.14112 -3.13626 0.00333 -0.00170 3.14086 3.14100 0.00037 0.00001 3.14063 -3.13957 0.00105 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00006 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00012 0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00006 0.00005 0.00006 0.00003 -0.00004 -0.00005 0.00006 -0.00001 0.00003 -0.00008 -0.00004 0.00005 -0.00003 0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00003 0.00008 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00065 -0.00072 -0.00065 -0.00025 -0.00025 -0.00025 0.00131 0.00134 0.00135 0.00048 0.00051 0.00052 0.00001 0.00006 0.00091 0.00095 0.00053 0.00048 0.00078 0.00073 0.00025 0.00034 0.00001 0.00011 0.00040 0.00042 0.00044 0.00035 0.00037 0.00039 0.00042 0.00044 0.00046 0.00001 0.00004 0.00003 -0.00001 0.00002 0.00001 -0.00007 -0.00004 -0.00005 0.00180 0.00181 0.00181 0.00182 0.00174 0.00175 -0.00002 -0.00003 -0.00004 -0.00004 0.00001 0.00009 0.00002 0.00010 0.00003 0.00003 0.00003 0.00004 0.00001 0.00004 -0.00007 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00005 -0.00004 0.00014 0.00010 0.00005 0.00001 -0.00014 -0.00026 -0.00004 -0.00016 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00012 0.00011 -0.00002 0.00003 -0.00001 0.00004 0.00003 -0.00002 0.00005 0.00000 2.79179 2.76838 2.39956 2.77627 2.62865 1.93230 2.66297 2.68458 1.93159 2.94330 2.92299 2.08753 2.88463 2.10356 2.67782 2.67779 2.09060 2.08464 2.08679 2.66966 2.07477 2.66932 2.06968 2.67222 2.07070 2.67269 2.07107 2.09682 2.08158 2.09320 2.07063 2.68934 2.68694 2.66337 2.07603 2.66732 2.06226 2.67292 2.07102 2.67211 2.07151 2.06956 1.98219 2.11686 2.01471 2.14669 2.23434 2.04184 2.00699 1.89962 1.94944 1.86095 1.94492 1.90224 1.90430 1.83196 1.96614 1.90368 1.98523 1.87170 1.90117 2.08573 2.12101 2.07598 1.93315 1.91421 1.93127 1.88646 1.89433 1.90356 2.10692 2.08751 2.08875 2.10270 2.07937 2.10105 2.13861 2.16849 1.97608 2.09438 2.09342 2.09538 2.09866 2.09193 2.09259 1.93435 1.85230 1.94706 1.91036 1.90428 1.91480 2.08767 2.09745 2.09806 2.04616 2.15334 2.08368 2.10315 2.09057 2.08946 2.08274 2.07924 2.12121 2.10024 2.08453 2.09842 2.11980 2.07276 2.09062 2.07676 2.10186 2.10456 2.88817 -1.22600 0.88722 -1.04155 -3.11413 1.08418 2.49928 -1.62916 0.44968 -0.74574 1.40902 -2.79533 -0.01522 3.12717 -3.04542 0.09697 0.03864 -3.10376 -3.09703 0.04375 3.12576 -0.01469 -0.02165 3.12108 0.86505 -1.29180 2.88821 -1.29240 2.83394 0.73077 2.88824 0.73139 -1.37178 3.05463 0.97386 -1.12693 -1.09967 3.10275 1.00196 1.00167 -1.07909 3.10330 2.58015 -0.59487 -1.62103 1.48714 0.46549 -2.70952 3.09586 -0.04239 -0.01318 3.13176 -3.10104 0.05325 0.00731 -3.12158 0.00888 -3.13700 -3.13606 0.00125 0.00284 3.13964 3.13158 -0.01481 0.00144 3.14010 -3.13587 0.00279 -0.00726 3.13727 3.13913 0.00047 -3.13886 0.00091 0.00164 3.14141 3.13716 -0.00735 -0.00327 3.13541 0.00088 3.14137 -3.13889 0.00159 0.00247 -3.14114 -3.13614 0.00344 -0.00172 3.14089 3.14099 0.00042 0.00004 3.14061 -3.13952 0.00105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.010296 0.002149 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.915307e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 6 14 11 5 11 27 11 16 36 6 8 22 7 23 9 10 24 25 26 12 28 13 29 15 30 15 31 32 33 34 35 17 18 19 37 20 38 21 39 21 40 41 1.4774 1.465 1.2698 1.4691 1.391 1.0225 1.4092 1.4206 1.0222 1.5575 1.5468 1.1047 1.5264 1.1132 1.417 1.417 1.1063 1.1031 1.1043 1.4127 1.0979 1.4125 1.0952 1.4141 1.0958 1.4143 1.096 1.1096 1.1015 1.1077 1.0957 1.4231 1.4219 1.4094 1.0986 1.4115 1.0913 1.4145 1.0959 1.414 1.0962 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 5 11 11 11 16 3 3 3 6 6 8 1 1 1 5 5 7 6 6 9 5 5 5 24 24 25 7 7 12 7 7 13 2 2 3 9 9 15 10 10 15 1 1 1 32 32 33 12 12 13 4 4 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 11 27 27 16 36 36 6 8 22 8 22 22 5 7 23 7 23 23 9 10 10 24 25 26 25 26 26 12 28 28 13 29 29 3 4 4 15 30 30 15 31 31 32 33 34 33 34 34 13 35 35 17 18 18 19 37 37 20 38 38 21 39 39 21 40 40 20 41 41 113.57 121.2943 115.434 122.9941 128.0196 116.9883 114.9915 108.8439 111.6914 106.6207 111.4341 108.9926 109.1114 104.9599 112.6518 109.0717 113.7499 107.2426 108.9263 119.5054 121.5228 118.9446 110.7621 109.6778 110.6533 108.0864 108.5359 109.0651 120.7178 119.6048 119.6771 120.4756 119.1394 120.3811 122.5365 124.2469 113.2166 119.9986 119.9439 120.0571 120.2444 119.8585 119.8964 110.8311 106.1289 111.5573 109.4552 109.1072 109.71 119.6147 120.1755 120.2096 117.2356 123.3777 119.3867 120.5016 119.7811 119.7173 119.3315 119.1315 121.5368 120.3344 119.4348 120.2307 121.4556 118.7607 119.7835 118.9899 120.4281 120.5819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 6 6 6 11 11 11 27 27 27 5 5 27 27 16 16 36 36 11 11 36 36 3 3 3 8 8 8 22 22 22 3 3 3 6 6 6 22 22 22 1 1 5 5 23 23 6 6 10 10 6 6 9 9 7 7 28 28 7 7 29 29 9 9 30 30 10 10 31 31 4 4 18 18 4 4 17 17 16 16 37 37 16 16 38 38 17 17 39 39 18 18 40 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 