Gaussian 09 GINC-KIMIK2022 CBGUSER 000283038 EM64L-G09RevD.01 30-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 268.14479999999986 0 1 AuxInfo=1/0/N:13,15,14,16,17,18,11,12,19,20,5,6,7,8,9,10,1,3,2,4/E:(1,3)(2,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.1,18.1,20.1/rA:32O1OO1O1NNNNNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s6;s2;s4;;;s11;s11;s12s13;s12s14;s5s11;s6s12;s1s7s9;s3s8s10;s13;s14;s15;s16;s17;s18;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15208.inp" -scrdir="/scratch/" chk=000283038.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 000283038 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 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 19 9 32 20 10 7 17 27 8 18 28 19 29 20 30 19 31 20 13 14 17 15 16 18 15 21 16 22 23 24 25 26 1.2139 1.4104 1.0203 1.2099 1.172 1.4139 1.4373 1.0402 1.4142 1.4388 1.041 1.4283 1.0289 1.4049 1.0239 1.4545 1.029 1.5157 1.4667 1.4696 1.3577 1.4668 1.4698 1.3575 1.3467 1.0911 1.346 1.0903 1.091 1.0902 1.0952 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 17 8 8 18 5 5 19 6 6 20 2 2 19 4 13 13 14 15 15 16 11 11 15 11 11 16 12 12 13 12 12 14 5 5 11 6 6 12 1 1 7 3 3 8 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 17 27 27 18 28 28 19 29 29 20 30 30 19 31 31 20 14 17 17 16 18 18 15 21 21 16 22 22 13 23 23 14 24 24 11 25 25 12 26 26 7 9 9 8 10 10 104.9196 115.898 109.0527 112.8268 114.7609 109.3764 112.456 119.9192 111.4809 119.3511 122.2995 112.5914 122.4274 110.4451 102.7074 116.7428 120.2242 116.1867 124.0819 119.7274 116.1848 124.0938 119.7167 121.9371 117.3206 120.7418 121.8829 116.9719 121.145 121.934 117.3236 120.7416 121.8733 116.9617 121.1648 123.6412 115.0256 120.9561 123.6463 114.8677 121.1156 123.2549 121.6883 115.0236 124.2676 120.6992 114.9704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 17 17 27 27 7 7 27 27 18 18 28 28 8 8 28 28 5 5 29 29 6 6 30 30 2 2 31 31 4 4 14 14 17 17 13 13 17 17 13 13 14 14 16 16 18 18 15 15 18 18 15 15 16 16 11 11 21 21 11 11 22 22 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 9 9 7 7 7 7 17 17 17 17 8 8 8 8 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 15 15 15 15 16 16 16 16 19 31 19 29 19 29 11 25 11 25 20 30 20 30 12 26 12 26 1 9 1 9 3 10 3 10 1 7 1 7 3 8 15 21 15 21 16 22 16 22 5 25 5 25 13 23 13 23 14 24 14 24 6 26 6 26 12 23 12 23 12 24 12 24 65.4341 -169.3711 -70.7203 75.8128 57.8835 -155.5834 151.9143 -35.0919 25.1817 -161.8245 -77.0209 84.8114 50.4325 -147.7351 150.104 -36.8297 24.2321 -162.7017 -14.3264 163.6049 -158.2599 19.6715 -9.1695 167.9555 -169.2285 7.8966 -26.0617 155.9713 -142.8519 39.1811 -92.9342 89.8288 0.0627 179.7916 179.326 -0.9451 0.1674 179.982 -179.1299 0.6846 -9.1058 178.2992 170.1329 -2.462 -0.1755 179.4998 179.0278 -1.2969 0.4055 -179.7647 -178.8349 0.995 -9.1532 178.197 170.0236 -2.6262 -0.0458 -179.7101 -179.7656 0.5701 -0.4081 179.7691 179.785 -0.0378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 192 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 7986 LenP2D= 25680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.05D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00545 0.00835 0.00952 0.01121 0.01156 0.01194 0.01209 0.01278 0.01296 0.01322 0.01414 0.01429 0.01707 0.01716 0.01871 0.01887 0.01945 0.01963 0.01992 0.02063 0.02263 0.02278 0.02468 0.02634 0.02775 0.03735 0.04846 0.04936 0.11403 0.15075 0.15216 0.15387 0.15830 0.15996 0.15999 0.16000 0.16010 0.16027 0.16152 0.19506 0.19809 0.21546 0.21961 0.22002 0.22014 0.22128 0.22448 0.22898 0.22933 0.23765 0.24381 0.24592 0.24989 0.25141 0.25693 0.26011 0.28585 0.34004 0.34215 0.34253 0.34693 0.34708 0.34782 0.34802 0.34876 0.35966 0.36030 0.37676 0.39261 0.39925 0.40998 0.41166 0.41331 0.42165 0.42883 0.42979 0.43286 0.43959 0.44373 0.45926 0.47297 0.48748 0.52225 0.53467 0.54681 0.56861 0.93003 0.95032 0.99099 RFO step: Lambda=-8.60974275D-07. 1 2 3 0.00226645 0.00000453 0.00000000 0.00000532 0.00000504 0.00000504 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 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 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 2.40635 2.73493 1.90800 2.40656 2.48599 2.63357 2.63622 1.93399 2.59380 2.58490 1.95319 2.66269 1.93068 2.62837 1.94705 2.60766 1.92356 2.79060 2.75227 2.74987 2.64302 2.74737 2.74378 2.66172 2.61274 2.07320 2.61044 2.07271 2.07337 2.07284 2.06795 2.06908 1.76902 2.09372 2.01683 2.09633 2.18910 1.91495 2.17907 2.09741 2.04435 2.13923 2.04898 2.16775 2.06643 2.03487 1.93668 2.26835 1.95795 2.03665 2.16000 2.08653 2.04087 2.15763 2.08468 2.12235 2.09600 2.06475 2.12292 2.06851 2.09173 2.12091 2.09777 2.06450 2.12266 2.06975 2.09077 2.18472 1.98890 2.10929 2.17140 2.01910 2.09269 2.16163 2.09815 2.02320 2.11579 2.18732 1.98008 0.15945 3.02086 -1.49998 1.71089 1.23256 -1.83976 3.05524 -0.11193 0.34138 -2.82579 -3.12542 0.02544 0.00476 -3.12757 3.13385 -0.00701 0.00535 -3.13551 -0.03308 3.08641 3.03535 -0.12834 0.00088 3.14071 3.13377 -0.00958 -0.13768 3.02515 -2.93562 0.22721 -3.13482 0.00862 0.00359 -3.12295 -3.13467 0.02197 -0.00524 -3.14005 3.13318 -0.00163 -0.00013 -3.11450 -3.13831 0.03051 -0.00303 3.13463 -3.14033 -0.00267 0.00139 -3.14127 3.13888 -0.00378 -0.00177 3.13906 -3.13897 0.00186 0.00048 -3.13725 3.12728 -0.01045 0.00280 -3.13771 3.13752 -0.00299 0.00010 -0.00005 0.00012 -0.00018 -0.00017 -0.00001 -0.00002 -0.00001 0.00023 -0.00012 0.00017 -0.00004 0.00000 0.00004 -0.00010 0.00004 -0.00001 0.00012 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00006 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00011 0.00004 -0.00002 -0.00001 -0.00004 0.00000 0.00004 -0.00005 -0.00001 0.00006 -0.00007 -0.00008 0.00015 -0.00005 -0.00004 0.00009 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00005 0.00006 -0.00001 -0.00002 0.00005 -0.00003 -0.00007 -0.00004 0.00012 0.00001 -0.00016 0.00015 -0.00002 -0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 0.00005 0.00005 0.00003 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00002 0.00008 0.00005 0.00008 0.00005 -0.00004 -0.00003 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00021 0.00006 -0.00012 -0.00002 0.00007 -0.00009 -0.00001 0.00020 0.00009 0.00001 0.00003 0.00001 -0.00019 -0.00009 0.00000 0.00004 0.00063 -0.00005 -0.00004 0.00003 -0.00002 -0.00001 -0.00004 0.00005 -0.00002 0.00001 -0.00002 -0.00003 -0.00002 0.00001 -0.00002 0.00028 0.00008 -0.00008 0.00015 -0.00010 0.00012 -0.00008 -0.00005 -0.00010 0.00022 0.00007 -0.00020 0.00004 -0.00013 -0.00013 -0.00025 -0.00006 0.00004 -0.00007 0.00003 0.00001 -0.00004 0.00003 -0.00002 0.00008 -0.00007 -0.00002 0.00008 -0.00006 -0.00001 0.00007 -0.00006 0.00000 0.00005 -0.00005 -0.00001 0.00009 -0.00008 -0.00007 -0.00003 0.00009 -0.00013 0.00005 0.00008 0.00030 -0.00017 -0.00014 0.00208 0.00050 0.00026 -0.00069 0.00066 -0.00029 0.00010 0.00012 -0.00026 -0.00023 0.00441 0.00625 0.00212 0.00395 -0.00078 -0.00109 0.00186 0.00155 -0.00097 -0.00088 0.00001 0.00010 0.00101 0.00074 -0.00076 -0.00103 -0.00167 -0.00175 0.00023 0.00015 0.00125 0.00153 -0.00005 -0.00016 0.00000 -0.00012 0.00003 0.00001 -0.00001 -0.00004 -0.00005 -0.00008 0.00000 -0.00003 0.00004 0.00029 0.00014 0.00038 -0.00005 -0.00004 -0.00015 -0.00013 0.00003 0.00035 0.00013 0.00045 0.00001 -0.00023 0.00013 -0.00012 0.00002 0.00000 0.00005 0.00003 0.00007 -0.00017 0.00024 -0.00022 0.00002 -0.00020 -0.00012 -0.00007 0.00020 -0.00041 0.00031 -0.00006 -0.00001 -0.00012 -0.00017 -0.00001 -0.00006 0.00048 0.00007 -0.00005 0.00008 -0.00001 -0.00006 0.00017 -0.00004 -0.00003 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00087 0.00046 0.00008 0.00026 0.00019 -0.00039 0.00024 -0.00018 0.00002 0.00042 -0.00032 -0.00039 0.00072 -0.00018 -0.00043 0.00071 -0.00012 -0.00005 -0.00008 0.00013 -0.00002 0.00001 0.00002 0.00005 -0.00011 0.00005 -0.00001 0.00004 -0.00003 -0.00002 -0.00002 0.00005 0.00006 -0.00001 -0.00004 -0.00021 0.00032 -0.00010 -0.00009 0.00033 -0.00024 -0.00031 -0.00015 0.00047 -0.00001 -0.00049 0.00050 -0.00176 -0.00132 0.00104 -0.00318 0.00315 -0.00107 0.00298 0.00371 0.00081 0.00153 -0.00455 -0.00562 -0.00072 -0.00180 0.00154 0.00062 -0.00284 -0.00376 -0.00168 -0.00116 0.00276 0.00328 0.00100 0.00162 0.00200 0.00263 -0.00009 -0.00058 -0.00037 -0.00087 -0.00132 -0.00198 0.00011 0.00054 0.00019 0.00061 -0.00011 -0.00003 -0.00017 -0.00010 0.00119 0.00041 0.00126 0.00048 -0.00003 -0.00043 0.00003 -0.00036 0.00004 -0.00003 -0.00002 -0.00010 -0.00131 -0.00035 -0.00124 -0.00028 -0.00005 0.00034 -0.00047 -0.00008 0.00003 0.00010 -0.00004 0.00003 0.00005 0.00005 0.00030 -0.00034 0.00001 -0.00014 -0.00020 -0.00008 0.00040 -0.00033 0.00032 -0.00002 0.00000 -0.00030 -0.00026 0.00000 -0.00003 0.00111 0.00001 -0.00010 0.00011 -0.00003 -0.00007 0.00013 0.00001 -0.00005 0.00001 -0.00004 -0.00005 -0.00002 0.00000 0.00000 -0.00059 0.00054 0.00000 0.00041 0.00010 -0.00026 0.00017 -0.00023 -0.00008 0.00063 -0.00022 -0.00056 0.00078 -0.00031 -0.00055 0.00047 -0.00018 -0.00001 -0.00015 0.00016 -0.00001 -0.00004 0.00005 0.00003 -0.00002 -0.00002 -0.00002 0.00012 -0.00009 -0.00004 0.00005 -0.00001 0.00005 0.00004 -0.00010 -0.00021 0.00041 -0.00018 -0.00016 0.00031 -0.00014 -0.00044 -0.00009 0.00055 0.00029 -0.00066 0.00036 0.00032 -0.00081 0.00130 -0.00387 0.00381 -0.00136 0.00308 0.00383 0.00055 0.00130 -0.00014 0.00064 0.00138 0.00216 0.00076 -0.00046 -0.00099 -0.00221 -0.00265 -0.00204 0.00278 0.00339 0.00199 0.00235 0.00125 0.00161 -0.00176 -0.00234 -0.00013 -0.00071 -0.00007 -0.00045 0.00007 0.00038 0.00019 0.00050 -0.00007 -0.00003 -0.00019 -0.00014 0.00113 0.00033 0.00126 0.00045 0.00001 -0.00014 0.00017 0.00002 -0.00001 -0.00007 -0.00017 -0.00023 -0.00127 0.00000 -0.00110 0.00016 -0.00004 0.00011 -0.00034 -0.00020 0.00005 0.00011 0.00000 0.00006 2.40640 2.73498 1.90830 2.40622 2.48600 2.63343 2.63602 1.93391 2.59420 2.58457 1.95351 2.66267 1.93068 2.62807 1.94680 2.60766 1.92353 2.79171 2.75229 2.74978 2.64313 2.74734 2.74371 2.66185 2.61275 2.07316 2.61045 2.07267 2.07332 2.07282 2.06795 2.06908 1.76843 2.09426 2.01683 2.09674 2.18920 1.91469 2.17925 2.09718 2.04427 2.13986 2.04875 2.16718 2.06721 2.03456 1.93614 2.26881 1.95777 2.03664 2.15986 2.08669 2.04086 2.15759 2.08473 2.12238 2.09598 2.06473 2.12289 2.06863 2.09164 2.12087 2.09782 2.06448 2.12272 2.06980 2.09067 2.18450 1.98930 2.10911 2.17124 2.01940 2.09255 2.16118 2.09806 2.02375 2.11608 2.18666 1.98044 0.15977 3.02004 -1.49868 1.70702 1.23636 -1.84112 3.05832 -0.10809 0.34193 -2.82449 -3.12556 0.02608 0.00614 -3.12541 3.13460 -0.00748 0.00436 -3.13772 -0.03573 3.08437 3.03813 -0.12496 0.00288 -3.14012 3.13502 -0.00797 -0.13944 3.02281 -2.93575 0.22650 -3.13489 0.00817 0.00366 -3.12257 -3.13448 0.02247 -0.00531 -3.14007 3.13299 -0.00178 0.00100 -3.11417 -3.13705 0.03096 -0.00302 3.13449 -3.14016 -0.00265 0.00138 -3.14134 3.13871 -0.00401 -0.00304 3.13905 -3.14007 0.00203 0.00044 -3.13715 3.12694 -0.01065 0.00285 -3.13760 3.13752 -0.00293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000054 0.007035 0.002266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.347908e-06 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 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 19 9 32 20 10 7 17 27 8 18 28 19 29 20 30 19 31 20 13 14 17 15 16 18 15 21 16 22 23 24 25 26 1.2734 1.4473 1.0097 1.2735 1.3155 1.3936 1.395 1.0234 1.3726 1.3679 1.0336 1.409 1.0217 1.3909 1.0303 1.3799 1.0179 1.4767 1.4564 1.4552 1.3986 1.4538 1.4519 1.4085 1.3826 1.0971 1.3814 1.0968 1.0972 1.0969 1.0943 1.0949 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 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 9 7 7 17 8 8 18 5 5 19 6 6 20 2 2 19 4 13 13 14 15 15 16 11 11 15 11 11 16 12 12 13 12 12 14 5 5 11 6 6 12 1 1 7 3 3 8 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 17 27 27 18 28 28 19 29 29 20 30 30 19 31 31 20 14 17 17 16 18 18 15 21 21 16 22 22 13 23 23 14 24 24 11 25 25 12 26 26 7 9 9 8 10 10 101.3572 119.9613 115.5557 120.1111 125.4262 109.7186 124.8517 120.1728 117.1328 122.5688 117.3978 124.2027 118.3975 116.5895 110.9639 129.9666 112.1822 116.6914 123.759 119.5493 116.9333 123.6228 119.4435 121.6015 120.0918 118.3012 121.6343 118.5171 119.8475 121.5192 120.1934 118.287 121.6195 118.5881 119.7923 125.1751 113.9554 120.8533 124.4119 115.6857 119.9024 123.852 120.2151 115.9208 121.2256 125.324 113.4503 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002 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 32 32 17 17 27 27 7 7 27 27 18 18 28 28 8 8 28 28 5 5 29 29 6 6 30 30 2 2 31 31 4 4 14 14 17 17 13 13 17 17 13 13 14 14 16 16 18 18 15 15 18 18 15 15 16 16 11 11 21 21 11 11 22 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 9 9 7 7 7 7 17 17 17 17 8 8 8 8 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 15 15 15 15 16 16 16 19 31 19 29 19 29 11 25 11 25 20 30 20 30 12 26 12 26 1 9 1 9 3 10 3 10 1 7 1 7 3 8 15 21 15 21 16 22 16 22 5 25 5 25 13 23 13 23 14 24 14 24 6 26 6 26 12 23 12 23 12 24 12 9.1356 173.0823 -85.9426 98.0267 70.6203 -105.4104 175.0524 -6.4129 19.5595 -161.9058 -179.0731 1.4575 0.2726 -179.1968 179.5561 -0.4018 0.3067 -179.6513 -1.8954 176.8385 173.9126 -7.3536 0.0507 -180.0503 179.5518 -0.5491 -7.8882 173.3286 -168.1986 13.0182 -179.6119 0.4939 0.206 -178.9317 -179.6034 1.2589 -0.3001 -179.9114 179.5178 -0.0936 -0.0076 -178.4478 -179.8118 1.748 -0.1737 179.601 -179.9277 -0.153 0.0799 -179.9813 179.8446 -0.2166 -0.1014 179.8548 -179.8495 0.1068 0.0274 -179.7514 179.18 -0.5988 0.1604 -179.7777 179.7667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.14479999999986 AuxInfo=1/0/N:13,15,14,16,17,18,11,12,19,20,5,6,7,8,9,10,1,3,2,4/E:(1,3)(2,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.1,18.1,20.1/rA:32O1OO1O1NNNNNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s6;s2;s4;;;s11;s11;s12s13;s12s14;s5s11;s6s12;s1s7s9;s3s8s10;s13;s14;s15;s16;s17;s18;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.653698 0.000000 9.753090 12.384710 0.000000 12.451195 15.100645 3.103636 0.000000 2.820831 4.805617 8.187331 11.160777 0.000000 8.141447 10.764723 2.853887 4.511879 7.301626 0.000000 2.327021 3.613226 9.586849 12.537964 1.413919 8.570183 0.000000 9.536343 12.164644 2.313378 3.150068 8.552550 1.414235 9.862261 0.000000 2.333204 1.410428 11.631081 14.447937 3.727410 10.207290 2.431694 11.575937 0.000000 11.661075 14.296407 2.373576 1.171988 10.289921 3.791048 11.669434 2.463510 13.588062 0.000000 3.996103 6.392987 6.401724 9.208615 2.464034 5.215314 3.648518 6.452265 5.458808 8.259459 0.000000 6.330287 8.891376 4.081365 6.519540 5.214778 2.465240 6.470016 3.631712 8.157492 5.566023 2.898390 0.000000 4.311029 6.910365 5.493516 8.320614 2.982086 4.325928 4.273034 5.598163 6.148262 7.480254 1.466698 2.460626 0.000000 5.107484 7.366296 6.211277 8.805525 3.792074 4.918924 4.844775 6.042619 6.426008 7.769050 1.469639 2.461973 2.492688 0.000000 5.457260 8.092717 4.344998 7.041561 4.325156 2.983190 5.614551 4.257297 7.407572 6.217272 2.460567 1.466807 1.346670 2.833088 0.000000 6.107509 8.486830 5.221427 7.607668 4.918115 3.793268 6.060852 4.827158 7.640568 6.560913 2.461986 1.469754 2.833150 1.346042 2.492851 0.000000 3.268624 5.385335 7.631957 10.510795 1.437313 6.555942 2.416667 7.798431 4.302150 9.563002 1.357721 4.255413 2.495283 2.445841 3.712639 3.679113 0.000000 7.561896 10.133875 3.364294 5.361711 6.555477 1.438802 7.815902 2.403060 9.460254 4.416955 4.255155 1.357519 3.712571 3.678815 2.495341 2.445637 5.611597 0.000000 1.213856 2.353299 10.217108 13.040939 2.460458 8.838316 1.428320 10.201516 1.454486 12.202368 4.184419 6.842050 4.737009 5.300387 6.004417 6.458985 3.119685 8.145413 0.000000 10.182139 12.824770 1.209927 2.336534 8.851206 2.469208 10.224449 1.404864 12.134843 1.515719 6.872373 4.225367 6.009737 6.513870 4.740217 5.364133 8.175322 3.174817 10.735754 0.000000 3.922375 6.496843 5.999697 8.862433 2.654320 4.999220 3.883420 6.256776 5.803319 8.109179 2.193303 3.456487 1.091068 3.475511 2.122753 3.923542 2.732761 4.613542 4.351897 6.609552 0.000000 5.336386 7.317147 7.122709 9.651501 4.073912 5.884958 4.913320 6.946904 6.302620 8.574855 2.191351 3.460158 3.471828 1.090279 3.922444 2.125699 2.645566 4.569407 5.364828 7.401696 4.363495 0.000000 5.991852 8.643297 3.910326 6.524961 4.998368 2.655801 6.272019 3.870310 8.058011 5.838364 3.456299 2.193341 2.122655 3.923360 1.090952 3.475581 4.613426 2.733025 6.622808 4.324580 2.462069 5.013055 0.000000 7.006700 9.284175 5.470641 7.550470 5.884195 4.075083 6.965437 4.896314 8.433769 6.457760 3.460222 2.191309 3.922460 2.125873 3.471887 1.090243 4.569814 2.645199 7.336595 5.447950 5.013195 2.474142 4.363456 0.000000 3.645298 5.347626 8.385368 11.214879 2.144129 7.292647 2.622645 8.501177 4.156666 10.213926 2.138406 4.888675 3.487524 2.671606 4.598097 4.014091 1.095246 6.214011 3.274241 8.886997 3.822792 2.401851 5.570489 4.718767 0.000000 8.300678 10.801628 3.769777 5.321960 7.294273 2.143546 8.521215 2.608104 10.098392 4.302696 4.890673 2.139811 4.599528 4.016506 3.488549 2.674067 6.216432 1.095161 8.846750 3.360055 5.571825 4.721216 3.823102 2.404367 6.670351 0.000000 2.702066 4.946846 7.813871 10.754943 1.040192 6.884887 2.010318 8.155966 4.098708 9.958895 2.638022 5.039643 2.616269 4.095428 3.925781 5.033557 2.075547 6.324796 2.699198 8.480026 1.959879 4.601524 4.416378 6.075740 3.003536 7.174001 0.000000 7.775006 10.423334 2.700302 4.748549 6.875157 1.041016 8.160640 2.015112 9.880366 4.140305 5.029936 2.630713 3.915538 5.025270 2.606064 4.088775 6.315143 2.073191 8.468605 2.681505 4.406151 6.067820 1.949477 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7.025706 7.781436 8.074950 5.298313 9.679880 2.543574 12.469005 6.379356 6.981349 8.347679 8.824220 5.259355 10.307004 5.053613 10.036364 4.386035 12.171129 2.744646 0.000000 1.2308087 0.0826835 0.0823702 -14.08126 -14.08087 -14.07412 -14.07322 -14.06895 -10.04526 -10.03612 -9.94613 -9.94509 -9.92180 -9.92044 -9.91839 -9.91777 -9.90904 -9.90820 -1.14875 -1.03819 -1.01798 -0.99399 -0.94644 -0.94087 -0.81229 -0.80432 -0.78330 -0.75676 -0.71627 -0.69633 -0.68485 -0.64998 -0.59280 -0.58918 -0.58014 -0.55577 -0.55274 -0.53773 -0.50958 -0.49670 -0.49298 -0.48386 -0.47736 -0.46211 -0.44473 -0.43557 -0.42770 -0.42140 -0.41703 -0.39575 -0.39274 -0.38784 -0.37576 -0.37282 -0.36932 -0.36612 -0.35245 -0.35075 -0.32658 -0.30445 -0.29771 -0.29243 -0.27874 -0.26374 -0.25973 -0.24550 -0.24483 -0.22756 -0.20924 -0.17749 -0.15996 -0.14573 -0.08437 -0.04583 -0.03448 -0.03374 0.00097 0.01219 0.02742 0.03285 0.04252 0.04712 0.06294 0.06840 0.07343 0.09694 0.09807 0.10495 0.10675 0.12541 0.13922 0.15096 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13245 0.85924 0.97344 0.82970 1.22393 1.05803 1.13009 0.38059 0.35382 0.28703 1.13249 0.85927 0.96344 0.92836 1.21913 1.23637 0.93374 0.46482 0.45940 0.20595 1.13249 0.85919 0.97950 0.82895 1.22229 1.04221 1.13538 0.37364 0.35702 0.25435 1.13260 0.85891 0.99497 0.88388 1.20277 1.24203 0.89823 0.29527 0.30072 0.30275 1.15939 0.83090 0.84383 0.78024 0.82771 0.98197 1.20973 0.08554 0.12520 0.44929 1.15943 0.83085 0.84703 0.79159 0.82492 0.98083 1.20505 0.07532 0.13062 0.44262 1.15924 0.83112 0.83024 0.72568 0.87452 1.17687 1.01724 0.14274 0.42184 0.20197 1.15923 0.83116 0.83268 0.69572 0.88194 1.20385 0.99415 0.12932 0.47104 0.15703 1.15955 0.83070 0.86487 0.76820 0.92291 1.15849 0.89198 0.11608 0.44242 0.14597 1.16018 0.82977 0.94703 0.78598 0.91218 1.11501 0.75160 0.06477 0.23278 0.20160 1.17429 0.81404 0.75409 0.37644 0.90909 0.90123 0.82485 -0.09477 -0.35687 0.15995 1.17430 0.81404 0.75516 0.37523 0.90947 0.90408 0.81846 -0.09153 -0.34895 0.14725 1.17434 0.81397 0.75029 0.54313 0.92235 