Gaussian 09 GINC-KIMIK2030 CBGUSER 000130655 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.13999999999993 0 1 AuxInfo=1/0/N:10,11,9,14,15,16,17,8,13,12,7,6,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.2,15.1/rA:33OOO1NN2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;;s1;s2s6;s6;s6;s7;s7;s3s4s8;s4;s13;s13;s5s14;s5s15;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28921.inp" -scrdir="/scratch/" chk=000130655.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000130655 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 17 2 6 7 12 12 13 29 16 17 7 8 9 10 11 12 18 19 20 21 22 23 24 25 26 27 28 14 15 16 30 17 31 32 33 1.476 1.4452 1.4453 1.2266 1.392 1.4152 1.0176 1.3519 1.3519 1.5173 1.5166 1.5047 1.5086 1.5103 1.5214 1.0973 1.0976 1.0963 1.0938 1.0961 1.0962 1.0948 1.0954 1.0946 1.0973 1.0938 1.3804 1.3803 1.3856 1.0843 1.3856 1.0784 1.0851 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 12 12 13 16 1 1 1 7 7 8 2 2 2 6 6 10 6 6 6 12 12 18 6 6 6 20 20 21 7 7 7 23 23 24 7 7 7 26 26 27 3 3 4 4 4 14 13 13 16 13 13 17 5 5 14 5 5 15 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 13 29 29 17 7 8 9 8 9 9 6 10 11 10 11 11 12 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 4 8 8 14 15 15 16 30 30 17 31 31 14 32 32 15 33 33 90.4707 90.4642 127.5591 117.6852 114.7543 116.3738 88.837 109.6887 110.6686 117.3558 118.0384 110.0383 88.8362 110.0339 109.5658 117.4962 116.9066 111.4014 112.7512 110.2295 111.3169 109.5197 107.3726 105.3485 111.5497 112.8201 111.6746 107.4724 105.8174 107.1211 111.1344 112.5715 111.2107 106.2983 107.3951 107.9567 112.9781 110.3208 112.3179 105.7739 108.8394 106.189 127.4349 122.0293 110.5359 119.4017 119.3965 121.2018 117.1791 122.2936 120.5273 117.1708 126.0013 116.8279 124.0319 115.1773 120.7908 124.0425 115.1159 120.8416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 2 2 2 1 1 1 13 13 29 29 12 12 29 29 17 17 16 16 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 2 2 2 6 6 6 11 11 11 2 2 2 6 6 6 10 10 10 6 6 18 18 19 19 4 4 15 15 4 4 14 14 13 13 30 30 13 13 31 31 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 2 6 6 6 7 7 7 12 12 12 12 13 13 13 13 16 16 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 8 9 6 10 11 3 8 3 8 14 15 14 15 14 32 15 33 2 10 11 2 10 11 2 10 11 12 18 19 12 18 19 12 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 3 4 3 4 3 4 16 30 16 30 17 31 17 31 5 32 5 32 5 33 5 33 9.1963 -8.7576 -127.5007 110.9019 -8.757 -127.7118 109.4819 0.0184 179.9978 179.5722 -0.4484 -179.9768 0.0093 0.4583 -179.5556 0.0047 179.9984 -0.0104 -179.998 8.9466 121.0146 -102.4801 120.5947 -127.3373 9.168 -103.9561 8.1118 144.6171 159.257 36.527 -79.9993 60.0002 -62.7297 -179.2561 -78.7683 158.5018 41.9755 72.7199 -166.1895 -45.4642 172.8759 -66.0334 54.6919 -48.6714 72.4192 -166.8554 -72.0097 47.1023 168.3978 -171.5311 -52.4191 68.8764 49.7104 168.8223 -69.8821 -53.8003 64.3571 -177.3877 45.1855 163.3428 -78.4019 -175.7915 -57.6342 60.621 28.4688 -151.5119 151.5949 -28.3858 -94.5038 85.5154 179.9873 -0.0034 0.0014 -179.9893 -179.9923 -0.0208 -0.0065 179.9651 -0.0004 -179.9938 179.9904 -0.0029 0.0114 179.9983 -179.9628 0.0241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8154 LenP2D= 26940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.50D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00150 0.00466 0.00590 0.00731 0.00913 0.01534 0.01661 0.01810 0.02078 0.02293 0.02296 0.02303 0.02308 0.02319 0.02326 0.02351 0.03188 0.03388 0.03992 0.04427 0.05525 0.05559 0.05667 0.05784 0.05861 0.05942 0.05956 0.05989 0.07715 0.08378 0.09120 0.11142 0.12381 0.12878 0.13437 0.15410 0.15688 0.15810 0.15953 0.15999 0.16001 0.16002 0.16005 0.16015 0.16033 0.16058 0.16093 0.16152 0.16406 0.19545 0.21993 0.22804 0.22830 0.23011 0.23331 0.24116 0.26004 0.26951 0.29889 0.30653 0.31253 0.31536 0.31827 0.33645 0.33993 0.34016 0.34087 0.34112 0.34197 0.34230 0.34249 0.34283 0.34327 0.34589 0.34696 0.35167 0.35229 0.35381 0.35467 0.35951 0.36088 0.40332 0.43785 0.44776 0.45094 0.46689 0.48648 0.50748 0.53860 0.54558 0.55898 0.90151 RFO step: Lambda=-7.98171556D-08. 