Gaussian 09 GINC-KIMIK2024 CBGUSER 000244106 EM64L-G09RevD.01 19-Jan-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 290.2992999999998 0 1 AuxInfo=1/0/N:18,19,20,15,9,10,12,13,16,7,8,14,11,17,6,4,5,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2/rA:37SSONN2N2C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s3;s7;s7;s4s5;s8s9;s8s10;s1s11;s3;s6s14;s2s5s6;s15;s1;s2;s4;s9;s10;s12;s13;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31823.inp" -scrdir="/scratch/" chk=000244106.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 000244106 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 32 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 15 16 18 18 18 19 19 19 20 20 20 14 19 17 20 8 15 7 11 21 11 17 16 17 9 10 12 13 12 22 13 23 14 24 25 16 18 26 27 28 29 30 31 32 33 34 35 36 37 1.7307 1.8115 1.7536 1.8002 1.3722 1.4651 1.4405 1.3784 1.0269 1.3901 1.3545 1.3567 1.3739 1.4039 1.4117 1.4007 1.413 1.3975 1.0896 1.3867 1.0931 1.4275 1.0847 1.0887 1.4016 1.5156 1.1033 1.1033 1.1 1.0958 1.0994 1.0994 1.0953 1.0939 1.0973 1.1002 1.0971 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 14 17 8 7 7 11 11 16 4 4 9 3 3 12 7 7 12 7 7 13 4 4 5 8 8 9 8 8 10 1 1 11 3 3 3 18 18 26 6 6 14 2 2 5 15 15 15 29 29 30 1 1 1 32 32 33 2 2 2 35 35 36 1 2 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 15 11 21 21 17 17 9 10 10 12 13 13 12 22 22 13 23 23 5 14 14 9 24 24 10 25 25 11 16 16 18 26 27 26 27 27 14 28 28 5 6 6 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 103.2643 104.1485 118.2634 125.5157 116.1882 118.2271 116.7982 115.98 117.6766 121.7166 120.5686 125.6696 112.796 121.5343 120.1389 120.5964 119.2645 119.7006 120.1174 120.1808 119.5154 120.8139 119.6706 118.7866 121.7044 119.5083 119.2689 119.2039 121.5271 121.043 120.4677 118.4372 103.0049 108.3911 108.3871 112.8731 112.8625 110.8525 122.2809 116.2368 121.482 119.0164 114.1646 126.819 111.4429 111.2694 111.2812 108.1098 108.112 106.4156 111.5903 112.1575 107.5939 108.3858 108.2921 108.715 112.1396 107.8783 111.8853 108.7184 107.1063 109.0431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 14 14 14 20 20 17 17 17 15 15 8 8 8 11 11 21 21 7 7 21 21 17 17 11 11 17 17 16 16 4 4 10 10 4 4 9 9 3 3 13 13 3 3 12 12 7 7 22 22 7 7 23 23 4 4 5 5 1 1 11 11 3 3 3 26 26 26 27 27 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 19 19 19 17 17 20 20 20 8 8 15 15 15 7 7 7 7 11 11 11 11 11 11 17 17 16 16 17 17 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 11 16 32 33 34 5 6 35 36 37 12 13 18 26 27 9 10 9 10 5 14 5 14 4 14 2 6 14 28 2 5 12 22 12 22 13 23 13 23 9 24 9 24 10 25 10 25 8 24 8 24 8 25 8 25 1 16 1 16 6 28 6 28 29 30 31 29 30 31 29 30 31 96.7846 -85.8817 64.5063 -57.3245 -176.8347 -0.3364 179.6776 -51.9163 -171.6048 68.4588 -0.4889 179.6449 -179.864 -60.05 60.3361 138.9745 -43.2625 -37.9351 139.8279 2.4618 -177.6598 179.3142 -0.8073 179.7608 -0.1191 179.1904 -0.8255 0.3441 -179.8246 -179.2911 0.7242 177.4252 -2.7224 -0.3648 179.4877 -177.7408 2.6661 -0.0416 -179.6348 179.8092 0.1222 -0.3355 179.9775 179.8081 -0.0402 -0.0644 -179.9127 