0.91364 0.79211 0.12547 0.10137 0.23500 1.17436 0.81401 0.75135 0.54015 0.92517 0.91019 0.79034 0.13718 0.12748 0.23610 1.17434 0.81398 0.74975 0.54213 0.92271 0.91434 0.79296 0.12636 0.10300 0.23185 1.17435 0.81401 0.75080 0.54091 0.92373 0.90811 0.79551 0.13546 0.12307 0.24299 1.17438 0.81407 0.75772 0.51538 0.92347 0.85949 0.80391 0.11143 0.16898 0.20779 1.17437 0.81409 0.75586 0.51969 0.91871 0.84661 0.82527 0.10104 0.14008 0.24201 1.17450 0.81433 0.80271 0.15454 0.86575 0.78898 0.84412 0.06387 0.14500 0.09616 1.17455 0.81411 0.81884 0.19521 0.88911 0.75778 0.84922 0.10678 0.15684 0.07817 0.52195 0.28310 0.51868 0.25786 0.52216 0.28460 0.51852 0.25701 0.51534 0.23375 0.51473 0.23063 0.49180 0.19883 0.49163 0.19982 0.49256 0.19865 0.48983 0.17956 0.49707 0.19238 0.46437 0.15189 -4.2932 2.3679 0.8485 4.9758 -127.7920 -110.0169 -116.5848 -4.8540 30.0619 1.8939 -9.6607 8.1143 1.5465 -4.8540 30.0619 1.8939 -246.1861 2.2981 44.3554 20.9055 89.6828 11.1761 -18.5579 3.8919 5.8316 5.1830 -15619.7530 -625.6200 -594.9345 -110.5670 832.7832 3.8833 17.0913 -213.1359 -5.8896 -2551.9468 -2063.9101 -220.6759 39.6850 -20.2565 10.1839 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.14479999999986 AuxInfo=1/0/N:13,15,14,16,17,18,11,12,19,20,5,6,7,8,9,10,1,3,2,4/E:(1,3)(2,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.1,18.1,20.1/rA:32O1OO1O1NNNNNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s6;s2;s4;;;s11;s11;s12s13;s12s14;s5s11;s6s12;s1s7s9;s3s8s10;s13;s14;s15;s16;s17;s18;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.680590 0.000000 10.707181 13.340665 0.000000 12.848458 15.499558 3.526700 0.000000 2.822920 4.833327 9.058058 11.267279 0.000000 9.058489 11.688410 2.685808 3.899225 7.370966 0.000000 2.367673 3.678012 10.438504 12.644266 1.393627 8.751421 0.000000 10.386158 13.027503 2.322242 2.527592 8.743345 1.372579 10.123099 0.000000 2.300923 1.447265 12.507330 14.674063 3.651924 10.811032 2.364191 12.171596 0.000000 12.536858 15.199052 2.444836 1.315531 10.929040 3.665399 12.318630 2.397909 14.374497 0.000000 4.443377 6.814963 7.328419 9.062681 2.479971 5.233512 3.729107 6.579623 5.777201 8.889361 0.000000 6.998318 9.545583 4.924119 6.175909 5.256501 2.456152 6.587483 3.736201 8.616270 6.105948 2.905840 0.000000 5.022892 7.530868 6.129942 8.267551 3.012443 4.368373 4.401335 5.740602 6.535387 7.919283 1.456441 2.475268 0.000000 5.426752 7.712856 7.357339 8.519135 3.783603 4.925556 4.872721 6.164349 6.733433 8.553910 1.455169 2.473753 2.478451 0.000000 6.256609 8.830436 4.854639 6.886723 4.393265 2.987716 5.779955 4.359311 7.884172 6.546948 2.478546 1.453845 1.382605 2.837229 0.000000 6.583230 8.984326 6.334122 7.187782 4.952504 3.756146 6.145083 4.904643 8.047486 7.302440 2.476768 1.451945 2.836680 1.381387 2.476709 0.000000 3.427460 5.566576 8.616330 10.459317 1.395029 6.617279 2.414576 7.970160 4.446400 10.263235 1.398626 4.303794 2.518198 2.465992 3.772000 3.736229 0.000000 8.325124 10.904090 4.049769 4.795500 6.649834 1.367870 7.990338 2.435499 10.008403 4.833198 4.313709 1.408522 3.777686 3.742004 2.522974 2.470359 5.711031 0.000000 1.273387 2.405518 11.139170 13.318031 2.429301 9.455896 1.409037 10.815083 1.379912 13.004600 4.511064 7.301758 5.197686 5.552270 6.535072 6.818757 3.250837 8.685790 0.000000 11.122098 13.776600 1.273497 2.319106 9.481394 2.361247 10.871576 1.390872 12.937324 1.476721 7.506563 4.812373 6.478153 7.284792 5.116788 6.106385 8.863606 3.659314 11.567353 0.000000 4.769919 7.214291 6.379909 8.881688 2.739766 5.019613 4.088263 6.367573 6.224171 8.391363 2.219711 3.457395 1.097092 3.483600 2.133893 3.933602 2.792004 4.654207 4.898501 6.919976 0.000000 5.466374 7.514344 8.386263 9.314823 4.075566 5.879686 4.919417 7.053661 6.556190 9.451460 2.201036 3.466151 3.473195 1.096833 3.934008 2.149287 2.680545 4.618688 5.514443 8.238523 4.396392 0.000000 6.861914 9.447201 4.019427 6.497543 5.042278 2.720331 6.427007 4.012557 8.531813 5.968951 3.460540 2.218539 2.133811 3.934313 1.097181 3.481841 4.649228 2.794607 7.173730 4.497401 2.422706 5.031043 0.000000 7.399635 9.719940 6.727618 7.024371 5.906592 4.049981 7.020833 4.980014 8.817823 7.336088 3.469001 2.198981 3.933522 2.148753 3.471249 1.096899 4.613626 2.682173 7.645851 6.295556 5.030385 2.472278 4.394178 0.000000 3.536139 5.328892 9.501543 11.103840 2.093632 7.345622 2.546776 8.665175 4.213373 11.010667 2.173365 4.934251 3.505902 2.697516 4.650959 4.075591 1.094311 6.310344 3.230815 9.652322 3.879588 2.445689 5.605274 4.762918 0.000000 8.961578 11.491143 4.682122 4.598723 7.366152 2.090025 8.657436 2.641361 10.610797 4.933765 4.930518 2.172652 4.647186 4.065141 3.504116 2.686648 6.296279 1.094912 9.324184 4.015746 5.602602 4.750492 3.881209 2.430844 6.747280 0.000000 2.978511 5.153712 8.529344 10.973283 1.023424 7.084428 2.054300 8.449076 4.109550 10.530749 2.747739 5.193515 2.769361 4.175890 4.113059 5.164123 2.103806 6.531589 2.838727 9.063497 2.171049 4.675015 4.572889 6.195116 3.000432 7.355965 0.000000 8.819977 11.453248 2.168974 4.383684 7.107475 1.033581 8.497579 1.977268 10.578873 3.837911 5.208256 2.772351 4.110130 5.189163 2.765876 4.205220 6.534894 2.134293 9.212815 2.375827 4.557572 6.224316 2.138851 4.711859 7.376091 3.047421 6.694871 0.000000 3.284907 4.022434 10.983862 13.207086 2.069951 9.323195 1.021672 10.690610 2.593643 12.875680 4.325476 7.166742 4.994923 5.424740 6.363195 6.704716 3.021391 8.564148 2.139879 11.429676 4.653651 5.416460 6.993091 7.557863 3.035093 9.222101 2.724009 9.062730 0.000000 10.950305 13.573215 3.230865 2.080237 9.349343 2.129669 10.709125 1.030335 12.724513 2.508968 7.064455 4.159836 6.391466 6.451120 5.034195 5.110851 8.462928 2.757279 11.384869 2.087871 7.120047 7.234800 4.849950 4.960777 9.061996 2.530106 9.138964 2.936515 11.277064 0.000000 3.263966 2.045689 13.090465 15.297110 4.091014 11.413377 2.703506 12.782287 1.017902 14.985958 6.319402 9.205816 7.081405 7.286287 8.454193 8.625085 4.944661 10.610922 2.178248 13.539886 6.732175 7.079534 9.092853 9.394105 4.669351 11.217341 4.593478 11.167748 2.529515 13.343483 0.000000 2.054103 1.009670 12.725502 14.847916 4.621496 11.089090 3.685710 12.405927 1.920814 14.551737 6.404092 9.004710 7.067769 7.278205 8.308233 8.486008 5.269110 10.326854 2.283650 13.146846 6.784744 7.134633 8.909971 9.219500 5.111932 10.912342 4.851516 10.860840 4.263343 12.946026 2.791551 0.000000 1.2384416 0.0752951 0.0732375 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= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 7782 LenP2D= 