1 2 3 0.00120121 0.00000213 0.00000000 0.00000206 0.00000007 0.00000007 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 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 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 2.96896 2.89588 2.92440 2.39276 2.64199 2.68276 1.93442 2.58435 2.58358 2.97209 2.90554 2.89173 2.88029 2.89472 2.89871 2.09043 2.09407 2.08823 2.08632 2.08278 2.08824 2.08048 2.08683 2.08529 2.08625 2.08757 2.68577 2.68352 2.66237 2.07251 2.66852 2.05988 2.07056 2.07085 1.54568 1.54662 2.24483 2.02496 2.01322 2.02864 1.55497 1.88025 1.90318 2.07501 2.02359 1.96727 1.53533 1.92493 1.88923 2.07433 2.02063 1.96220 1.97285 1.90916 1.88853 1.89309 1.93598 1.86088 1.91925 1.94015 1.92062 1.89902 1.88088 1.90277 1.91641 1.95682 1.90887 1.88645 1.89285 1.90127 1.93821 1.90717 1.93511 1.87675 1.91601 1.88896 2.15457 2.14317 1.98494 2.05944 2.16021 2.06353 2.07724 2.11473 2.09121 2.05996 2.10540 2.11782 2.16047 2.02302 2.09969 2.17652 2.01776 2.08890 0.31803 -0.31270 -2.40966 1.73317 -0.30971 -2.40600 1.72386 -0.03220 3.07595 3.13083 -0.04420 -3.10873 0.03418 0.01154 -3.12874 0.00029 3.14135 -0.00047 3.14097 0.31774 2.27468 -1.59016 2.23452 -2.09172 0.32663 -1.61619 0.34075 2.75909 3.05005 0.93881 -1.08195 1.32115 -0.79008 -2.81085 -1.13270 3.03925 1.01849 1.21310 -2.96595 -0.85620 2.93377 -1.24528 0.86447 -0.87412 1.23001 -2.94342 -1.13008 0.96720 3.07802 -2.86208 -0.76481 1.34602 0.98020 3.07747 -1.09489 -0.84585 1.22160 -2.98097 0.84293 2.91038 -1.29219 -2.97650 -0.90904 1.17157 -0.42726 2.74753 1.69307 -1.41533 -2.55197 0.62281 -3.14125 0.00214 -0.00090 -3.14069 3.14100 -0.00007 0.00073 -3.14034 0.00039 -3.14065 3.14021 -0.00083 -0.00004 -3.14148 3.14103 -0.00040 0.00000 0.00002 -0.00002 0.00005 0.00000 -0.00005 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00002 0.00003 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 -0.00012 -0.00021 -0.00015 0.00000 0.00009 -0.00007 -0.00001 -0.00001 0.00000 0.00039 -0.00005 0.00021 0.00006 0.00013 0.00006 -0.00005 -0.00001 0.00000 0.00000 -0.00007 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00010 0.00010 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00014 0.00013 0.00001 -0.00004 0.00002 -0.00003 -0.00003 0.00005 0.00018 0.00003 -0.00018 0.00000 -0.00005 0.00038 0.00018 -0.00027 -0.00016 0.00004 -0.00008 0.00011 -0.00005 -0.00016 -0.00001 0.00020 -0.00002 -0.00014 -0.00017 -0.00002 0.00019 0.00018 0.00027 -0.00015 -0.00032 0.00010 0.00001 0.00010 -0.00007 -0.00007 -0.00016 0.00015 0.00007 0.00009 -0.00001 -0.00005 0.00005 -0.00005 0.00016 -0.00011 0.00005 -0.00001 -0.00004 0.00004 -0.00017 0.00013 0.00002 0.00004 -0.00006 0.00004 0.00002 -0.00006 -0.00025 0.00030 0.00027 0.00013 0.00030 0.00055 0.00014 0.00022 -0.00016 0.00038 0.00000 -0.00001 0.00003 -0.00017 -0.00014 0.00010 0.00011 -0.00005 0.00004 -0.00030 0.00005 -0.00046 -0.00025 0.00010 -0.00041 -0.00046 -0.00010 -0.00062 0.00030 0.00046 0.00020 0.00028 0.00045 0.00019 0.00055 0.00072 0.00045 0.00100 0.00086 0.00088 0.00099 0.00085 0.00087 0.00082 0.00068 0.00070 -0.00300 -0.00279 -0.00298 -0.00305 -0.00284 -0.00302 -0.00248 -0.00227 -0.00246 -0.00042 -0.00032 -0.00035 -0.00044 -0.00034 -0.00037 -0.00104 -0.00094 -0.00098 -0.00070 -0.00032 -0.00072 -0.00034 -0.00058 -0.00020 0.00000 -0.00009 -0.00003 -0.00012 0.00005 0.00001 0.00008 0.00004 -0.00007 -0.00007 0.00002 0.00002 -0.00004 -0.00014 0.00000 -0.00010 -0.00001 0.00009 0.00000 0.00005 -0.00006 -0.00006 0.00001 0.00001 -0.00002 -0.00009 0.00002 -0.00006 -0.00006 -0.00005 -0.00013 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00003 -0.00002 0.00001 -0.00002 -0.00002 -0.00004 0.00000 -0.00005 0.00000 -0.00001 0.00000 -0.00005 -0.00005 -0.00002 0.00002 0.00000 0.00001 -0.00005 -0.00007 0.00007 0.00018 -0.00026 0.00010 0.00001 0.00003 -0.00005 -0.00031 0.00019 0.00012 0.00004 0.00008 -0.00002 0.00004 -0.00004 -0.00011 0.00008 -0.00005 -0.00007 -0.00004 0.00004 0.00004 0.00018 -0.00014 -0.00007 0.00006 -0.00003 0.00000 0.00007 0.00004 0.00003 -0.00008 0.00001 -0.00008 0.00002 -0.00004 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0.00135 0.00135 0.00146 0.00129 0.00128 -0.00457 -0.00425 -0.00458 -0.00450 -0.00418 -0.00451 -0.00400 -0.00369 -0.00401 -0.00033 -0.00027 -0.00036 -0.00030 -0.00024 -0.00032 -0.00104 -0.00098 -0.00107 -0.00031 -0.00015 -0.00017 -0.00001 -0.00016 0.00000 0.00005 0.00001 0.00001 -0.00003 -0.00001 -0.00008 0.00002 -0.00005 -0.00001 -0.00003 0.00003 0.00001 -0.00008 0.00000 0.00000 0.00008 2.96882 2.89577 2.92424 2.39281 2.64201 2.68263 1.93442 2.58435 2.58357 2.97239 2.90551 2.89188 2.88029 2.89480 2.89863 2.09037 2.09405 2.08821 2.08629 2.08273 2.08819 2.08048 2.08688 2.08524 2.08622 2.08759 2.68585 2.68360 2.66232 2.07251 2.66844 2.05989 2.07056 2.07085 1.54577 1.54670 2.24482 2.02494 2.01324 2.02862 1.55489 1.88023 1.90342 2.07522 2.02316 1.96738 1.53529 1.92534 1.88937 2.07374 2.02066 1.96235 1.97281 1.90936 1.88846 1.89298 1.93593 1.86097 1.91930 1.93996 1.92037 1.89896 1.88112 1.90299 1.91687 1.95652 1.90848 1.88661 1.89283 1.90137 1.93822 