0.5445 -179.7615 -179.3099 0.3841 0.252 -179.9033 179.8449 -0.3104 -1.4287 -178.8153 178.4496 1.063 -178.5964 1.581 -1.1943 178.9832 -179.8348 -59.0875 59.4069 63.4937 -175.759 -57.2646 -63.1729 57.5744 176.0688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 222 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 65449 LenC2= 10945 LenP2D= 33659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.85D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00263 0.00527 0.00560 0.00833 0.01139 0.01314 0.01477 0.01728 0.01779 0.01812 0.01942 0.01973 0.02006 0.02025 0.02054 0.02073 0.02087 0.02091 0.02098 0.02102 0.02134 0.02182 0.02221 0.02977 0.03294 0.05459 0.05696 0.05772 0.05828 0.09783 0.09927 0.10309 0.10340 0.10957 0.11933 0.13502 0.15136 0.15977 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16017 0.16028 0.16051 0.16080 0.16129 0.16215 0.19637 0.22007 0.22296 0.22953 0.23109 0.23334 0.23720 0.24618 0.24990 0.25012 0.25046 0.25050 0.25143 0.25227 0.25837 0.26182 0.26572 0.27808 0.30930 0.31252 0.33318 0.33325 0.33670 0.33704 0.33748 0.33804 0.33985 0.34022 0.34043 0.34192 0.34268 0.34269 0.34504 0.34891 0.35003 0.35588 0.36599 0.38182 0.40211 0.40739 0.41393 0.42978 0.43385 0.44528 0.44761 0.44964 0.45610 0.47390 0.48861 0.49187 0.50852 0.51909 0.52897 0.62325 RFO step: Lambda=-1.04523739D-07. 1 2 3 0.00122756 0.00000253 0.00000000 0.00000235 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 3.47511 3.59505 3.43424 3.54959 2.65324 2.78881 2.68650 2.60320 1.94697 2.59610 2.56903 2.58747 2.58255 2.68152 2.68870 2.67895 2.67729 2.66400 2.07445 2.65532 2.05934 2.72988 2.06648 2.06839 2.65242 2.88424 2.09760 2.09743 2.06952 2.08855 2.08487 2.08492 2.07773 2.07946 2.08114 2.07776 2.08122 2.07750 1.73826 1.76583 2.05408 2.30214 2.02220 1.95804 2.04546 2.00316 2.04106 2.16727 2.07486 2.17835 2.02018 2.08465 2.11599 2.08974 2.07745 2.09276 2.07587 2.11455 2.11737 2.07420 2.09161 2.08617 2.11857 2.07844 2.11193 2.06623 2.10502 2.12067 2.11486 2.04746 1.86477 1.90997 1.91012 1.94167 1.94199 1.89496 2.15285 2.03184 2.09849 2.07990 1.97795 2.22534 1.92209 1.93108 1.93100 1.89404 1.89421 1.89044 1.90673 1.92192 1.85435 1.92961 1.92473 1.92504 1.92018 1.83924 1.91859 1.92880 1.92572 1.92964 1.56789 -1.59545 1.11385 -1.00853 -3.09317 0.00427 -3.13477 -1.07596 3.12777 1.04814 0.00161 -3.14002 -3.14092 -1.03684 1.03772 -3.11153 0.03362 -0.01723 3.12792 0.01689 -3.12999 -3.07875 0.05756 3.12088 -0.01538 3.13277 -0.01177 -0.00061 -3.14117 -3.12443 0.01997 -3.13704 0.00760 0.00119 -3.13735 3.13595 -0.00974 -0.00202 3.13547 3.14017 -0.00282 -0.00138 3.13881 -3.14101 0.00208 0.00055 -3.13955 0.00051 -3.13971 3.13908 -0.00114 0.00117 3.14123 -3.13623 0.00383 0.01603 -3.10462 -3.13077 0.03176 3.13871 -0.00395 -0.02375 3.11677 3.14054 -1.04873 1.04647 1.05684 -3.13244 -1.03723 -1.05858 1.03533 3.13053 0.00002 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00004 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00004 -0.00003 -0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00004 -0.00003 -0.00005 -0.00003 