25047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.66D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1015.72947054816 -1014.95119256893 0.778277979237 -1015.57204882130 -0.620856252377 -1014.70541492192 0.866633899383 -1016.12057787308 -1.415162951156 -1016.13094918203 -0.010371308957 -1016.15231297586 -0.021363793830 -1016.15640532915 -0.004092353287 -1016.15708979361 -0.000684464461 -1016.15730817308 -0.000218379466 -1016.15741050383 -0.000102330751 -1016.15741887751 -0.000008373679 -1016.15749963285 -0.000080755340 -1016.15749947557 0.000000157274 -1016.15749970123 -0.000000225652 -1016.15749971868 -0.000000017459 -1016.15749992982 -0.000000211135 -1016.15750000065 -0.000000070831 -1016.15750001072 -0.000000010065 -1016.15750001084 -0.000000000124 -1016.15750001088 -0.000000000040 -1016.15750001087 0.000000000010 -1016.15750001 22 1.012697219012e+03 -5.136440419768e+03 1.727980988956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68907810e+00 9.31585530e-01 3.33844942e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.032176863 -0.025181168 0.049008602 -0.010920601 -0.009301356 0.051267873 -0.031975022 -0.015737807 -0.058884751 0.105436923 -0.107119235 0.024791167 0.012635643 -0.002080960 0.020032093 -0.013903123 0.004404572 -0.020915007 -0.020673865 0.011591392 -0.000628092 0.019385372 0.008639873 0.005376324 0.023004753 0.004499135 -0.031416396 -0.095574830 0.118156833 -0.023132780 0.029884397 0.004114204 0.011708535 -0.029921506 0.005470727 -0.010722516 -0.028730745 0.005664498 -0.010080822 -0.026513533 -0.006063986 -0.008988122 0.028429747 0.004043322 0.011146198 0.026723209 -0.006806257 0.007356169 -0.024311753 -0.008419681 -0.015445932 0.023590817 -0.009245381 0.014618441 -0.027645008 0.028900910 -0.053139462 0.013415688 0.000509886 0.061689623 0.002335452 -0.005648950 -0.000350525 -0.001303903 0.004925939 0.000018315 -0.002136664 -0.005886345 -0.000986877 0.001202613 0.004772140 0.001087169 -0.001515619 -0.000883954 -0.001461092 0.001331937 -0.001526137 0.001278401 -0.003333786 0.007106875 -0.008820257 0.003550468 0.004254462 0.009011365 -0.002917047 -0.007328843 0.000632301 0.004834808 -0.005180699 -0.002660678 0.003652967 0.006200309 -0.005219665 -0.010214651 -0.006844320 -0.016169602 0.118156833 0.028699557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1016.21809024077 -1016.21832142925 -0.000231188476 -1016.21685518998 0.001466239268 -1016.21813195811 -0.001276768134 -1016.21832289993 -0.000190941814 -1016.21832630833 -0.000003408407 -1016.21830542716 0.000020881179 -1016.21807435667 0.000231070480 -1016.21827429316 -0.000199936481 -1016.21830425458 -0.000029961422 -1016.21830585745 -0.000001602871 -1016.21830640605 -0.000000548605 -1016.21830640875 -0.000000002699 -1016.21830641503 -0.000000006274 -1016.21830641675 -0.000000001723 -1016.21830641732 -0.000000000568 -1016.21830641732 -0.000000000004 -1016.21830641738 -0.000000000054 -1016.21830642 18 1.011812120307e+03 -5.078987314704e+03 1.699423895766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 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 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 -18.828410 -18.785119 -18.771288 -18.747789 -14.110065 -14.100642 -14.096515 -14.095763 -14.090980 -14.070889 -10.066475 -10.013414 -9.974722 -9.971169 -9.942164 -9.938368 -9.934175 -9.933184 -9.926392 -9.925570 -1.037755 -1.017924 -0.989442 -0.988612 -0.949124 -0.933821 -0.842000 -0.822034 -0.800772 -0.779261 -0.727574 -0.703164 -0.685803 -0.659308 -0.631401 -0.617033 -0.590037 -0.580066 -0.577071 -0.558405 -0.547651 -0.523662 -0.506470 -0.498085 -0.478901 -0.453538 -0.437690 -0.432269 -0.431609 -0.426389 -0.400073 -0.395251 -0.394656 -0.391604 -0.375767 -0.367509 -0.365611 -0.360421 -0.356052 -0.334299 -0.328125 -0.317836 -0.313310 -0.308688 -0.271704 -0.266383 -0.262058 -0.253150 -0.239734 -0.223615 -0.213831 -0.169703 -0.158516 -0.141975 -0.092936 -0.053331 -0.039728 -0.027219 -0.002890 0.007525 0.016644 0.025790 0.032762 0.050880 0.054098 0.060659 0.067578 0.077207 0.085945 0.087757 0.108934 0.130128 0.132680 0.137090 0.144377 0.155964 0.161009 0.173968 0.183333 0.191955 0.204152 0.213691 0.215800 0.228992 0.241712 0.244568 0.259367 0.261931 0.274468 0.278326 0.283676 0.290012 0.296543 0.304337 0.309598 0.326694 0.332794 0.335352 0.342487 0.347706 0.352528 0.357722 0.365101 0.371705 0.375015 0.382716 0.385981 0.395493 0.406421 0.412538 0.416883 0.426519 0.435877 0.442754 0.456726 0.458959 0.472603 0.479218 0.485344 0.486694 0.509417 0.514682 0.523099 0.529197 0.544542 0.549063 0.560143 0.577448 0.580600 0.586776 0.601919 0.606888 0.619214 0.628575 0.641243 0.647861 0.666230 0.696582 0.698801 0.704709 0.715941 0.736436 0.748246 0.749474 0.760250 0.771560 0.776848 0.785905 0.798398 0.809168 0.825353 0.835282 0.856503 0.885308 0.896809 0.913480 0.932659 0.934916 0.951328 0.958374 0.970819 0.976430 0.993323 1.005910 1.023230 1.057143 1.090990 1.125546 1.146770 1.184550 1.210280 1.267062 1.280020 1.311807 1.323943 1.331970 1.377000 1.433866 1.460122 1.519079 1.567878 1.597663 1.628121 1.640375 22.255741 22.318920 22.367809 22.475175 22.521842 22.536974 22.654401 22.668217 22.729894 22.759542 31.362539 31.365443 31.400944 31.411506 31.451896 31.473778 41.420651 41.459560 41.505411 41.529203 29.118896 29.118163 29.118339 29.118366 22.045791 22.046808 22.047733 22.048131 22.044916 22.047714 15.959728 15.956889 15.955465 15.955692 15.955267 15.954993 15.954630 15.954834 15.954619 15.955019 2.282886 2.227469 2.285245 2.362372 2.510808 2.599568 2.114297 1.926988 1.883593 1.986358 1.812862 1.599559 2.062973 1.996067 1.658692 1.702167 1.643625 1.550527 1.488251 1.718697 1.598371 1.487297 1.475830 1.805003 1.745685 1.330165 1.267810 1.401786 2.378721 1.484448 1.194282 2.222977 1.430937 1.575165 1.386051 2.237158 2.356496 1.407528 1.586537 1.732825 1.698464 1.400856 2.134542 1.842902 1.710338 1.918198 2.372299 1.134653 2.404683 1.797201 2.369705 2.453750 1.838398 2.233514 1.625933 1.414875 2.593005 2.586065 1.743675 2.292412 1.720006 1.566354 1.787730 1.524379 1.484730 1.909777 1.772114 1.853343 1.221223 1.631453 1.850728 2.523862 1.841136 1.470283 2.119723 1.722333 2.233606 1.712329 1.492359 2.398284 1.470298 1.240466 1.374738 1.349735 1.462445 1.796253 1.672862 1.580601 1.322442 1.335588 1.644068 1.387626 1.729607 1.405348 1.741137 1.650472 2.255105 1.946417 2.271517 1.824449 1.983976 2.568406 1.773318 2.081402 1.453628 2.068719 2.444536 2.538905 1.671214 1.963480 1.925598 2.294032 2.117151 3.108174 2.620674 2.237420 2.734228 2.050520 2.111083 2.546989 