14 14 14 5 5 5 5 5 5 11 11 11 11 11 11 11 11 16 16 16 16 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 7 23 32 33 34 6 8 22 6 8 22 2 4 2 4 2 3 2 3 17 18 17 18 1 7 23 1 7 23 1 7 23 24 25 26 24 25 26 24 25 26 9 10 9 10 9 10 12 28 12 28 13 29 13 29 15 30 15 30 15 31 15 31 13 35 13 35 12 35 12 35 19 37 19 37 20 38 20 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 165.5174 -70.2035 50.8711 -59.6621 -178.4124 62.1334 143.1229 -93.4205 25.6876 -42.7552 80.7013 -160.1905 -0.8725 179.1701 -174.5416 5.5011 2.1836 -177.8599 -177.4913 2.4652 179.0786 -0.8615 -1.2409 178.819 49.5409 -74.0385 165.4573 -74.069 162.3515 41.8473 165.4599 41.8804 -78.6238 175.0167 55.7958 -64.5704 -63.0055 177.7736 57.4074 57.3958 -61.8252 177.8086 147.7288 -34.1869 -92.9816 85.1026 26.5713 -155.3444 177.381 -2.4271 -0.7529 179.439 -177.6772 3.0459 0.4176 -178.8594 0.5071 -179.7386 -179.685 0.0694 0.1625 179.8862 179.4305 -0.8458 0.0823 179.9151 -179.6717 0.1611 -0.4147 179.7525 179.8617 0.0289 -179.8515 0.0465 0.0911 179.9892 179.7536 -0.4064 -0.1853 179.6546 0.0515 179.9888 -179.8466 0.0907 0.1414 -179.973 -179.6945 0.1911 -0.0973 179.9582 179.966 0.0214 0.0003 179.9447 -179.8841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:8,14,15,21,12,13,19,20,9,10,17,18,5,7,16,6,11,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,20.1/rA:41OO1NNCCC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s6;s5;s7;s7;s2s3s4;s9;s10;s1;s12s13;s4;s16;s16;s17;s18;s19s20;s5;s6;s8;s8;s8;s3;s9;s10;s12;s13;s14;s14;s14;s15;s4;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.562109 0.000000 2.706204 2.309074 0.000000 4.545860 2.333673 2.377406 0.000000 2.372098 2.800655 1.487858 3.737414 0.000000 1.449542 3.779216 2.511109 4.488512 1.562058 0.000000 2.443966 3.590674 3.106786 4.388353 2.547693 1.511669 0.000000 2.941968 3.995731 2.449364 4.777274 1.529250 2.537308 3.878121 0.000000 3.711325 3.993325 4.145553 5.312611 3.347861 2.517008 1.402440 4.602500 0.000000 2.808395 3.805935 3.354043 3.935212 3.396973 2.532385 1.401017 4.783894 2.425745 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6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13230 0.85947 0.93447 0.91303 1.14014 1.28627 1.01598 0.33859 0.45724 0.23005 1.13240 0.85929 0.96681 0.83765 1.26170 1.10384 1.06295 0.42709 0.37150 0.23126 1.15921 0.83108 0.82226 0.75389 0.95610 1.14816 0.98975 0.16650 0.42718 0.17454 1.15911 0.83116 0.81593 0.76162 0.99418 1.13206 0.99489 0.21848 0.40837 0.19978 1.17438 0.81403 0.73173 0.57975 0.79065 0.89249 0.89474 0.00366 0.05201 0.15838 1.17443 0.81390 0.73799 0.64669 0.93359 0.89347 0.73264 0.15759 0.07331 0.01952 1.17435 0.81385 0.75581 0.38526 0.81210 0.89523 0.90174 0.05594 -0.13180 -0.13841 1.17421 0.81427 0.72622 0.68710 0.92285 0.87211 0.93053 0.22519 0.15222 0.22910 1.17434 0.81402 0.75090 0.54260 0.81591 0.91722 0.90101 0.24656 0.09756 0.17486 1.17434 0.81399 0.75157 0.53226 0.80305 0.92263 0.90941 0.18920 0.07021 0.21440 1.17444 0.81428 0.79267 0.12679 0.85127 0.80129 0.85752 0.09243 0.11770 0.07837 1.17439 0.81412 0.75642 0.50913 0.80024 0.91657 0.90405 0.17111 0.04794 0.12741 1.17438 0.81411 0.75541 0.51717 0.80447 0.91632 0.90172 0.21971 0.02766 0.10922 1.17432 0.81426 0.75157 0.66007 0.80080 0.95799 0.89454 0.10723 0.18555 0.16811 1.17439 0.81414 0.75571 0.52494 0.80244 0.93206 0.88663 0.17890 0.14889 0.02388 1.17441 0.81407 0.76858 0.29518 0.81296 0.81950 0.93902 -0.06505 0.10056 -0.13858 1.17430 0.81412 0.74699 0.52915 0.90454 0.84271 0.90024 0.13504 0.24837 0.17144 1.17432 0.81408 0.75118 0.54058 0.92558 0.80555 0.91236 0.07955 0.16554 0.16392 1.17439 0.81414 0.75689 0.49785 0.90218 0.80585 0.91239 0.07332 0.15660 0.10606 1.17439 0.81409 0.75571 0.52333 0.89991 0.80601 0.91278 0.01151 0.21160 0.12220 1.17436 0.81417 0.75291 0.51100 0.91549 0.82128 0.89333 0.16425 0.20496 0.01370 0.50054 0.22316 0.51394 0.29172 0.51543 0.27652 0.51079 0.24579 0.51124 0.25636 0.49247 0.21205 0.52039 0.24426 0.51667 0.22878 0.51964 0.25287 0.51960 0.25055 0.51890 0.27139 0.51663 0.25631 0.51683 0.25215 0.51939 0.24911 0.49914 0.21412 0.52124 0.25535 0.50283 0.18701 0.51976 0.25579 0.51907 0.25403 0.52035 0.25107 3.0881 0.3633 -2.8724 4.2331 -113.2740 -120.8655 -116.0928 4.8519 5.7122 -6.6033 3.4701 -4.1214 0.6513 4.8519 5.7122 -6.6033 3.7544 -32.9950 -11.3393 -1.7479 -4.2516 -5.8229 0.7155 -1.9981 7.1945 8.2866 -6240.9466 -2091.9008 -947.0640 88.8150 -78.2282 -189.1864 29.6189 -98.7001 13.3936 -1515.3373 -1134.5912 -492.9693 -48.0620 -20.6917 -59.1151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:8,14,15,21,12,13,19,20,9,10,17,18,5,7,16,6,11,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,20.1/rA:41OO1NNCCC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s6;s5;s7;s7;s2s3s4;s9;s10;s1;s12s13;s4;s16;s16;s17;s18;s19s20;s5;s6;s8;s8;s8;s3;s9;s10;s12;s13;s14;s14;s14;s15;s4;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.902433 0.000000 2.686920 2.333951 0.000000 