0.00002 0.00008 0.00003 -0.00001 0.00002 0.00007 -0.00001 0.00004 -0.00003 0.00001 0.00004 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00003 0.00009 0.00003 0.00003 0.00006 0.00006 0.00023 0.00048 -0.00033 -0.00007 0.00014 0.00032 -0.00012 0.00007 -0.00007 -0.00006 -0.00007 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00020 -0.00011 0.00012 0.00001 0.00006 -0.00001 -0.00008 -0.00001 0.00001 -0.00001 -0.00015 0.00002 -0.00004 0.00002 0.00001 -0.00008 -0.00004 -0.00004 0.00000 0.00001 0.00000 -0.00004 -0.00004 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00021 -0.00012 -0.00010 0.00013 -0.00005 0.00002 0.00000 0.00005 -0.00001 -0.00005 -0.00003 -0.00002 0.00005 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00008 0.00001 -0.00010 -0.00004 0.00005 -0.00001 -0.00001 0.00004 -0.00003 -0.00009 -0.00004 0.00013 -0.00003 0.00006 -0.00005 -0.00001 -0.00001 0.00004 -0.00012 0.00005 0.00006 -0.00005 -0.00001 0.00006 0.00001 0.00000 0.00003 -0.00004 -0.00002 0.00001 0.00005 0.00002 0.00003 -0.00003 -0.00003 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-0.00001 0.00046 0.00003 0.00027 -0.00016 0.00010 0.00008 0.00009 0.00009 0.00007 0.00009 0.00006 0.00004 0.00006 3.47520 3.59489 3.43433 3.54955 2.65327 2.78882 2.68649 2.60321 1.94696 2.59610 2.56895 2.58748 2.58255 2.68151 2.68872 2.67891 2.67727 2.66398 2.07445 2.65532 2.05933 2.72985 2.06646 2.06838 2.65240 2.88424 2.09758 2.09743 2.06952 2.08855 2.08486 2.08491 2.07773 2.07946 2.08114 2.07772 2.08124 2.07750 1.73825 1.76583 2.05399 2.30210 2.02228 1.95799 2.04549 2.00317 2.04106 2.16729 2.07482 2.17833 2.02017 2.08469 2.11602 2.08972 2.07744 2.09278 2.07588 2.11452 2.11744 2.07419 2.09155 2.08616 2.11859 2.07844 2.11191 2.06626 2.10502 2.12061 2.11484 2.04754 1.86477 1.90997 1.91009 1.94169 1.94199 1.89498 2.15279 2.03188 2.09851 2.07988 1.97795 2.22534 1.92210 1.93108 1.93101 1.89402 1.89419 1.89045 1.90678 1.92196 1.85434 1.92959 1.92471 1.92502 1.92022 1.83926 1.91859 1.92877 1.92571 1.92963 1.56826 -1.59527 1.11393 -1.00847 -3.09310 0.00183 -3.13528 -1.07835 3.12539 1.04576 0.00119 -3.14040 -3.14074 -1.03664 1.03792 -3.11139 0.03395 -0.01742 3.12793 0.01673 -3.13053 -3.07859 0.05733 3.12073 -0.01514 3.13420 -0.01258 -0.00133 -3.14148 -3.12552 0.02100 -3.13696 0.00776 0.00109 -3.13738 3.13577 -0.01002 -0.00200 3.13539 3.14010 -0.00280 -0.00150 3.13879 -3.14100 0.00207 0.00060 -3.13952 0.00066 -3.13966 3.13915 -0.00117 0.00118 3.14126 -3.13612 0.00396 0.01621 -3.10425 -3.13097 0.03175 3.13917 -0.00392 -0.02348 3.11662 3.14064 -1.04865 1.04657 1.05692 -3.13237 -1.03715 -1.05852 1.03537 3.13059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000013 0.007141 0.001228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.774327e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 15 16 18 18 18 19 19 19 20 20 20 14 19 17 20 8 15 7 11 21 11 17 16 17 9 10 12 13 12 22 13 23 14 24 25 16 18 26 27 28 29 30 31 32 33 34 35 36 37 1.8389 1.9024 1.8173 1.8784 1.404 1.4758 1.4216 1.3776 1.0303 1.3738 1.3595 1.3692 1.3666 1.419 1.4228 1.4176 1.4168 