2.377790 2.293284 2.099306 2.391000 2.299989 2.148764 2.263300 2.140765 2.180450 2.631952 2.279090 2.196452 2.387238 2.058224 2.210139 2.303740 2.654300 2.330888 2.527928 2.440246 2.508892 2.472680 2.447661 2.508225 2.666770 2.601978 2.718209 2.829968 2.822127 2.651030 2.969795 2.609559 2.626460 2.588864 2.861218 2.776770 2.749453 2.867709 2.815355 2.829403 2.880214 2.720116 2.739623 2.824049 3.035062 2.957868 2.807831 2.814879 2.873965 3.341287 3.047459 2.963786 3.444127 3.395819 3.675792 3.604742 3.108206 2.909347 3.634338 3.645005 4.761063 4.941658 5.067098 5.080255 57.409976 57.398859 57.401592 57.406432 57.398430 57.401808 57.407322 57.394372 57.403031 57.380771 80.091083 80.091579 80.082267 80.070145 80.048064 80.046995 105.850997 105.849599 105.846795 105.846160 1.011812120307D+03 PT5485.400S 2018-03-30T17:15:54.000+02:00 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 O O O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H -0.228319 -0.402972 -0.185016 -0.112134 -0.293813 -0.288250 -0.381457 -0.356126 -0.301162 -0.000909 0.537660 0.542495 -0.371689 -0.406323 -0.371411 -0.408956 -0.336605 -0.337717 0.250051 0.159381 0.194947 0.223465 0.193242 0.224475 0.250904 0.254632 0.309366 0.308555 0.308787 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0.21127 0.16808 0.75897 -0.97497 -0.81796 -0.10106 0.56098 0.29893 -0.34662 -1.39217 0.26615 -0.41220 0.13986 0.14279 0.06880 0.15911 -0.40496 -0.03302 0.10968 0.01777 -0.25740 -0.28905 -0.00621 -0.05261 -0.03068 0.03428 -0.00390 -0.15514 -0.00469 0.08716 0.01813 -0.01210 0.00465 -0.00008 -0.00297 0.00159 -0.00228 0.00096 -0.00058 -0.00636 -0.00499 -0.01597 0.01501 0.03505 0.00050 0.01178 -0.00278 -0.07253 -0.00024 0.01258 0.00032 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13254 0.85920 0.97276 0.86015 1.24314 1.08522 1.04875 0.44868 0.39315 0.27138 1.13256 0.85918 0.96994 0.92660 1.07478 1.32196 0.96835 0.38124 0.49749 0.24536 1.13254 0.85919 0.97457 0.85834 1.22137 1.08764 1.06045 0.42459 0.30654 0.37805 1.13275 0.85894 0.98816 0.93619 1.34933 0.97471 0.95462 0.48671 0.25400 0.35146 1.15910 0.83129 0.82162 0.71337 0.85675 1.00925 1.22770 0.09496 0.16548 0.42423 1.15910 0.83120 0.83036 0.70552 0.89561 1.06099 1.14358 0.07596 0.17259 0.37185 1.15905 0.83137 0.81474 0.69567 0.85896 1.25396 1.00293 0.10991 0.46858 0.19795 1.15911 0.83120 0.83224 0.69607 0.87870 1.06541 1.16312 0.10684 0.19263 0.39438 1.15919 0.83118 0.83396 0.70064 0.92346 1.20497 0.93156 0.11674 0.43370 0.19312 1.16047 0.82952 0.95830 0.83239 0.98650 0.93087 0.76554 0.22245 0.09547 0.21051 1.17429 0.81408 0.75146 0.39548 0.89950 0.89654 0.83339 -0.13223 -0.28338 0.14021 1.17431 0.81407 0.75195 0.40319 0.89700 0.89967 0.82399 -0.11700 -0.27719 0.13326 1.17437 0.81401 0.74908 0.55972 0.92078 0.89652 0.79305 0.12175 0.12325 0.23602 1.17438 0.81404 0.75089 0.56116 0.92894 0.89563 0.78488 0.12601 0.13679 0.22365 1.17436 0.81402 0.74865 0.56225 0.92545 0.89852 0.79027 0.13424 0.11204 0.22002 1.17437 0.81405 0.74937 0.56118 0.92299 0.89623 0.79565 0.10142 0.13663 0.24155 1.17441 0.81410 0.76344 0.49731 0.92955 0.85947 0.78261 0.06941 0.15854 0.21228 1.17429 0.81423 0.75350 0.48290 0.90705 0.86247 0.84312 0.07737 0.14320 0.23290 1.17444 0.81457 0.79607 0.09466 0.84724 0.80894 0.85391 0.04400 0.14790 0.07483 1.17451 0.81431 0.80908 0.17469 0.86358 0.82395 0.81276 0.10523 0.08759 0.16387 0.51822 0.27885 0.51503 0.25992 0.51756 0.26933 0.51509 0.26164 0.51241 0.22796 0.51372 0.23681 0.49182 0.17383 0.47158 0.16321 0.49083 0.18906 0.46571 0.18176 0.48858 0.18604 0.46263 0.15282 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 O O O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H -0.314970 -0.377478 -0.303281 -0.286871 -0.303744 -0.246769 -0.393117 -0.319688 -0.328527 0.007967 0.510657 0.496741 -0.388559 -0.396380 -0.379832 -0.393439 -0.261116 -0.291025 0.343432 0.170436 0.202931 0.225047 0.213108 0.223267 0.259626 0.249470 0.334348 0.365207 0.320109 0.352523 0.325377 0.384550 0.00000 -4.63904877e+00 1.86535664e+00 -1.44789400e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.7913 4.7413 -3.6802 13.2309 -174.0620 -117.4546 -113.2950 18.5847 25.0695 3.6571 -39.1248 17.4826 21.6422 18.5847 25.0695 3.6571 -665.1182 44.9482 -10.1307 -39.1447 177.6229 -182.6276 -33.7674 -2.1613 9.3645 -3.4113 -20743.0600 -894.9494 -377.6318 745.0511 422.3608 321.2469 -3.8837 -257.9489 -31.7091 -3033.2734 -2375.7348 -211.7896 -79.7264 -57.8203 71.9997 0 -1016.2183064 3.031E-9 9.012E-5 -29.0883161,12.9978612,16.0904549,13.8172681,18.6385616,2.7189732 C01 [X(C10H12N6O4)] -4.6390488 1.8653566 -1.447894 @ 0.000049416 -0.000006862 0.000091771 -0.000127226 0.000027129 -0.000103294 0.000152354 0.000136261 0.000001218 -0.000034065 -0.000161422 -0.000059604 0.000025178 0.000012030 0.000089728 -0.000323772 0.000213997 -0.000018770 -0.000021514 -0.000146316 -0.000022743 0.000383384 0.000080551 0.000104335 0.000015926 0.000037878 0.000032094 0.000161654 0.000061029 0.000078604 -0.000011504 0.000032718 0.000004260 -0.000072084 0.000015780 0.000020902 0.000080455 -0.000017808 0.000003010 0.000011480 -0.000006989 -0.000001422 -0.000055772 -0.000022669 -0.000034960 -0.000004466 -0.000024043 -0.000016800 -0.000058030 0.000004012 -0.000059319 0.000220833 -0.000064463 -0.000038068 -0.000005707 0.000064210 -0.000122675 -0.000283112 -0.000087801 -0.000030110 -0.000010861 0.000010460 0.000002131 0.000006046 -0.000002643 -0.000002217 0.000008272 0.000009317 0.000023148 -0.000001772 0.000000471 -0.000000063 0.000022972 0.000007720 0.000024368 -0.000035628 0.000018270 0.000016824 -0.000015233 0.000002131 0.000004161 -0.000032217 -0.000188373 0.000004667 0.000032589 0.000051466 0.000003661 -0.000146333 -0.000005348 -0.000076386 -0.000053617 -0.000024571 0.000041699 0.000122353 -0.000026120 0.000039850 268.14479999999986 AuxInfo=1/0/N:13,15,14,16,17,18,11,12,19,20,5,6,7,8,9,10,1,3,2,4/E:(1,3)(2,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.1,18.1,20.1/rA:32O1OO1O1NNNNNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s6;s2;s4;;;s11;s11;s12s13;s12s14;s5s11;s6s12;s1s7s9;s3s8s10;s13;s14;s15;s16;s17;s18;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000283038 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H12N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.14479999999986 0 1 AuxInfo=1/0/N:13,15,14,16,17,18,11,12,19,20,5,6,7,8,9,10,1,3,2,4/E:(1,3)(2,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.1,18.1,20.1/rA:32O1OO1O1NNNNNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s6;s2;s4;;;s11;s11;s12s13;s12s14;s5s11;s6s12;s1s7s9;s3s8s10;s13;s14;s15;s16;s17;s18;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16142.inp" -scrdir="/scratch/" chk=000283038-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 