4.747342 2.368987 2.338000 0.000000 2.407620 2.843167 1.469133 3.721124 0.000000 1.477390 4.196793 2.462202 4.717102 1.557540 0.000000 2.499957 4.488474 3.134097 4.988981 2.582834 1.526449 0.000000 3.041870 3.576036 2.496143 4.522892 1.546791 2.565010 3.918335 0.000000 3.745138 5.118316 4.262178 6.056650 3.445015 2.543357 1.417039 4.641269 0.000000 2.939052 4.732911 3.339678 4.654471 3.402401 2.569024 1.417039 4.849209 2.441228 0.000000 4.064927 1.269786 1.391038 1.409179 2.493268 3.694677 4.074096 3.364342 5.015299 4.105560 0.000000 4.912517 5.858429 5.264058 6.715983 4.672773 3.849446 2.459469 5.972444 1.412731 2.824632 5.814750 0.000000 4.325673 5.528316 4.549691 5.486283 4.641947 3.864513 2.456333 6.136086 2.819335 1.412534 5.053014 2.444710 0.000000 1.464960 6.326291 4.136488 6.108994 3.749301 2.461641 3.087764 4.241763 4.107135 3.452475 5.499535 5.155994 4.645644 0.000000 5.149444 6.044103 5.386111 6.467724 5.168786 4.369242 2.843605 6.616894 2.448070 2.451153 5.833327 1.414077 1.414338 5.383668 0.000000 6.165903 2.999859 3.710741 1.420623 5.015551 6.082319 6.241900 5.741866 7.204711 5.820350 2.543626 7.720280 6.449706 7.515882 7.379668 0.000000 6.915192 4.401415 4.736681 2.427751 6.146380 7.066802 7.195536 6.853033 8.256405 6.571990 3.779622 8.707616 7.131857 8.163299 8.196021 1.423133 0.000000 7.064543 2.913614 4.436555 2.502484 5.505021 6.723989 6.829771 6.164997 7.582346 6.559221 3.071846 8.032164 7.077893 8.465693 7.799246 1.421865 2.456192 0.000000 8.316318 5.396408 6.066522 3.730197 7.435378 8.412749 8.483240 8.105919 9.470479 7.834267 4.992664 9.831173 8.268506 9.568216 9.272973 2.459225 1.409393 2.836305 0.000000 8.437596 4.273965 5.832729 3.771117 6.915508 8.126823 8.175721 7.534487 8.892067 7.821536 4.478855 9.241745 8.220655 9.823786 8.925672 2.445453 2.811649 1.411486 2.436969 0.000000 9.004851 5.355994 6.539422 4.265067 7.778296 8.891376 8.928880 8.414817 9.766024 8.401311 5.286426 10.083470 8.771298 10.332528 9.615223 2.846090 2.449633 2.464709 1.414452 1.414021 0.000000 3.361145 2.424531 2.075345 3.932026 1.104667 2.183145 2.698166 2.175253 3.170257 3.590425 2.560075 4.277965 4.600042 4.605609 4.888104 5.057753 6.321406 5.283618 7.512552 6.666581 7.672089 0.000000 2.120502 4.907618 3.391779 5.704912 2.166311 1.113157 2.161348 2.634148 2.644075 3.433392 4.582182 4.044086 4.597489 2.648909 4.845133 7.054267 8.091387 7.603466 9.426372 9.012352 9.847968 2.613859 0.000000 3.558182 4.289600 3.450700 5.533838 2.197651 2.846278 4.142736 1.106298 4.568439 5.295619 4.286383 5.935835 6.512940 4.516354 6.787660 6.724127 7.890605 7.030339 9.121125 8.391162 9.353487 2.507768 2.471719 0.000000 3.975870 3.164523 2.721402 4.273133 2.181433 3.518219 4.738321 1.103147 5.429930 5.560337 3.154263 6.686430 6.794351 5.259641 7.287485 5.316261 6.472086 5.584344 7.628237 6.893073 7.821673 2.518465 3.684404 1.788459 0.000000 2.717891 4.340017 2.804762 4.779792 2.194752 2.798762 4.288323 1.104283 5.189215 5.096091 3.854367 6.543740 6.469667 3.795613 7.095596 6.054922 7.001384 6.671883 8.301035 8.024090 8.763870 3.097316 2.878034 1.794455 1.797831 0.000000 2.253874 3.260428 1.022530 2.543313 2.119965 2.615578 3.344151 2.939363 4.651851 3.323108 2.128302 5.642869 4.607891 3.633976 5.627756 3.958971 4.722927 4.937568 6.116349 6.278316 6.793059 2.959681 3.595070 3.931092 3.295075 2.860483 0.000000 4.064736 5.373034 4.640221 6.604674 3.527148 2.737289 2.179589 4.429256 1.097923 3.437075 5.419608 2.176499 3.917242 4.397176 3.440843 7.766135 8.905232 8.048116 10.119510 9.378632 10.342980 3.172959 2.407658 4.101607 5.230169 5.046108 5.113378 0.000000 2.622022 4.706647 3.008477 4.116890 3.448617 2.770580 2.172313 4.804017 3.431327 1.095225 3.825903 3.919791 2.181651 3.231421 3.445346 5.321054 5.912777 6.255452 7.222056 7.500581 7.938153 3.886797 3.776124 5.432978 5.465316 4.867545 2.698278 4.338515 0.000000 5.866164 6.575528 6.198015 7.648387 5.485116 4.719869 3.449681 6.681535 2.177596 3.920394 6.684342 1.095771 3.439323 6.044519 2.180024 8.596114 9.633229 8.784466 10.708164 9.956644 10.866008 4.967536 4.731521 6.501836 7.370013 7.321861 6.647678 2.503286 5.015535 0.000000 4.979932 6.045358 5.095108 5.640745 5.439460 4.743550 3.447031 6.941560 3.915294 2.176659 5.473690 3.438379 1.095962 5.260938 2.178690 6.470917 6.958013 7.177087 8.022492 8.210035 8.605551 5.455612 5.559789 7.420759 7.544469 7.205811 5.034323 5.013199 2.512125 4.346029 0.000000 2.129181 6.796724 4.727640 6.872047 4.027837 2.737618 3.523902 4.235837 4.262181 4.212014 6.106860 5.404828 5.360459 1.109593 5.877816 8.291396 9.032092 9.149808 10.436492 10.536244 11.132528 4.824371 2.449047 4.250979 5.314309 3.788205 4.366837 4.283430 4.181026 6.157520 6.091390 0.000000 2.063016 6.886480 4.586419 6.333936 4.453559 3.375776 4.045732 4.804800 5.156639 4.166077 5.927149 6.147522 5.337777 1.101528 6.227935 7.714096 8.198092 8.786342 9.600686 10.102041 10.482148 5.412527 3.645346 5.199392 5.744900 4.150897 3.878940 