1.90713 1.93499 1.87682 1.91609 1.88898 2.15458 2.14308 1.98502 2.05943 2.16032 2.06343 2.07728 2.11470 2.09120 2.06000 2.10520 2.11798 2.16049 2.02304 2.09966 2.17655 2.01778 2.08885 0.31799 -0.31261 -2.40976 1.73280 -0.30962 -2.40534 1.72398 -0.03193 3.07607 3.13121 -0.04399 -3.10861 0.03434 0.01157 -3.12867 0.00025 3.14133 -0.00039 3.14097 0.31765 2.27493 -1.59039 2.23441 -2.09149 0.32637 -1.61644 0.34084 2.75871 3.05023 0.93902 -1.08191 1.32135 -0.78985 -2.81078 -1.13216 3.03982 1.01889 1.21477 -2.96445 -0.85471 2.93529 -1.24393 0.86582 -0.87266 1.23130 -2.94214 -1.13464 0.96295 3.07345 -2.86658 -0.76899 1.34151 0.97620 3.07379 -1.09890 -0.84619 1.22133 -2.98132 0.84263 2.91015 -1.29251 -2.97754 -0.91002 1.17051 -0.42757 2.74737 1.69290 -1.41535 -2.55213 0.62281 -3.14120 0.00215 -0.00088 -3.14072 3.14099 -0.00016 0.00075 -3.14039 0.00039 -3.14067 3.14025 -0.00082 -0.00012 -3.14147 3.14103 -0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000014 0.008344 0.001201 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.416113e-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 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 17 2 6 7 12 12 13 29 16 17 7 8 9 10 11 12 18 19 20 21 22 23 24 25 26 27 28 14 15 16 30 17 31 32 33 1.5711 1.5324 1.5475 1.2662 1.3981 1.4197 1.0237 1.3676 1.3672 1.5728 1.5375 1.5302 1.5242 1.5318 1.5339 1.1062 1.1081 1.105 1.104 1.1022 1.105 1.1009 1.1043 1.1035 1.104 1.1047 1.4213 1.4201 1.4089 1.0967 1.4121 1.09 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 12 12 13 16 1 1 1 7 7 8 2 2 2 6 6 10 6 6 6 12 12 18 6 6 6 20 20 21 7 7 7 23 23 24 7 7 7 26 26 27 3 3 4 4 4 14 13 13 16 13 13 17 5 5 14 5 5 15 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 13 29 29 17 7 8 9 8 9 9 6 10 11 10 11 11 12 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 4 8 8 14 15 15 16 30 30 17 31 31 14 32 32 15 33 33 88.5609 88.6148 128.6193 116.0215 115.349 116.2327 89.0932 107.7303 109.044 118.8894 115.9431 112.7164 87.9678 110.2905 108.2451 118.8502 115.7736 112.4259 113.0357 109.387 108.2048 108.4661 110.9234 106.6206 109.9649 111.1624 110.0432 108.8059 107.7667 109.0206 109.8025 112.1174 109.3702 108.0854 108.4523 108.9346 111.0515 109.2728 110.8739 107.53 109.779 108.2297 123.4476 122.7944 113.7289 117.9973 123.771 118.2316 119.0169 121.1653 119.8177 118.0272 120.6307 121.3421 123.786 115.9104 120.3035 124.7056 115.6093 119.6851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 2 2 2 1 1 1 13 13 29 29 12 12 29 29 17 17 16 16 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 2 2 2 6 6 6 11 11 11 2 2 2 6 6 6 10 10 10 6 6 18 18 19 19 4 4 15 15 4 4 14 14 13 13 30 30 13 13 31 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 2 6 6 6 7 7 7 12 12 12 12 13 13 13 13 16 16 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 8 9 6 10 11 3 8 3 8 14 15 14 15 14 32 15 33 2 10 11 2 10 11 2 10 11 12 18 19 12 18 19 12 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 3 4 3 4 3 4 16 30 16 30 17 31 17 31 5 32 5 32 5 33 5 18.222 -17.9165 -138.0632 99.3031 -17.7448 -137.8539 98.7697 -1.8451 176.239 179.3833 -2.5326 -178.1174 1.9581 0.6611 -179.2634 0.0165 179.9863 -0.027 179.9643 18.2049 130.3294 -91.1096 128.0288 -119.8467 18.7143 -92.6011 19.5234 158.0844 174.7548 53.79 -61.9912 75.6963 -45.2684 -161.0497 -64.899 174.1363 58.355 69.5055 -169.9366 -49.0568 168.0927 -71.3493 49.5304 -50.0834 70.4745 -168.6457 -64.7486 55.4163 176.3578 -163.9853 -43.8204 77.1212 56.1612 176.3261 -62.7324 -48.4638 69.9927 -170.7968 48.2962 166.7527 -74.0369 -170.5407 -52.0843 67.1262 -24.48 157.4217 97.0056 -81.0927 -146.2171 35.6846 -179.9802 0.1227 -0.0515 -179.9485 179.9662 -0.0041 0.0418 -179.9285 0.0226 -179.946 179.921 -0.0475 -0.0024 -179.9933 179.9677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:10,11,9,14,15,16,17,8,13,12,7,6,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.2,15.1/rA:33OOO1NN2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;;s1;s2s6;s6;s6;s7;s7;s3s4s8;s4;s13;s13;s5s14;s5s15;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.475965 0.000000 4.257548 4.545142 0.000000 4.684158 5.165213 2.349062 0.000000 8.761747 8.953426 5.246316 4.190032 0.000000 1.445178 2.074139 2.844188 3.687882 7.627122 0.000000 2.074090 1.445272 3.237854 4.150060 7.717359 1.517342 0.000000 2.421870 3.264558 2.408039 2.395448 6.526573 1.516598 2.591769 0.000000 2.426485 3.097884 3.040069 4.501905 8.202524 1.504723 2.590945 2.475510 0.000000 3.262404 2.420476 3.575791 5.102881 8.197369 2.586899 1.508639 3.776818 2.927279 0.000000 3.075412 2.414954 3.372343 3.623652 6.849844 2.580243 1.510349 