000283038 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 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000395 0.000093 0.061723 0.016417 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.141928e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1351.5329573516 224 528 224 73 73 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 32 32 32 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 0 268.14479999999986 AuxInfo=1/0/N:13,15,14,16,17,18,11,12,19,20,5,6,7,8,9,10,1,3,2,4/E:(1,3)(2,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.1,18.1,20.1/rA:32O1OO1O1NNNNNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s6;s2;s4;;;s11;s11;s12s13;s12s14;s5s11;s6s12;s1s7s9;s3s8s10;s13;s14;s15;s16;s17;s18;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.680591 0.000000 10.707180 13.340665 0.000000 12.848457 15.499558 3.526700 0.000000 2.822920 4.833326 9.058058 11.267279 0.000000 9.058489 11.688410 2.685808 3.899224 7.370966 0.000000 2.367673 3.678012 10.438504 12.644266 1.393627 8.751421 0.000000 10.386158 13.027503 2.322242 2.527591 8.743345 1.372579 10.123099 0.000000 2.300924 1.447266 12.507330 14.674063 3.651923 10.811032 2.364191 12.171596 0.000000 12.536858 15.199052 2.444837 1.315531 10.929041 3.665399 12.318630 2.397909 14.374497 0.000000 4.443376 6.814963 7.328419 9.062682 2.479971 5.233513 3.729106 6.579623 5.777200 8.889361 0.000000 6.998318 9.545583 4.924118 6.175908 5.256501 2.456152 6.587484 3.736201 8.616270 6.105948 2.905841 0.000000 5.022892 7.530867 6.129942 8.267551 3.012444 4.368373 4.401335 5.740602 6.535386 7.919284 1.456441 2.475268 0.000000 5.426752 7.712856 7.357339 8.519135 3.783604 4.925557 4.872721 6.164349 6.733433 8.553911 1.455170 2.473754 2.478451 0.000000 6.256608 8.830436 4.854638 6.886723 4.393265 2.987717 5.779955 4.359311 7.884172 6.546949 2.478546 1.453845 1.382605 2.837229 0.000000 6.583230 8.984326 6.334122 7.187782 4.952504 3.756147 6.145082 4.904643 8.047485 7.302440 2.476768 1.451946 2.836680 1.381387 2.476709 0.000000 3.427460 5.566575 8.616330 10.459317 1.395030 6.617280 2.414575 7.970161 4.446400 10.263235 1.398626 4.303795 2.518199 2.465992 3.772000 3.736229 0.000000 8.325123 10.904090 4.049769 4.795501 6.649835 1.367871 7.990337 2.435499 10.008402 4.833198 4.313709 1.408521 3.777686 3.742004 2.522974 2.470359 5.711030 0.000000 1.273388 2.405518 11.139169 13.318030 2.429300 9.455896 1.409037 10.815083 1.379912 13.004600 4.511063 7.301758 5.197686 5.552270 6.535071 6.818757 3.250836 8.685789 0.000000 11.122098 13.776600 1.273497 2.319106 9.481394 2.361247 10.871576 1.390873 12.937324 1.476722 7.506564 4.812372 6.478153 7.284793 5.116788 6.106385 8.863606 3.659315 11.567352 0.000000 4.769919 7.214291 6.379908 8.881688 2.739767 5.019613 4.088263 6.367573 6.224171 8.391363 2.219710 3.457395 1.097091 3.483600 2.133892 3.933602 2.792004 4.654206 4.898500 6.919975 0.000000 5.466374 7.514344 8.386263 9.314823 4.075566 5.879686 4.919417 7.053661 6.556190 9.451460 2.201037 3.466151 3.473195 1.096832 3.934008 2.149286 2.680545 4.618688 5.514442 8.238523 4.396392 0.000000 6.861914 9.447202 4.019426 6.497543 5.042279 2.720331 6.427007 4.012556 8.531813 5.968951 3.460540 2.218539 2.133811 3.934313 1.097181 3.481841 4.649228 2.794607 7.173730 4.497400 2.422706 5.031043 0.000000 7.399634 9.719939 6.727618 7.024371 5.906592 4.049981 7.020832 4.980014 8.817822 7.336089 3.469001 2.198981 3.933522 2.148752 3.471250 1.096899 4.613626 2.682172 7.645851 6.295556 5.030385 2.472278 4.394177 0.000000 3.536140 5.328893 9.501543 11.103839 2.093633 7.345622 2.546776 8.665175 4.213373 11.010668 2.173364 4.934252 3.505902 2.697515 4.650959 4.075591 1.094311 6.310343 3.230815 9.652322 3.879588 2.445688 5.605275 4.762918 0.000000 8.961578 11.491143 4.682122 4.598723 7.366152 2.090026 8.657435 2.641361 10.610797 4.933765 4.930519 2.172652 4.647186 4.065141 3.504116 2.686648 6.296279 1.094912 9.324184 4.015747 5.602602 4.750491 3.881208 2.430844 6.747279 0.000000 2.978511 5.153712 8.529344 10.973283 1.023423 7.084428 2.054299 8.449076 4.109550 10.530750 2.747739 5.193515 2.769361 4.175890 4.113059 5.164123 2.103806 6.531589 2.838726 9.063497 2.171049 4.675015 4.572889 6.195116 3.000432 7.355965 0.000000 8.819976 11.453248 2.168974 4.383684 7.107475 1.033581 8.497578 1.977268 10.578873 3.837912 5.208256 2.772350 4.110129 5.189162 2.765876 4.205220 6.534894 2.134293 9.212814 2.375827 4.557572 6.224315 2.138851 4.711859 7.376090 3.047420 6.694871 0.000000 3.284908 4.022434 10.983862 13.207086 2.069951 9.323196 1.021672 10.690611 2.593642 12.875681 4.325475 7.166743 4.994923 5.424740 6.363195 6.704716 3.021392 8.564148 2.139878 11.429676 4.653651 5.416460 6.993092 7.557863 3.035094 9.222101 2.724009 9.062730 0.000000 10.950304 13.573214 3.230865 2.080237 9.349343 2.129669 10.709124 1.030335 12.724512 2.508968 7.064455 4.159835 6.391467 6.451120 5.034195 5.110851 8.462928 2.757279 11.384869 2.087872 7.120046 7.234800 4.849950 4.960777 9.061995 2.530106 9.138964 2.936514 11.277064 0.000000 3.263967 2.045689 13.090465 15.297110 4.091014 11.413378 2.703506 12.782287 1.017901 14.985958 6.319402 9.205817 7.081405 7.286287 8.454193 8.625086 4.944661 10.610922 2.178248 13.539886 6.732176 7.079534 9.092854 9.394105 4.669352 11.217341 4.593478 11.167748 2.529515 13.343483 0.000000 2.054103 1.009669 12.725501 14.847916 4.621495 11.089090 3.685709 12.405927 1.920814 14.551737 6.404091 9.004710 7.067768 7.278205 8.308233 8.486008 5.269110 10.326853 2.283650 13.146846 6.784744 7.134633 8.909971 9.219499 5.111932 10.912342 4.851516 10.860840 4.263342 12.946025 2.791551 0.000000 C10H12N6O4 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 0 268.14479999999986 AuxInfo=1/0/N:13,15,14,16,17,18,11,12,19,20,5,6,7,8,9,10,1,3,2,4/E:(1,3)(2,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.1,18.1,20.1/rA:32O1OO1O1NNNNNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s6;s2;s4;;;s11;s11;s12s13;s12s14;s5s11;s6s12;s1s7s9;s3s8s10;s13;s14;s15;s16;s17;s18;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2384414 0.0752951 0.0732375 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= 10440 NPrTT= 54412 LenC2= 7782 LenP2D= 25047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.66D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1015.75181529828 -1015.79230303032 -0.040487732040 -1015.58824975949 