1.4097 1.0978 1.4051 1.0898 1.4446 1.0935 1.0945 1.4036 1.5263 1.11 1.1099 1.0951 1.1052 1.1033 1.1033 1.0995 1.1004 1.1013 1.0995 1.1013 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 14 17 8 7 7 11 11 16 4 4 9 3 3 12 7 7 12 7 7 13 4 4 5 8 8 9 8 8 10 1 1 11 3 3 3 18 18 26 6 6 14 2 2 5 15 15 15 29 29 30 1 1 1 32 32 33 2 2 2 35 35 36 1 2 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 15 11 21 21 17 17 9 10 10 12 13 13 12 22 22 13 23 23 5 14 14 9 24 24 10 25 25 11 16 16 18 26 27 26 27 27 14 28 28 5 6 6 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 99.5952 101.1748 117.6899 131.9028 115.8635 112.1874 117.1962 114.7725 116.944 124.1751 118.8805 124.8104 115.7477 119.4419 121.2374 119.7334 119.029 119.9065 118.9386 121.1545 121.3161 118.8429 119.8403 119.5289 121.3851 119.086 121.0046 118.3865 120.6088 121.5054 121.1725 117.3109 106.8435 109.4335 109.4418 111.2497 111.2677 108.5734 123.3495 116.416 120.2345 119.1693 113.3279 127.5026 110.1276 110.6425 110.6379 108.5205 108.5301 108.3144 109.2478 110.1182 106.2465 110.5588 110.2789 110.2965 110.018 105.3808 109.9273 110.5119 110.3357 110.5601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 14 14 14 20 20 17 17 17 15 15 8 8 8 11 11 21 21 7 7 21 21 17 17 11 11 17 17 16 16 4 4 10 10 4 4 9 9 3 3 13 13 3 3 12 12 7 7 22 22 7 7 23 23 4 4 5 5 1 1 11 11 3 3 3 26 26 26 27 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 14 14 19 19 19 17 17 20 20 20 8 8 15 15 15 7 7 7 7 11 11 11 11 11 11 17 17 16 16 17 17 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 11 16 32 33 34 5 6 35 36 37 12 13 18 26 27 9 10 9 10 5 14 5 14 4 14 2 6 14 28 2 5 12 22 12 22 13 23 13 23 9 24 9 24 10 25 10 25 8 24 8 24 8 25 8 25 1 16 1 16 6 28 6 28 29 30 31 29 30 31 29 30 89.8333 -91.4126 63.8187 -57.7845 -177.2257 0.2447 -179.6092 -61.6478 179.2083 60.0542 0.0923 -179.9099 -179.9616 -59.4063 59.4569 -178.2774 1.9262 -0.9872 179.2164 0.9674 -179.3353 -176.3993 3.298 178.813 -0.8813 179.4946 -0.6744 -0.0347 -179.9758 -179.0165 1.1442 -179.7393 0.4353 0.0683 -179.757 179.6768 -0.5579 -0.1159 179.6494 179.9186 -0.1618 -0.0792 179.8404 -179.9667 0.1193 0.0313 -179.8827 0.0293 -179.8921 179.8558 -0.0656 0.0673 179.9794 -179.6927 0.2194 0.9184 -177.8819 -179.3798 1.82 179.8346 -0.2265 -1.361 178.578 179.9398 -60.0879 59.9585 60.5522 -179.4754 -59.4291 -60.6523 59.32 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2992999999998 AuxInfo=1/0/N:18,19,20,15,9,10,12,13,16,7,8,14,11,17,6,4,5,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2/rA:37SSONN2N2C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s3;s7;s7;s4s5;s8s9;s8s10;s1s11;s3;s6s14;s2s5s6;s15;s1;s2;s4;s9;s10;s12;s13;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.189554 0.000000 8.585416 7.881122 0.000000 3.040982 5.077047 5.582947 0.000000 4.035676 2.685936 6.304321 2.391699 0.000000 3.998029 2.633478 8.743259 4.186531 2.439819 0.000000 4.465277 5.378997 4.143165 1.440463 2.900727 5.156776 0.000000 7.216103 6.940848 1.372250 4.216203 5.098309 7.532199 2.777015 0.000000 5.152016 6.551937 3.705799 2.434059 4.134788 