5.491325 3.691947 7.069723 5.786823 1.805200 0.000000 2.136708 6.630563 4.554040 6.405590 4.214605 2.766922 2.801596 4.988459 3.700562 2.941441 5.832554 4.517282 3.912337 1.107676 4.609226 7.771884 8.395194 8.709289 9.776858 10.044350 10.539118 4.905796 3.024190 5.228455 6.001001 4.708876 4.108427 4.166278 2.882161 5.407075 4.494530 1.806318 1.806464 0.000000 6.216464 6.865628 6.380181 7.256076 6.224830 5.464861 3.939334 7.684196 3.441986 3.444389 6.711107 2.181261 2.181862 6.387857 1.095731 8.044533 8.797093 8.400655 9.780792 9.427594 10.080876 5.882245 5.919575 7.843750 8.320028 8.183713 6.623574 4.346414 4.351869 2.513678 2.511939 6.885239 7.193957 5.543899 0.000000 4.392964 3.246139 2.449576 1.022153 3.918657 4.665381 4.967745 4.717954 6.182836 4.477922 2.082765 6.857721 5.371299 5.653401 6.508351 2.071216 2.526704 3.377776 3.933357 4.516637 4.754615 4.358647 5.701909 5.773403 4.628175 4.757716 2.222845 6.800576 3.734712 7.860819 5.429430 6.506786 5.730951 5.953591 7.312015 0.000000 6.559950 4.912412 4.716082 2.637175 6.180234 6.928069 7.088309 6.890204 8.262830 6.364968 4.043996 8.743312 6.977454 7.702122 8.164322 2.187527 1.098586 3.452079 2.174481 3.910229 3.442424 6.523336 7.979635 7.964114 6.635114 6.881462 4.466492 8.960547 5.566041 9.731405 6.733622 8.627747 7.612012 7.934394 8.790029 2.285014 0.000000 6.825681 2.187094 4.155103 2.744615 4.984951 6.283835 6.403556 5.613687 7.014465 6.329285 2.771887 7.499617 6.867169 8.250075 7.432182 2.173340 3.441023 1.091301 3.927530 2.189654 3.458799 4.595217 7.068738 6.370925 4.999042 6.266880 4.849248 7.375282 6.182016 8.175009 7.117241 8.835122 8.687567 8.502384 8.062333 3.746715 4.348135 0.000000 8.986727 6.431258 6.901913 4.596262 8.315341 9.210325 9.269888 8.978489 10.310947 8.523548 5.929635 10.642285 8.922803 10.166762 9.995023 3.447578 2.169241 3.932203 1.095937 3.435036 2.182362 8.466620 10.247918 10.022060 8.535239 9.084067 6.829919 11.005835 7.834118 11.547496 8.574090 11.080530 10.103351 10.360448 10.466800 4.612799 2.492565 5.023386 0.000000 9.192226 4.696828 6.538600 4.660102 7.479059 8.746829 8.769152 8.048721 9.353321 8.507912 5.151787 9.659845 8.848240 10.598593 9.419015 3.433361 3.907830 2.163998 3.432360 1.096198 2.177383 7.098118 9.567204 8.818425 7.342248 8.635420 7.092849 9.771784 8.292781 10.283854 8.889047 11.254007 10.946340 10.813001 9.876148 5.487717 5.006413 2.509917 4.345126 0.000000 10.098519 6.368801 7.631060 5.360121 8.854808 9.977541 9.986002 9.469500 10.789006 9.435253 6.365457 11.052930 9.739138 11.420627 10.553735 3.941253 3.443283 3.455605 2.183834 2.185086 1.095168 8.715774 10.929649 10.394710 8.839851 9.826533 7.886119 11.367873 8.982833 11.805247 9.526976 12.226555 11.558085 11.614515 10.960648 5.829129 4.347646 4.364485 2.520894 2.515733 0.000000 0.4946007 0.1461183 0.1328072 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= 238 239 240 240 240 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 11860 LenP2D= 37228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.83D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 238 239 239 239 239 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -918.149718692534 -918.136515935606 0.013202756928 -918.425367798813 -0.288851863207 -918.369365347248 0.056002451565 -918.526225978038 -0.156860630790 -918.554987600099 -0.028761622062 -918.555875770744 -0.000888170644 -918.556017787353 -0.000142016610 -918.556027299586 -0.000009512232 -918.556181855159 -0.000154555573 -918.556182227506 -0.000000372348 -918.556182525089 -0.000000297583 -918.556182715987 -0.000000190897 -918.556182750365 -0.000000034378 -918.556182750705 -0.000000000340 -918.556182750835 -0.000000000131 -918.556182750844 -0.000000000009 -918.556182751 17 9.146908803979e+02 -5.424142630762e+03 1.949136313897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21495519e+00 1.42942173e-01 -1.13009502e+00 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 8 8 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 1 -0.009010298 0.010256603 -0.002479996 -0.004195221 -0.024568048 0.058957005 0.000853703 -0.015694903 0.007777474 0.001078640 -0.000612050 0.009251734 -0.003348688 0.003687416 0.009873545 -0.007596248 0.002313791 0.001855824 0.007667117 0.006292021 0.002098812 0.000156816 0.007149414 0.001760513 0.001638957 0.000327347 0.002539536 -0.003174050 0.003407720 -0.006046384 0.004865809 0.029768845 -0.060979226 0.002320191 -0.004691062 0.009113238 -0.005042072 -0.003606009 -0.006728531 -0.006509378 0.004323063 -0.007914050 -0.003049489 -0.010009572 0.000377052 0.017717856 0.009840677 -0.007910475 0.001127108 -0.000256248 0.001713616 0.008676951 -0.002724823 0.014300617 -0.006672020 0.001222293 -0.009182190 -0.004855643 -0.004170283 0.004954484 -0.009705206 -0.005570124 0.002491150 -0.001240621 0.005382773 -0.015226602 -0.002333582 -0.000069216 0.004362966 0.006262440 -0.000750381 0.004805648 -0.003333482 0.000067286 0.001819293 0.001425191 -0.000306318 -0.004373599 0.000121334 0.000812702 -0.002164665 0.003722890 0.003123383 0.004060827 0.000098688 0.001872363 -0.002749726 0.001245870 -0.002892094 0.003813749 -0.002577719 -0.002086850 -0.003539357 0.010155728 0.001437768 0.001854231 0.006899901 -0.001816448 -0.006022031 0.003947797 -0.007867582 -0.002007789 -0.001191485 -0.004996882 0.000263361 0.001720510 0.000415993 0.000071745 0.003138887 0.004111343 -0.006130099 -0.001780324 0.001083179 -0.004630523 -0.002903962 0.000276326 -0.003461209 -0.000659202 -0.001812689 0.003309166 -0.005663694 -0.002670724 0.000120868 0.060979226 0.009962077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -918.568107835437 -918.569303718830 -0.001195883393 -918.569306068500 -0.000002349670 -918.569306956254 -0.000000887755 -918.569372651523 -0.000065695269 -918.569372629620 0.000000021903 -918.569372828494 -0.000000198874 -918.569373141340 -0.000000312847 -918.569373163094 -0.000000021754 -918.569373163865 -0.000000000771 -918.569373163895 -0.000000000030 -918.569373163906 -0.000000000011 -918.569373164 12 9.139052309845e+02 -5.307192719817e+03 1.890961617230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.777686 -18.721415 -14.032547 -14.014423 -10.021832 -9.963756 -9.947153 -9.945153 -9.942222 -9.917811 -9.910855 -9.910539 -9.909990 -9.909567 -9.908062 -9.900752 -9.900139 -9.895321 -9.892080 -9.886804 -9.882599 -0.952766 -0.944608 -0.858259 -0.835588 -0.781158 -0.759517 -0.719207 -0.683781 -0.678087 -0.666799 -0.660161 -0.640142 -0.597306 -0.583392 -0.553229 -0.549615 -0.540294 -0.527829 -0.520528 -0.496477 -0.474969 -0.468413 -0.449276 -0.431160 -0.423620 -0.418594 -0.405447 -0.396550 -0.391869 -0.389687 -0.385141 -0.377785 -0.376906 -0.376038 -0.365487 -0.359654 -0.345461 -0.343086 -0.333958 -0.321989 -0.318119 -0.311072 -0.309514 -0.303157 -0.302121 -0.293432 -0.279030 -0.261113 -0.231138 -0.228216 -0.220489 -0.216689 -0.208433 -0.203207 -0.180221 -0.044504 -0.042237 -0.028456 -0.026735 0.024666 0.030317 0.049225 0.081876 0.089697 0.090766 0.095697 0.103298 0.111423 0.114963 0.119361 0.126302 0.126796 0.131119 0.136455 0.140802 0.145385 0.148853 0.153738 0.155341 0.158168 0.168301 0.173643 0.177855 0.184940 0.186946 0.190965 0.197811 0.204436 0.212762 0.220139 0.223882 0.226406 0.232213 0.244529 0.246205 0.249559 0.260043 0.271236 0.274973 0.279570 0.286351 0.289709 0.295260 0.297448 0.303848 0.307397 0.318082 0.327330 0.331600 0.334689 0.339853 0.345275 0.352746 0.354835 0.359068 0.366836 0.371185 0.377239 0.381487 0.387094 0.392432 0.395832 0.398093 0.405265 0.408878 0.412018 0.418489 0.428503 0.432883 0.438269 0.440897 0.446878 0.456792 0.458939 0.474766 0.479617 0.486505 0.490488 0.505205 0.513688 0.523840 0.548250 0.562123 0.577579 0.584518 0.600605 0.605464 0.611520 0.618794 0.630269 0.634691 0.648564 0.656951 0.665884 0.670753 0.699019 0.714324 0.716525 0.724890 0.749690 0.771938 0.797948 0.814759 0.832060 0.843102 0.860969 0.880761 0.893106 0.906859 0.909937 0.916520 0.917783 0.924775 0.936568 0.953711 0.969176 0.989301 1.016616 1.017832 1.029689 1.030506 1.046976 1.074725 1.079890 1.094442 1.095307 1.108042 1.111166 1.120421 1.125480 1.144290 1.160997 1.170524 1.196207 1.215863 1.241823 1.258120 1.294272 1.318127 1.352858 1.371934 1.389564 1.435780 1.473317 1.520633 1.543266 1.731436 1.740404 22.297040 22.319257 22.413718 22.506527 22.521878 22.553791 22.556119 22.567610 22.583814 22.637285 22.642994 22.658428 22.668954 22.684863 22.688868 22.779149 22.780435 31.490506 31.536877 41.537256 41.569483 29.118161 29.117735 22.045020 22.045277 15.959842 15.958215 15.957449 15.958552 15.958753 15.954417 15.954998 15.955658 15.955815 15.956289 15.954630 15.954965 15.956307 15.955922 15.956270 15.954585 15.956253 2.308600 2.464892 2.196113 1.941891 1.510427 1.544944 1.609474 1.588439 1.605838 1.603586 1.696419 1.562515 1.561836 1.656853 1.420181 1.457033 1.547446 1.508347 1.531111 1.551686 1.229806 1.115859 1.428307 1.308900 1.339379 1.382192 1.230741 1.270820 1.267995 1.410226 1.461936 1.274949 1.249541 1.185731 1.263657 1.205843 1.606688 1.828901 1.164560 1.129848 1.161113 1.425749 1.436575 1.372301 1.288254 1.382326 2.001522 1.444866 1.237787 1.480881 1.854500 1.150890 2.089360 2.270169 1.547703 1.466685 1.377487 1.440235 1.584509 2.140444 1.685005 1.508665 1.581977 1.262614 1.296873 1.312521 1.353801 1.332159 1.725910 1.396619 1.332944 1.460183 1.295183 1.280699 1.157010 1.316149 1.237498 1.221666 1.327317 1.372233 1.338176 1.254877 1.459818 1.597872 1.418136 1.305644 1.650451 1.678431 1.198597 1.514463 1.509197 1.239084 1.077659 1.338773 1.341818 1.430988 1.213147 1.286823 1.536419 1.290613 1.365719 1.378281 1.461663 1.684941 1.349332 1.482187 2.034396 1.697117 1.858580 1.543626 1.352805 1.694225 2.162459 1.768727 1.905600 1.688846 1.739575 1.701894 1.749001 1.823451 1.646495 2.169753 1.742944 1.614884 1.676460 2.047357 1.875168 2.341320 1.802024 1.975959 1.858081 2.338873 1.888572 1.983954 1.864467 1.907029 