0.204053270828 -1013.49486359407 2.093386165420 -1013.49489301000 -0.000029415927 -1011.16140899463 2.333484015367 -1011.80232833158 -0.640919336946 -973.347670115974 38.454658215607 -1012.59595452203 -39.248284406052 -1015.85915851661 -3.263203994580 -1015.76922003858 0.089938478025 -1015.77502296474 -0.005802926161 -1016.18031809447 -0.405295129731 -1015.84023632042 0.340081774052 -1016.10520906541 -0.264972744984 -1016.20005971731 -0.094850651900 -1016.21687987887 -0.016820161567 -1016.21622127927 0.000658599601 -1016.21825175651 -0.002030477236 -1016.21824981864 0.000001937863 -1016.21827324978 -0.000023431133 -1016.21829059034 -0.000017340568 -1016.21829115361 -0.000000563263 -1016.21829116417 -0.000000010565 -1016.21829117353 -0.000000009359 -1016.21829117499 -0.000000001459 -1016.21829117493 0.000000000056 -1016.21829117504 -0.000000000103 -1016.21829117510 -0.000000000068 -1016.21829118 29 1.011812237846e+03 -5.078987396361e+03 1.699423909988e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237506. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.11D-14 1.01D-09 XBig12= 1.14D+05 3.34D+02. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.11D-14 1.01D-09 XBig12= 7.11D+04 5.89D+01. 96 vectors produced by pass 2 Test12= 1.11D-14 1.01D-09 XBig12= 1.96D+02 1.59D+00. 96 vectors produced by pass 3 Test12= 1.11D-14 1.01D-09 XBig12= 2.00D-01 5.00D-02. 85 vectors produced by pass 4 Test12= 1.11D-14 1.01D-09 XBig12= 5.75D-05 7.88D-04. 22 vectors produced by pass 5 Test12= 1.11D-14 1.01D-09 XBig12= 4.38D-09 1.48D-05. 3 vectors produced by pass 6 Test12= 1.11D-14 1.01D-09 XBig12= 6.93D-13 1.51D-07. 1 vectors produced by pass 7 Test12= 1.11D-14 1.01D-09 XBig12= 3.64D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.71D-13 Solved reduced A of dimension 495 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 339.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 769.479 -54.492 151.576 46.802 7.933 97.717 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1960.100S 2018-03-30T17:24:12.000+02:00 -18.82841 -18.78512 -18.77129 -18.74779 -14.11007 -14.10064 -14.09652 -14.09575 -14.09097 -14.07088 -10.06648 -10.01341 -9.97473 -9.97115 -9.94217 -9.93836 -9.93417 -9.93318 -9.92639 -9.92557 -1.03776 -1.01792 -0.98944 -0.98861 -0.94912 -0.93382 -0.84200 -0.82203 -0.80077 -0.77926 -0.72757 -0.70316 -0.68580 -0.65931 -0.63140 -0.61703 -0.59004 -0.58007 -0.57707 -0.55840 -0.54765 -0.52366 -0.50647 -0.49808 -0.47890 -0.45354 -0.43769 -0.43227 -0.43161 -0.42639 -0.40007 -0.39525 -0.39466 -0.39160 -0.37577 -0.36751 -0.36561 -0.36042 -0.35605 -0.33430 -0.32812 -0.31784 -0.31331 -0.30869 -0.27170 -0.26638 -0.26206 -0.25315 -0.23974 -0.22361 -0.21383 -0.16970 -0.15852 -0.14197 -0.09294 -0.05333 -0.03973 -0.02722 -0.00289 0.00752 0.01664 0.02579 0.03276 0.05088 0.05410 0.06066 0.06758 0.07721 0.08595 0.08776 0.10893 0.13013 0.13269 0.13709 0.14438 0.15596 0.16100 0.17396 0.18331 0.19196 0.20416 0.21367 0.21577 0.22907 0.24170 0.24455 0.25938 0.26192 0.27444 0.27834 0.28365 0.29001 0.29649 0.30430 0.30959 0.32672 0.33279 0.33535 0.34248 0.34768 0.35252 0.35771 0.36514 0.37172 0.37504 0.38272 0.38597 0.39549 0.40643 0.41255 0.41689 0.42652 0.43588 0.44275 0.45673 0.45897 0.47261 0.47924 0.48533 0.48669 0.50942 0.51469 0.52310 0.52918 0.54455 0.54906 0.56015 0.57746 0.58060 0.58678 0.60191 0.60689 0.61923 0.62857 0.64124 0.64785 0.66623 0.69658 0.69881 0.70472 0.71594 0.73645 0.74825 0.74947 0.76025 0.77157 0.77684 0.78589 0.79840 0.80917 0.82536 0.83527 0.85650 0.88530 0.89681 0.91349 0.93266 0.93492 0.95131 0.95837 0.97083 0.97643 0.99332 1.00590 1.02324 1.05714 1.09101 1.12551 1.14676 1.18456 1.21026 1.26706 1.28003 1.31177 1.32394 1.33198 1.37699 1.43388 1.46013 1.51907 1.56788 1.59766 1.62810 1.64037 22.25575 22.31891 22.36781 22.47518 22.52185 22.53698 22.65440 22.66822 22.72990 22.75955 31.36254 31.36544 31.40095 31.41151 31.45190 31.47378 41.42066 41.45956 41.50540 41.52920 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 O O O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H -0.314939 -0.377474 -0.303264 -0.286881 -0.303826 -0.246756 -0.393127 -0.319646 -0.328517 0.007959 0.510744 0.496781 -0.388625 -0.396348 -0.379873 -0.393438 -0.260973 -0.291133 0.343323 0.170432 0.202941 0.225033 0.213101 0.223260 0.259603 0.249503 0.334346 0.365226 0.320114 0.352515 0.325378 0.384560 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 O O O O N N N N N N C C C C C C C C C C -0.314939 0.007086 -0.303264 -0.286881 0.030520 0.118470 -0.073014 0.032869 -0.003139 0.007959 0.510744 0.496781 -0.185684 -0.171315 -0.166772 -0.170177 -0.001370 -0.041630 0.343323 0.170432 0.00000 -4.72414428e+00 1.61262307e+00 -1.47626548e+00 7.69479281e+02 -5.44923294e+01 1.51575803e+02 4.68016454e+01 7.93295302e+00 9.77170495e+01 -85.5549 -3.3824 -2.4329 -0.0008 0.0001 0.0004 5.5925 16.6177 23.5199 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 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 -85.5516 16.5190 23.5053 31.4252 40.0445 47.3949 50.9163 76.5908 110.4810 131.6445 151.0991 171.2987 180.2026 200.9598 205.6633 248.6972 275.3589 284.8365 314.5689 333.7547 370.3408 377.7225 395.7172 419.7053 438.8785 445.8741 469.1872 515.2449 529.3064 536.5609 590.7115 621.8168 628.1412 645.6342 685.7042 687.1243 702.2658 728.0374 737.4014 776.9919 794.6813 819.2266 830.0451 847.5830 859.8852 921.9077 949.2182 959.6010 964.6086 970.9855 1007.0661 1050.4441 1109.1897 1151.8030 1170.7417 1192.9285 1202.5197 1216.0529 1267.8217 1284.0424 1296.6717 1309.7152 1324.8396 1349.4249 1350.1575 1376.0784 1418.0829 1446.8558 1450.3281 1482.0706 1492.6991 1507.5048 1529.3998 1562.4940 1597.2533 1609.7948 1618.4455 1633.4506 3107.4368 3115.7710 3133.3924 3142.2061 3148.0109 3160.9429 3309.4359 3369.6760 3426.1308 3510.5733 3524.5257 3611.6249 1.7427 8.3625 9.5537 7.1281 6.4147 4.9785 9.9744 6.6707 7.5320 3.8882 4.1825 7.2481 4.7644 4.8596 4.0184 6.3644 3.3989 3.4534 3.3634 3.0938 4.5617 1.6136 3.0523 1.6737 2.4078 4.1194 1.9708 9.1355 4.6781 2.0164 11.6788 6.9877 5.8967 1.1593 5.5527 6.4645 1.4504 5.8835 2.3939 1.2850 1.4714 5.0632 1.4498 3.6663 1.5091 6.8563 1.3719 6.6601 1.3558 2.9984 7.2841 3.3680 2.3213 2.9865 1.8428 4.0315 1.3423 1.4149 1.4770 1.5802 2.6678 2.9870 1.4319 1.6184 1.6979 2.4068 1.5685 1.5600 1.5941 3.3278 2.2194 1.8953 7.0641 9.6946 3.4740 4.3049 4.5361 5.7126 1.0851 1.0860 1.0971 1.0982 1.0913 1.0916 1.0645 1.0762 1.0785 1.0773 1.0782 1.0817 0.0075 0.0013 0.0031 0.0041 0.0061 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