2.905718 3.866779 2.494002 0.000000 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3.437950 2.177905 3.871807 1.095695 3.301268 7.248198 6.897507 8.313800 8.125506 9.660171 10.746974 10.210140 9.168543 9.065783 10.062675 8.301945 4.657884 2.507073 4.961054 0.000000 9.005602 9.375427 4.746703 4.667923 2.089305 7.557975 7.912235 6.717613 7.609980 7.855396 7.800823 5.190537 3.426339 3.851379 2.174322 3.299316 1.095847 7.099239 7.146784 7.839567 6.771812 8.532664 8.616631 8.254373 6.882916 8.260986 8.518205 6.810882 5.489651 4.946668 2.521890 4.173406 0.000000 1.2980112 0.1948367 0.1852577 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8016 LenP2D= 26238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.52D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 194 194 194 194 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -800.575823211263 -800.568444415356 0.007378795907 -800.797271511286 -0.228827095931 -800.743817273375 0.053454237912 -800.893595868403 -0.149778595028 -800.916560367999 -0.022964499596 -800.917076672106 -0.000516304107 -800.917226885951 -0.000150213845 -800.917256938758 -0.000030052807 -800.917450011395 -0.000193072637 -800.917449274971 0.000000736424 -800.917450680374 -0.000001405403 -800.917450729527 -0.000000049153 -800.917450780014 -0.000000050487 -800.917450782964 -0.000000002951 -800.917450783396 -0.000000000431 -800.917450783433 -0.000000000038 -800.917450783412 0.000000000021 -800.917450783 18 7.986607082350e+02 -4.341343012258e+03 1.505957659208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.78851898e-01 6.63580724e-01 -7.92874972e-02 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025293382 0.058488675 -0.018166175 -0.049811562 0.000877157 0.044084701 0.006944232 -0.050108878 -0.014586173 0.011954651 -0.001805824 0.001119277 0.014914964 -0.004379726 0.002012591 0.029691859 -0.005411162 -0.034985695 0.025242034 -0.037612123 0.010008559 0.009152342 0.009348766 0.002938778 -0.011344305 -0.010365402 -0.013457986 -0.001888025 -0.013210366 -0.000878559 0.008631029 -0.000534245 0.012453266 -0.009595374 0.051134628 0.013602443 -0.045107077 0.006465007 -0.009463626 0.007748868 0.015199368 0.006688949 0.008968042 -0.028888484 -0.006979421 0.017757541 0.003353045 0.005339623 0.014125790 -0.008707452 0.000680049 -0.002547677 0.003184216 0.004621342 -0.003978839 0.001862141 -0.006736285 0.001665068 0.005674177 -0.002561872 0.006561586 -0.002693725 0.000567708 -0.005405132 -0.001244273 0.002774547 -0.000354697 -0.000736782 0.006463392 -0.003317938 0.001969920 -0.003991846 0.005534822 -0.002179430 -0.002120265 0.000352453 0.006122680 -0.001052538 -0.004516304 -0.002701583 0.003156511 0.005339299 -0.003335572 -0.002387126 -0.004564781 0.003196891 0.000508018 -0.001704236 0.007062834 0.001883558 -0.010794328 0.001924524 -0.002200823 0.004992167 0.005311243 0.002898870 0.000646909 -0.007260243 -0.002233794 0.058488675 0.015910904 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -800.946811289021 -800.946838488276 -0.000027199255 -800.946836946181 0.000001542095 -800.946838688680 -0.000001742500 -800.946838714204 -0.000000025524 -800.946838723790 -0.000000009586 -800.946838724749 -0.000000000959 -800.946838724788 -0.000000000038 -800.946838724761 0.000000000026 -800.946838725 9 7.971662903774e+02 -4.260969227263e+03 1.466856305109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.806137 -18.802264 -18.770483 -14.074803 -14.005386 -10.040344 -9.988268 -9.980700 -9.972159 -9.949541 -9.946048 -9.937745 -9.934729 -9.923547 -9.896287 -9.892976 -9.891444 -1.000224 -0.984395 -0.897127 -0.869883 -0.809896 -0.759050 -0.741312 -0.706663 -0.692433 -0.665154 -0.630929 -0.612366 -0.595279 -0.570329 -0.549026 -0.518802 -0.479291 -0.466286 -0.453540 -0.444837 -0.441941 -0.428937 -0.423027 -0.413737 -0.405731 -0.397085 -0.384636 -0.381390 -0.376209 -0.364539 -0.356779 -0.353454 -0.350425 -0.342004 -0.339042 -0.336426 -0.313331 -0.306475 -0.292525 -0.281388 -0.269163 -0.252989 -0.238861 -0.235233 -0.209560 -0.184459 -0.087571 -0.083052 -0.062173 -0.035189 0.007412 0.027221 0.069716 0.074453 0.077438 0.082528 0.096273 0.099879 0.114687 0.121914 0.126861 0.127635 0.131624 0.134479 0.138148 0.140844 0.151644 0.156272 0.157915 0.171580 0.176112 0.179327 0.191828 0.197888 0.204643 0.206698 0.217508 0.223422 0.239105 0.246722 0.251562 0.255265 0.267804 0.279378 0.279877 0.286619 0.305660 0.306614 0.315316 0.316528 0.319738 0.327627 0.331703 0.338731 0.345017 0.356585 0.362824 0.369827 0.385433 0.389049 0.396711 0.404244 0.410538 0.416502 0.427070 0.432277 0.441953 0.445168 0.448524 