1.837529 2.056939 2.069138 2.633229 2.517017 1.889265 1.924893 2.273039 2.201570 2.203441 2.102526 2.470018 2.821042 2.777399 2.317863 2.108770 2.109463 1.998804 2.174789 2.370215 2.688404 2.959990 2.694162 2.412617 2.627265 2.576276 2.534387 2.965686 2.617476 2.746827 2.910221 2.963056 2.881042 2.800077 2.916561 2.962931 2.875178 2.793489 2.896126 2.921679 2.926131 2.937805 2.811432 2.859203 2.978854 2.888205 2.770246 2.710245 2.730285 2.678429 2.609115 2.698936 2.716419 2.694618 2.713267 2.552678 2.689036 2.653580 2.713450 2.876815 2.817153 2.785702 3.018800 2.929303 3.062880 3.087864 3.473373 3.116326 3.194824 3.667931 5.148214 5.110557 57.409547 57.408587 57.394366 57.405121 57.399660 57.406103 57.408248 57.406202 57.406888 57.402562 57.392152 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13236 0.85943 0.93780 0.92350 1.09343 1.30469 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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 O O 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 H -0.315411 -0.300917 -0.443026 -0.494495 -0.048393 -0.198172 0.476370 -0.706083 -0.435360 -0.366123 0.290045 -0.218555 -0.228937 -0.508528 -0.239903 0.477292 -0.454606 -0.344861 -0.198546 -0.215354 -0.263136 0.271823 0.185980 0.203696 0.246951 0.226599 0.310312 0.229626 0.238802 0.226636 0.225417 0.207194 0.229454 0.229223 0.229672 0.285769 0.211901 0.308457 0.221625 0.222438 0.225124 0.00000 1.53064237e+00 -1.74349766e-02 -1.31138108e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8905 -0.0443 -3.3332 5.1233 -112.0393 -122.7030 -116.6054 3.6478 6.1538 -2.9708 5.0766 -5.5871 0.5105 3.6478 6.1538 -2.9708 -10.2575 -46.4039 -18.0187 30.9860 -0.9252 9.9470 -1.2176 -3.3023 5.1482 -5.5403 -7843.4489 -1963.9731 -995.8817 633.5395 -97.0135 346.5583 24.7686 -91.4108 0.3544 -1831.6220 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AuxInfo=1/0/N:8,14,15,21,12,13,19,20,9,10,17,18,5,7,16,6,11,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,20.1/rA:41OO1NNCCC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s6;s5;s7;s7;s2s3s4;s9;s10;s1;s12s13;s4;s16;s16;s17;s18;s19s20;s5;s6;s8;s8;s8;s3;s9;s10;s12;s13;s14;s14;s14;s15;s4;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000275931 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:8,14,15,21,12,13,19,20,9,10,17,18,5,7,16,6,11,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,20.1/rA:41OO1NNCCC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s6;s5;s7;s7;s2s3s4;s9;s10;s1;s12s13;s4;s16;s16;s17;s18;s19s20;s5;s6;s8;s8;s8;s3;s9;s10;s12;s13;s14;s14;s14;s15;s4;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17772.inp" -scrdir="/scratch/" chk=000275931-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 000275931 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 16 16 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 1 15.9949146 15.9949146 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 1.0078250 0 0 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 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 (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| 0.000178 0.000045 0.094591 0.027026 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.150820e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1583.7564947457 250 584 250 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 41 41 41 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 0 264.1940999999998 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8.412748 8.483240 8.105919 9.470479 7.834267 4.992664 9.831173 8.268506 9.568216 9.272974 2.459225 1.409393 2.836306 0.000000 8.437595 4.273964 5.832728 3.771116 6.915507 8.126822 8.175720 7.534487 8.892066 7.821535 4.478855 9.241745 8.220654 9.823785 8.925672 2.445452 2.811649 1.411485 2.436969 0.000000 9.004852 5.355994 6.539422 4.265067 7.778296 8.891376 8.928880 8.414817 9.766024 8.401311 5.286427 10.083471 8.771297 10.332528 9.615223 2.846091 2.449633 2.464710 1.414452 1.414022 0.000000 3.361145 2.424530 2.075345 3.932025 1.104667 2.183145 2.698166 2.175253 3.170257 3.590425 2.560074 4.277965 4.600042 4.605609 4.888104 5.057752 6.321406 5.283617 7.512552 6.666580 7.672088 0.000000 2.120502 4.907619 3.391779 5.704912 2.166311 1.113157 2.161348 2.634149 2.644074 3.433392 4.582182 4.044085 4.597489 2.648909 4.845133 7.054267 8.091386 7.603466 9.426372 9.012352 9.847968 2.613860 0.000000 3.558182 4.289600 3.450701 5.533837 2.197651 2.846278 4.142736 1.106298 4.568439 5.295619 4.286382 5.935835 6.512941 4.516355 6.787661 6.724127 7.890605 7.030339 9.121125 8.391162 9.353487 2.507769 2.471720 0.000000 3.975869 3.164523 2.721402 4.273133 2.181432 3.518219 4.738321 1.103147 5.429929 5.560336 3.154263 6.686430 6.794350 5.259641 7.287485 5.316261 6.472086 5.584344 7.628238 6.893073 7.821674 2.518465 3.684404 1.788458 0.000000 2.717890 4.340017 2.804762 4.779792 2.194751 2.798761 4.288322 1.104283 5.189214 5.096091 3.854366 6.543740 6.469667 3.795613 7.095596 