0.477646 0.490160 0.501705 0.526088 0.542807 0.545739 0.554289 0.578910 0.600658 0.603553 0.609506 0.622016 0.638732 0.661149 0.674266 0.683450 0.704594 0.745479 0.779701 0.787566 0.806672 0.817092 0.843727 0.847479 0.858501 0.877378 0.897016 0.906506 0.914970 0.925539 0.937331 0.961088 0.967914 0.995474 0.997764 1.009314 1.052525 1.068567 1.077539 1.091845 1.112361 1.124197 1.133490 1.152357 1.160061 1.173170 1.185298 1.208192 1.228573 1.247932 1.280476 1.338748 1.353305 1.411731 1.445584 1.482462 1.599983 1.758139 1.824280 22.294713 22.396993 22.458228 22.508330 22.539139 22.585892 22.612044 22.639733 22.647444 22.655462 22.665671 22.693040 31.468930 31.507945 41.479399 41.520470 41.556398 29.117954 29.118309 29.116682 22.044334 22.046723 15.957970 15.957385 15.958818 15.959596 15.955765 15.955430 15.954025 15.954025 15.953782 15.954999 15.955099 15.955205 2.364858 2.461064 2.068744 1.890850 2.688821 1.706109 1.717216 1.653321 1.789547 1.478493 1.462375 1.627955 1.542986 1.619200 1.679061 1.364353 1.468836 1.448253 1.345682 1.361468 1.518002 1.474591 1.367251 1.300553 1.450348 1.224437 1.319834 1.391147 1.998729 1.305917 1.270252 1.248752 1.291183 1.167517 1.215528 1.423537 1.400623 1.631354 2.064643 1.822092 2.251950 1.161619 2.352662 1.704556 1.929942 2.640832 2.337597 2.747360 1.424678 2.032382 1.981135 1.731085 1.187564 1.812694 1.867094 1.810452 1.180699 1.248098 1.327554 1.337978 1.287414 1.239075 1.507893 1.177108 1.234642 1.193989 1.397190 1.313888 1.525273 1.364124 1.420264 1.309271 1.159060 1.136917 1.517946 1.155100 1.421103 1.501979 1.489401 1.602728 1.901471 1.318403 0.997062 1.674179 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13285 0.85875 0.99226 0.96381 0.96571 0.96588 1.30789 0.26187 0.32131 0.43738 1.13288 0.85874 0.99512 0.96435 1.02754 0.88098 1.32014 0.34093 0.23686 0.44908 1.13250 0.85917 0.97050 0.87088 1.32258 1.03647 1.02321 0.44565 0.21015 0.38251 1.15915 0.83108 0.82464 0.75509 0.97214 0.98969 1.15729 0.10199 0.17527 0.47603 1.15982 0.83030 0.89552 0.74555 1.14024 0.94403 0.82385 0.25480 -0.06715 0.28537 1.17456 0.81376 0.75470 0.50867 0.78665 0.78148 0.91109 -0.03486 -0.00504 0.01286 1.17459 0.81382 0.76011 0.47242 0.69417 0.87756 0.89980 0.01410 -0.01281 0.01029 1.17422 0.81406 0.72056 0.70916 0.86245 0.89617 0.94177 0.09338 0.17756 0.25031 1.17420 0.81427 0.72427 0.71259 0.94270 0.92849 0.85931 0.23888 0.22027 0.13761 1.17419 0.81430 0.72493 0.70749 0.93645 0.86500 0.93234 0.22765 0.13219 0.20733 1.17421 0.81426 0.72540 0.70534 0.92836 0.93334 0.86557 0.21602 0.23172 0.14209 1.17457 0.81408 0.78904 0.27956 0.87546 0.86570 0.72675 0.06732 0.02257 0.15342 1.17442 0.81416 0.77141 0.27192 0.82730 0.94740 0.78991 -0.10741 -0.16946 0.19450 1.17433 0.81410 0.74730 0.54886 0.91373 0.92485 0.79648 0.01438 0.17570 0.26403 1.17434 0.81408 0.75289 0.54514 0.94913 0.91307 0.76896 0.05616 0.07192 0.23731 1.17444 0.81418 0.77029 0.48404 0.94221 0.88735 0.74840 0.15965 0.10796 0.21860 1.17444 0.81413 0.76868 0.51286 0.89152 0.94344 0.74096 0.13695 0.12977 0.22447 0.50569 0.21484 0.50798 0.24924 0.50938 0.27544 0.50655 0.24922 0.50790 0.24373 0.50760 0.27130 0.51168 0.25194 0.50388 0.24560 0.50983 0.25896 0.50863 0.26340 0.50672 0.25745 0.49566 0.18801 0.51305 0.26196 0.50426 0.19371 0.51595 0.23976 0.51562 0.24028 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 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.207727 -0.206628 -0.253626 -0.442389 -0.012324 0.296127 0.295951 -0.639648 -0.752590 -0.721869 -0.736331 0.231528 0.485847 -0.373750 -0.282996 -0.307120 -0.337217 0.279470 0.242772 0.215176 0.244231 0.248374 0.221095 0.236372 0.250522 0.231208 0.227967 0.235836 0.316328 0.224993 0.302023 0.244289 0.244104 0.00000 4.41504207e-01 7.24233862e-01 -7.62087571e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1222 1.8408 -0.1937 2.1646 -139.3355 -92.0724 -99.9971 16.7926 1.3309 -2.2277 -28.8672 18.3959 10.4712 16.7926 1.3309 -2.2277 -9.1796 14.0705 5.8416 31.6545 -2.4541 -0.0497 -16.5276 2.3853 -1.1947 -1.4262 -7789.1764 -734.0640 -553.0499 349.3547 303.5713 -54.1458 40.9274 235.3004 48.9136 -1098.2296 -1161.9967 -220.9016 -24.7833 61.6178 -16.0261 0 -800.9468387 6.524E-9 2.808E-5 -21.4620231,13.6769316,7.7850915,12.4848625,0.9894948,-1.6562522 C01 [X(C12H16N2O3)] 0.4415042 0.7242339 -0.0762088 @ -0.000020299 -0.000004967 0.000032682 0.000033143 0.000001459 -0.000024990 -0.000025885 -0.000047530 0.000016706 0.000042732 -0.000012465 -0.000009839 -0.000008737 -0.000003679 -0.000002250 0.000078186 0.000009461 -0.000053322 -0.000072824 -0.000037198 0.000041219 -0.000013294 -0.000008830 0.000020150 -0.000038334 -0.000065364 -0.000043443 -0.000021721 -0.000000737 -0.000012310 -0.000005757 0.000033479 0.000024732 -0.000007544 0.000095625 -0.000013690 -0.000092535 0.000024337 0.000006759 0.000050854 -0.000001049 -0.000004658 0.000083706 -0.000046525 -0.000013461 -0.000034921 0.000022930 -0.000004191 -0.000023004 0.000039921 0.000006532 0.000013243 -0.000001464 -0.000022572 -0.000004967 -0.000013379 -0.000007253 0.000020243 -0.000024589 0.000007153 0.000002864 0.000001384 0.000019369 0.000003919 0.000007836 0.000030474 0.000027613 -0.000012244 0.000009590 0.000001743 0.000007981 0.000016334 0.000014214 0.000002247 0.000006687 -0.000003883 -0.000009110 -0.000012127 0.000019799 0.000001970 -0.000005549 0.000007043 -0.000001757 0.000000640 -0.000003715 0.000000703 -0.000005509 -0.000006628 0.000002909 -0.000010200 -0.000009277 0.000022369 0.000008986 -0.000006312 0.000006103 -0.000007840 0.000000335 0.000010174 0.000005190 220.13999999999993 AuxInfo=1/0/N:10,11,9,14,15,16,17,8,13,12,7,6,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.2,15.1/rA:33OOO1NN2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;;s1;s2s6;s6;s6;s7;s7;s3s4s8;s4;s13;s13;s5s14;s5s15;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000130655 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:10,11,9,14,15,16,17,8,13,12,7,6,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.2,15.1/rA:33OOO1NN2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;;s1;s2s6;s6;s6;s7;s7;s3s4s8;s4;s13;s13;s5s14;s5s15;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20939.inp" -scrdir="/scratch/" chk=000130655-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 000130655 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000155 0.000046 0.102155 0.030117 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.355835e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1195.9997934107 202 472 202 63 63 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 33 33 33 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 0 220.13999999999993 AuxInfo=1/0/N:10,11,9,14,15,16,17,8,13,12,7,6,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.2,15.1/rA:33OOO1NN2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;;s1;s2s6;s6;s6;s7;s7;s3s4s8;s4;s13;s13;s5s14;s5s15;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.571104 0.000000 4.363321 4.633391 0.000000 4.921840 5.806798 2.347189 0.000000 9.135188 9.815981 5.354669 4.278962 0.000000 1.532436 2.166979 2.890304 3.776861 7.832015 0.000000 2.178453 1.547526 3.210038 4.720969 8.488258 1.572763 0.000000 2.479413 3.446751 2.461735 2.456331 6.684501 1.537543 2.678466 0.000000 2.494053 3.043495 3.273048 4.203018 7.958610 1.530237 2.630774 2.553982 0.000000 3.463262 2.520689 3.454657 5.466404 8.770692 2.666476 1.524182 3.833035 3.013200 0.000000 3.039210 2.495126 3.427104 4.765067 8.338484 2.629671 1.531821 3.014574 3.971938 2.539879 0.000000 3.874290 4.548336 1.266192 1.398080 5.298099 2.561789 3.365199 1.533933 3.120963 4.071167 3.551740 0.000000 6.299639 7.082283 2.982709 1.419655 2.860740 5.063902 5.867456 3.837826 5.343166 6.401105 5.821263 2.539219 0.000000 7.298524 8.237630 4.384006 2.435097 2.449090 6.202770 7.123978 4.850870 6.471253 7.764220 7.022330 3.777086 1.421251 0.000000 6.947514 7.473102 2.914691 2.504648 2.462046 5.554923 6.092465 4.588755 5.726994 6.309587 6.039128 3.083134 1.420057 2.438429 0.000000 8.637330 9.499385 5.350038 3.722460 1.367577 7.468710 8.299211 6.174227 7.662060 8.799953 8.153555 4.970565 2.438729 1.408863 2.776451 0.000000 8.355836 8.875835 4.286051 3.760477 1.367173 6.964186 7.474500 5.977688 7.073355 7.610242 7.363689 4.487129 2.427998 2.755907 1.412119 2.322137 0.000000 2.653969 3.507437 3.018573 2.882807 6.997589 2.171846 2.839457 1.106208 3.498585 4.184626 2.632942 2.156752 4.206679 5.120862 4.997472 6.441052 6.345673 0.000000 2.705558 4.019308 3.297927 2.601695 6.841434 2.157912 3.568589 1.108133 2.768644 4.726132 4.024245 2.189742 4.002644 4.772629 4.982655 6.154203 6.308227 1.775644 0.000000 2.814245 3.773219 3.834004 4.159443 7.933974 2.171979 3.562395 2.730623 1.105042 4.110025 4.788984 3.379696 5.317418 6.267101 5.899149 7.493197 7.201075 3.730430 2.485481 0.000000 3.463312 3.796955 2.721816 3.966795 7.303775 2.186398 2.996136 2.908393 1.104035 2.970076 4.236925 2.898225 4.887700 6.099361 5.042571 7.165799 6.332629 3.911774 3.267174 1.796268 0.000000 2.646346 2.820619 4.169817 5.295629 8.997380 2.170819 2.812605 3.495960 1.102163 2.920884 4.314416 4.160757 6.423656 7.569312 6.730487 8.744929 8.063829 4.312760 3.714355 1.783021 1.796331 0.000000 4.080528 2.798297 4.374002 6.415885 9.629087 3.576868 2.164596 4.733699 4.038999 1.105049 2.758851 5.025247 7.326188 8.694178 7.174527 9.705153 8.438025 4.905722 5.656499 5.124124 4.059104 3.793962 0.000000 3.587138 2.755689 3.934330 5.856470 9.164011 2.861367 2.190614 4.209573 2.655040 1.100943 3.506216 4.496685 6.800896 8.144321 6.724749 9.184069 8.013707 4.761068 4.927620 3.729981 2.610065 2.250421 1.785653 0.000000 4.180750 3.478677 2.797992 5.037830 7.945276 3.059779 2.158501 3.887548 3.332739 1.104303 2.804171 3.696291 5.776782 7.181889 5.490749 8.103441 6.724905 4.285169 4.851888 4.398779 2.938874 3.497382 1.792516 1.794595 0.000000 2.823997 2.652266 3.970507 4.780513 8.544979 2.819336 2.185985 2.907726 4.321598 3.493772 1.103487 3.747566 5.936390 6.991095 6.380815 8.197122 7.706897 2.194812 3.758887 4.948281 4.772147 4.722235 3.730300 4.345999 3.840714 0.000000 3.762096 2.804615 4.314450 5.819670 9.205016 3.552764 2.163714 4.108697 4.782825 2.721290 1.103999 4.598926 6.804677 8.025309 6.900993 9.102704 8.176375 3.700629 5.101029 5.677750 5.028767 4.933234 2.476619 3.734705 3.074724 1.780557 0.000000 3.803993 3.468190 2.757545 4.192125 7.419827 3.012588 2.184658 3.007778 4.245524 2.864337 1.104695 3.058497 5.064726 6.296614 5.146198 7.330469 6.416219 2.663349 4.097583 5.045387 4.260204 4.770789 3.200543 3.878218 2.683348 1.806391 1.789470 0.000000 4.856753 5.957004 3.222311 1.023651 4.776482 3.967771 5.085435 2.512085 4.449924 6.027500 5.126156 2.063541 2.075483 2.546570 3.382488 3.949725 4.503243 2.820497 2.271748 4.201389 4.432266 5.534903 6.972737 6.381804 5.748991 4.931804 6.213176 4.704046 0.000000 7.188753 8.283882 4.921502 2.673871 3.424904 6.275140 7.328132 4.839126 6.597633 8.139981 7.231955 4.069538 2.199103 1.096723 3.445689 2.173547 3.851682 5.038070 4.551359 6.254417 6.394298 7.695949 9.080625 8.499552 7.684472 7.043771 8.274094 6.624591 2.338812 0.000000 6.527735 6.855836 2.225649 2.775175 3.438980 5.063614 5.403242 4.347366 5.212575 5.432323 5.405570 2.822362 2.186801 3.436162 1.090044 3.866015 2.187138 4.802159 4.928562 5.567445 4.439817 6.135007 6.259725 5.860719 4.538401 5.908640 6.190611 4.498908 3.778283 4.365311 0.000000 9.467023 10.412149 6.397189 4.609829 2.092929 8.375591 9.269250 7.026237 8.570126 9.835384 9.100398 5.926407 3.437950 2.177904 3.871807 1.095694 3.301268 7.248199 6.897507 8.313800 8.125505 9.660171 10.746974 10.210140 9.168543 9.065783 10.062675 8.301945 4.657883 2.507073 4.961054 0.000000 9.005601 9.375426 4.746703 4.667922 2.089305 7.557975 7.912234 6.717614 7.609980 7.855396 7.800823 5.190537 3.426338 3.851378 2.174322 3.299316 1.095847 7.099239 7.146784 7.839568 6.771812 8.532664 8.616632 8.254373 6.882916 8.260985 8.518205 6.810882 5.489651 4.946667 2.521890 4.173405 0.000000 C12H16N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:10,11,9,14,15,16,17,8,13,12,7,6,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.2,15.1/rA:33OOO1NN2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;;s1;s2s6;s6;s6;s7;s7;s3s4s8;s4;s13;s13;s5s14;s5s15;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2980113 0.1948367 0.1852577 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= 9045 NPrTT= 46158 LenC2= 8016 LenP2D= 26238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.52D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 193 193 194 194 194 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -800.617834229734 -800.552795830188 0.065038399546 -800.815333596293 -0.262537766105 -800.800376722466 0.014956873827 -800.897639987762 -0.097263265296 -800.945351970447 -0.047711982685 -800.945912667945 -0.000560697498 -800.946795005272 -0.000882337327 -800.946833395556 -0.000038390284 -800.946835666101 -0.000002270545 -800.946787935581 0.000047730520 -800.946787947456 -0.000000011875 -800.946788216341 -0.000000268885 -800.946788352135 -0.000000135794 -800.946788379045 -0.000000026910 -800.946788381400 -0.000000002355 -800.946788381560 -0.000000000160 -800.946788381600 -0.000000000040 -800.946788381598 0.000000000002 -800.946788382 19 7.971665482709e+02 -4.260969510701e+03 1.466856380637e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389146. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 3.55D+02 1.10D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 1.47D+02 2.70D+00. 99 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 8.32D-01 1.11D-01. 99 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 1.03D-03 4.35D-03. 64 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 1.47D-07 4.65D-05. 