6.054922 7.001384 6.671884 8.301035 8.024089 8.763871 3.097316 2.878034 1.794455 1.797832 0.000000 2.253875 3.260428 1.022530 2.543312 2.119965 2.615578 3.344151 2.939364 4.651851 3.323107 2.128302 5.642869 4.607891 3.633976 5.627756 3.958971 4.722926 4.937568 6.116349 6.278315 6.793059 2.959681 3.595070 3.931093 3.295075 2.860484 0.000000 4.064736 5.373034 4.640222 6.604674 3.527149 2.737289 2.179589 4.429257 1.097922 3.437075 5.419608 2.176499 3.917242 4.397176 3.440843 7.766135 8.905232 8.048116 10.119510 9.378632 10.342981 3.172959 2.407658 4.101608 5.230169 5.046108 5.113379 0.000000 2.622023 4.706647 3.008477 4.116890 3.448617 2.770580 2.172313 4.804018 3.431327 1.095225 3.825904 3.919791 2.181651 3.231421 3.445347 5.321054 5.912777 6.255453 7.222056 7.500580 7.938153 3.886797 3.776124 5.432979 5.465316 4.867545 2.698278 4.338514 0.000000 5.866164 6.575529 6.198015 7.648387 5.485116 4.719869 3.449681 6.681536 2.177597 3.920394 6.684342 1.095771 3.439323 6.044519 2.180023 8.596114 9.633229 8.784466 10.708164 9.956644 10.866008 4.967536 4.731520 6.501836 7.370013 7.321860 6.647678 2.503285 5.015535 0.000000 4.979932 6.045358 5.095107 5.640745 5.439460 4.743549 3.447031 6.941560 3.915294 2.176659 5.473690 3.438379 1.095962 5.260938 2.178691 6.470917 6.958013 7.177087 8.022492 8.210034 8.605551 5.455611 5.559788 7.420759 7.544468 7.205811 5.034323 5.013198 2.512124 4.346029 0.000000 2.129181 6.796724 4.727641 6.872047 4.027838 2.737618 3.523902 4.235837 4.262180 4.212013 6.106860 5.404827 5.360459 1.109594 5.877817 8.291396 9.032092 9.149808 10.436492 10.536244 11.132528 4.824371 2.449047 4.250980 5.314309 3.788205 4.366838 4.283430 4.181025 6.157519 6.091389 0.000000 2.063016 6.886480 4.586419 6.333936 4.453560 3.375776 4.045732 4.804800 5.156639 4.166077 5.927149 6.147522 5.337777 1.101528 6.227936 7.714096 8.198091 8.786343 9.600686 10.102040 10.482148 5.412527 3.645347 5.199393 5.744900 4.150897 3.878940 5.491325 3.691947 7.069723 5.786823 1.805200 0.000000 2.136707 6.630563 4.554040 6.405590 4.214605 2.766921 2.801596 4.988459 3.700561 2.941441 5.832554 4.517281 3.912337 1.107676 4.609226 7.771883 8.395193 8.709289 9.776858 10.044350 10.539118 4.905796 3.024190 5.228455 6.001000 4.708875 4.108426 4.166278 2.882161 5.407075 4.494530 1.806317 1.806464 0.000000 6.216463 6.865628 6.380180 7.256076 6.224830 5.464860 3.939334 7.684196 3.441986 3.444389 6.711107 2.181261 2.181862 6.387857 1.095730 8.044533 8.797092 8.400654 9.780792 9.427593 10.080876 5.882245 5.919574 7.843750 8.320028 8.183713 6.623573 4.346414 4.351869 2.513678 2.511938 6.885238 7.193957 5.543899 0.000000 4.392965 3.246139 2.449576 1.022153 3.918658 4.665381 4.967744 4.717955 6.182835 4.477921 2.082766 6.857721 5.371299 5.653401 6.508351 2.071216 2.526704 3.377777 3.933357 4.516637 4.754615 4.358647 5.701909 5.773404 4.628175 4.757716 2.222845 6.800576 3.734712 7.860819 5.429430 6.506787 5.730951 5.953591 7.312014 0.000000 6.559951 4.912412 4.716082 2.637175 6.180234 6.928069 7.088309 6.890205 8.262829 6.364967 4.043996 8.743312 6.977453 7.702122 8.164322 2.187527 1.098586 3.452079 2.174481 3.910229 3.442424 6.523335 7.979635 7.964114 6.635114 6.881463 4.466492 8.960547 5.566041 9.731404 6.733621 8.627747 7.612012 7.934394 8.790029 2.285013 0.000000 6.825681 2.187094 4.155103 2.744615 4.984951 6.283834 6.403556 5.613687 7.014465 6.329285 2.771888 7.499618 6.867169 8.250075 7.432182 2.173339 3.441023 1.091300 3.927530 2.189653 3.458799 4.595217 7.068738 6.370925 4.999042 6.266880 4.849248 7.375282 6.182016 8.175009 7.117241 8.835123 8.687567 8.502384 8.062333 3.746716 4.348135 0.000000 8.986728 6.431258 6.901913 4.596263 8.315341 9.210325 9.269888 8.978489 10.310947 8.523548 5.929636 10.642286 8.922803 10.166762 9.995023 3.447578 2.169242 3.932204 1.095937 3.435037 2.182362 8.466620 10.247918 10.022061 8.535239 9.084068 6.829918 11.005835 7.834118 11.547497 8.574090 11.080531 10.103351 10.360448 10.466800 4.612799 2.492565 5.023387 0.000000 9.192226 4.696828 6.538600 4.660103 7.479059 8.746829 8.769152 8.048721 9.353321 8.507912 5.151788 9.659845 8.848240 10.598594 9.419015 3.433362 3.907830 2.163998 3.432360 1.096199 2.177384 7.098118 9.567204 8.818425 7.342248 8.635421 7.092849 9.771785 8.292781 10.283854 8.889047 11.254008 10.946340 10.813001 9.876148 5.487718 5.006414 2.509917 4.345127 0.000000 10.098519 6.368800 7.631059 5.360121 8.854807 9.977540 9.986001 9.469500 10.789005 9.435253 6.365457 11.052929 9.739137 11.420626 10.553735 3.941253 3.443283 3.455605 2.183834 2.185086 1.095167 8.715773 10.929649 10.394710 8.839851 9.826533 7.886118 11.367873 8.982833 11.805246 9.526976 12.226555 11.558084 11.614514 10.960647 5.829129 4.347646 4.364485 2.520894 2.515733 0.000000 C17H20N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:8,14,15,21,12,13,19,20,9,10,17,18,5,7,16,6,11,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,20.1/rA:41OO1NNCCC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s6;s5;s7;s7;s2s3s4;s9;s10;s1;s12s13;s4;s16;s16;s17;s18;s19s20;s5;s6;s8;s8;s8;s3;s9;s10;s12;s13;s14;s14;s14;s15;s4;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4946006 0.1461183 0.1328072 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= 13861 NPrTT= 70626 LenC2= 11860 LenP2D= 37228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.83D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 237 239 239 239 239 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -918.177516878380 -918.110234009744 0.067282868636 -918.426053438325 -0.315819428581 -918.399138400133 0.026915038192 -918.512758516483 -0.113620116350 -918.568217304272 -0.055458787790 -918.569026583316 -0.000809279044 -918.569264398788 -0.000237815471 -918.569294730692 -0.000030331904 -918.569377431122 -0.000082700430 -918.569376484437 0.000000946684 -918.569378040975 -0.000001556537 -918.569378073786 -0.000000032811 -918.569378130199 -0.000000056414 -918.569378132482 -0.000000002282 -918.569378132621 -0.000000000139 -918.569378132656 -0.000000000035 -918.569378133 17 9.139052162943e+02 -5.307192879799e+03 1.890961790627e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129632. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 3.86D+02 1.04D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 9.71D+01 2.57D+00. 123 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 3.92D-01 5.77D-02. 123 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.26D-04 9.43D-04. 79 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 2.09D-08 1.83D-05. 6 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 2.83D-12 1.49D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.22D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 580 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.743 -20.504 177.486 -18.607 -1.438 186.447 387.574 -45.676 299.514 -50.239 -10.164 394.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3655.600S 2018-03-19T21:02:11.000+01:00 -18.77768 -18.72141 -14.03254 -14.01443 -10.02184 -9.96375 -9.94714 -9.94515 -9.94222 -9.91781 -9.91086 -9.91055 -9.91000 -9.90957 -9.90807 -9.90075 -9.90013 -9.89531 -9.89208 -9.88679 -9.88259 -0.95277 -0.94461 -0.85826 -0.83559 -0.78116 -0.75952 -0.71921 -0.68378 -0.67809 -0.66680 -0.66016 -0.64014 -0.59730 -0.58339 -0.55323 -0.54962 -0.54029 -0.52783 -0.52053 -0.49648 -0.47497 -0.46842 -0.44927 -0.43116 -0.42362 -0.41859 -0.40545 -0.39655 -0.39187 -0.38969 -0.38514 -0.37778 -0.37690 -0.37604 -0.36548 -0.35965 -0.34546 -0.34308 -0.33396 -0.32199 -0.31812 -0.31107 -0.30951 -0.30316 -0.30212 -0.29343 -0.27903 -0.26111 -0.23114 -0.22821 -0.22049 -0.21668 -0.20843 -0.20321 -0.18022 -0.04450 -0.04224 -0.02845 -0.02674 0.02466 0.03032 0.04923 0.08188 0.08969 0.09077 0.09570 0.10332 0.11143 0.11496 0.11936 0.12630 0.12680 0.13112 0.13645 0.14080 0.14538 0.14885 0.15373 0.15533 0.15817 0.16830 0.17365 0.17786 0.18494 0.18697 0.19098 0.19782 0.20444 0.21276 0.22014 0.22389 0.22641 0.23224 0.24450 0.24620 0.24954 0.26005 0.27124 0.27502 0.27961 0.28635 0.28980 0.29528 0.29745 0.30382 0.30741 0.31809 0.32733 0.33162 0.33468 0.33980 0.34530 0.35275 0.35482 0.35907 0.36684 0.37116 0.37723 0.38147 0.38711 0.39240 0.39581 0.39800 0.40521 0.40891 0.41207 0.41849 0.42852 0.43291 0.43829 0.44091 0.44686 0.45679 0.45893 0.47475 0.47962 0.48655 0.49049 0.50521 0.51369 0.52386 0.54825 0.56211 0.57755 0.58451 0.60065 0.60548 0.61152 0.61879 0.63029 0.63467 0.64853 0.65689 0.66587 0.67078 0.69901 0.71433 0.71652 0.72487 0.74972 0.77195 0.79795 0.81478 0.83205 0.84313 0.86099 0.88076 0.89311 0.90686 0.90995 0.91652 0.91779 0.92479 0.93656 0.95370 0.96917 0.98931 1.01661 1.01784 1.02974 1.03053 1.04695 1.07471 1.07990 1.09445 1.09531 1.10804 1.11116 1.12045 1.12550 1.14428 1.16100 1.17051 1.19618 1.21585 1.24183 1.25811 1.29428 1.31814 1.35285 1.37196 1.38955 1.43575 1.47331 1.52061 1.54324 1.73144 1.74039 22.29705 22.31926 22.41372 22.50653 22.52188 22.55379 22.55613 22.56762 22.58382 22.63729 22.64300 22.65843 22.66895 22.68488 22.68887 22.77914 22.78045 31.49051 31.53688 41.53726 41.56949 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 O O 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 H -0.315411 -0.300940 -0.442960 -0.494550 -0.048341 -0.198225 0.476378 -0.706094 -0.435312 -0.366216 0.289955 -0.218572 -0.228880 -0.508550 -0.239922 0.477494 -0.454356 -0.345080 -0.198579 -0.215340 -0.263192 0.271784 0.185989 0.203705 0.246941 0.226603 0.310318 0.229607 0.238869 0.226645 0.225400 0.207182 0.229458 0.229249 0.229687 0.285770 0.211884 0.308385 0.221655 0.222409 0.225154 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 O O N N C C C C C C C C C C C C C C C C C -0.315411 -0.300940 -0.132642 -0.208780 0.223443 -0.012236 0.476378 -0.028844 -0.205705 -0.127348 0.289955 0.008074 -0.003481 0.157338 -0.010235 0.477494 -0.242473 -0.036695 0.023076 0.007069 -0.038038 0.00000 1.48564939e+00 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