9 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 3.88D-12 1.59D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 1.02D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 471 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.848 -3.560 148.810 1.148 6.627 100.223 355.267 -10.206 314.867 2.960 26.375 154.349 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2070.199S 2017-07-17T06:35:36.000+02:00 -18.80614 -18.80226 -18.77048 -14.07479 -14.00539 -10.04034 -9.98826 -9.98070 -9.97215 -9.94954 -9.94605 -9.93774 -9.93473 -9.92355 -9.89629 -9.89297 -9.89145 -1.00022 -0.98439 -0.89712 -0.86988 -0.80989 -0.75905 -0.74131 -0.70667 -0.69243 -0.66515 -0.63093 -0.61237 -0.59528 -0.57033 -0.54902 -0.51880 -0.47929 -0.46629 -0.45354 -0.44484 -0.44194 -0.42893 -0.42303 -0.41373 -0.40573 -0.39709 -0.38463 -0.38139 -0.37621 -0.36454 -0.35678 -0.35345 -0.35043 -0.34200 -0.33904 -0.33643 -0.31333 -0.30648 -0.29252 -0.28139 -0.26916 -0.25299 -0.23886 -0.23523 -0.20956 -0.18446 -0.08757 -0.08305 -0.06217 -0.03519 0.00742 0.02722 0.06971 0.07446 0.07744 0.08253 0.09628 0.09988 0.11468 0.12191 0.12686 0.12764 0.13163 0.13448 0.13815 0.14084 0.15165 0.15627 0.15792 0.17158 0.17611 0.17932 0.19183 0.19788 0.20464 0.20670 0.21752 0.22342 0.23910 0.24673 0.25157 0.25528 0.26779 0.27938 0.27988 0.28662 0.30565 0.30661 0.31532 0.31654 0.31975 0.32764 0.33170 0.33873 0.34505 0.35659 0.36284 0.36983 0.38544 0.38905 0.39673 0.40424 0.41054 0.41651 0.42707 0.43229 0.44196 0.44517 0.44855 0.47766 0.49016 0.50170 0.52611 0.54281 0.54575 0.55431 0.57891 0.60066 0.60355 0.60950 0.62203 0.63865 0.66116 0.67428 0.68344 0.70458 0.74549 0.77970 0.78758 0.80666 0.81710 0.84374 0.84746 0.85852 0.87738 0.89703 0.90650 0.91498 0.92554 0.93736 0.96108 0.96791 0.99546 0.99777 1.00931 1.05253 1.06857 1.07755 1.09185 1.11235 1.12420 1.13350 1.15235 1.16006 1.17317 1.18531 1.20819 1.22858 1.24793 1.28048 1.33875 1.35331 1.41173 1.44559 1.48247 1.60000 1.75815 1.82428 22.29471 22.39700 22.45823 22.50833 22.53914 22.58589 22.61204 22.63974 22.64744 22.65546 22.66567 22.69304 31.46894 31.50795 41.47940 41.52047 41.55640 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 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.207728 -0.206667 -0.253695 -0.442373 -0.012326 0.296122 0.296219 -0.639793 -0.752629 -0.721902 -0.736327 0.231776 0.485820 -0.373760 -0.283152 -0.307091 -0.337185 0.279458 0.242791 0.215183 0.244241 0.248385 0.221089 0.236385 0.250498 0.231171 0.227950 0.235799 0.316308 0.224985 0.302078 0.244277 0.244093 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 O O O N N C C C C C C C C C C C C -0.207728 -0.206667 -0.253695 -0.126065 -0.012326 0.296122 0.296219 -0.117543 -0.044820 -0.013929 -0.041408 0.231776 0.485820 -0.148774 0.018926 -0.062815 -0.093092 0.00000 4.63120867e-01 -6.97782092e-01 -1.54661627e-01 2.12848124e+02 -3.55950013e+00 1.48809927e+02 1.14783917e+00 6.62665455e+00 1.00223243e+02 -20.2832 -11.1865 -6.7720 -0.0005 -0.0003 0.0002 7.4333 38.2146 50.8614 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.6825 38.1677 50.6957 82.5530 88.5259 118.4196 145.1548 165.8676 221.7308 232.6711 239.9472 250.3888 271.5096 283.1756 328.1476 337.8317 343.2444 367.9055 375.0799 377.1178 455.4171 486.8878 520.5900 537.7651 582.6961 626.2718 658.2006 658.6281 680.7681 713.6125 740.7100 748.6208 818.8000 830.2023 835.0458 840.5865 878.6090 905.3312 922.4499 936.2675 939.9576 956.1854 957.4335 977.0845 986.1067 987.6103 1057.7426 1071.0768 1090.4719 1099.5511 1139.8140 1172.7781 1203.0772 1211.2016 1218.7500 1264.1829 1266.6883 1309.1614 1312.8644 1328.6791 1336.2648 1373.6196 1382.1652 1387.8494 1401.6776 1435.7097 1450.6224 1459.0494 1464.8391 1468.8023 1477.2715 1477.6680 1486.3071 1495.1167 1577.6666 1584.9396 1623.6128 2988.2402 2989.9129 2992.5526 2996.4996 3045.8274 3084.2204 3087.0166 3091.8136 3096.1416 3106.1018 3114.0190 3122.3067 3139.3117 3148.5099 3208.9765 3518.4760 4.7989 4.0332 4.6617 5.7091 4.6170 4.3751 1.1591 4.1699 2.7320 1.9400 1.2608 4.7417 3.2195 1.7143 2.5066 4.2019 3.4490 2.2246 2.5720 3.6968 2.5146 3.5250 3.4281 4.2381 3.5233 4.1823 2.7843 1.6052 3.8191 7.6405 3.3161 4.0645 9.9391 1.5269 4.5097 3.2096 1.2603 2.7522 1.6807 1.9795 2.9254 1.4152 6.7184 1.6977 1.3926 1.3127 2.1196 1.9582 1.5522 1.7004 2.0192 2.8075 3.4389 1.9877 1.3296 2.1979 2.7597 2.6848 3.1633 2.1562 1.7746 1.2808 1.2326 1.2120 1.9763 1.0866 1.0521 1.0538 1.8525 1.0825 1.0558 1.1026 2.4260 1.0734 5.2353 4.7160 4.7510 1.0582 1.0354 1.0382 1.0367 1.0980 1.0994 1.0990 1.0984 1.1004 1.1000 1.0990 1.0881 1.0908 1.0980 1.0950 1.0765 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