6.328470 1.403941 2.408399 0.000000 5.439365 4.960725 3.605923 2.491190 2.934874 5.321160 1.411723 2.415686 2.445395 0.000000 2.753372 3.964283 6.498290 1.378412 1.390060 2.808163 2.506366 5.171819 3.644267 3.104704 0.000000 6.537792 7.262395 2.467119 3.723895 5.101589 7.437600 2.427846 1.400709 1.397533 2.823618 4.862136 0.000000 6.756544 5.847024 2.319965 3.749544 4.169426 6.584158 2.419876 1.413019 2.812794 1.386702 4.456719 2.455386 0.000000 1.730700 4.459729 7.882903 2.440000 2.436076 2.415842 3.798906 6.538398 4.794244 4.492829 1.427482 6.106804 5.859326 0.000000 9.396099 9.125558 1.465146 6.492418 7.455675 9.882526 5.086124 2.435941 4.282234 4.846698 7.521116 2.886853 3.681662 8.856167 0.000000 2.723966 3.894120 8.868890 3.699181 2.783240 1.356662 4.936800 7.568567 6.014236 5.400689 2.430616 7.267087 6.752579 1.401649 9.919291 0.000000 4.437858 1.753622 7.521526 3.603147 1.354519 1.373871 4.253464 6.373918 5.465083 4.203704 2.337684 6.427233 5.376634 2.707548 8.702196 2.315388 0.000000 10.792655 10.000005 2.333051 7.834641 8.587337 11.019695 6.402370 3.639124 5.732979 5.938546 8.792303 4.351970 4.628807 10.165773 1.515605 11.165064 9.774281 0.000000 1.811476 6.854048 9.121376 3.866757 4.835672 4.712114 5.151096 7.766004 5.489638 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1.373796 2.822746 2.556279 5.320828 3.761929 3.144764 0.000000 6.388113 7.837473 2.500701 3.731190 5.451540 7.733179 2.464882 1.417638 1.409726 2.837544 5.001446 0.000000 6.865362 6.122044 2.388881 3.777541 4.335849 6.780746 2.447925 1.416761 2.808844 1.405134 4.542539 2.447731 0.000000 1.838948 4.530163 8.037434 2.429914 2.439086 2.440892 3.813441 6.646750 4.810945 4.573111 1.444590 6.155873 5.960997 0.000000 9.290026 9.859142 1.475777 6.537359 7.874554 10.283364 5.161625 2.464734 4.311447 4.919306 7.704475 2.902597 3.740268 8.963409 0.000000 2.832653 3.943946 9.108082 3.687661 2.772995 1.369231 4.982194 7.748123 6.106731 5.489738 2.432606 7.404349 6.894193 1.403602 10.136499 0.000000 4.553208 1.817319 7.954027 3.611478 1.359474 1.366628 4.397046 6.729460 5.780014 4.278747 2.332949 6.810603 5.581835 2.714354 9.193830 2.304477 0.000000 10.774743 10.844490 2.410964 7.948977 9.086226 11.523770 6.545554 3.730824 5.801844 6.105470 9.050737 4.400455 4.790184 10.358915 1.526271 11.478845 10.363945 0.000000 1.902417 6.933633 8.941884 3.799316 4.819896 4.823018 4.996997 7.589346 5.432605 6.080071 3.673671 6.760682 7.281828 2.857831 9.571519 3.658037 5.216698 11.034022 0.000000 7.046394 1.878363 7.015824 4.993316 2.918563 4.124022 4.957312 6.155131 6.307596 3.994342 4.275118 6.821472 4.753226 5.277582 8.450467 5.152615 2.855526 9.288903 7.573728 0.000000 2.464339 5.996089 6.159647 1.030291 3.267448 4.672961 2.088162 4.765848 2.536721 3.399703 2.007759 3.944883 4.536057 2.483919 6.842036 3.875706 4.339700 8.317810 3.249628 5.988383 0.000000 4.517475 7.642360 4.659336 2.626476 4.938344 6.805037 2.182604 3.433108 1.097754 3.444093 3.994714 2.166628 3.906580 4.759873 4.962289 6.136905 6.216947 6.486377 4.968132 7.131082 2.286434 0.000000 5.630043 4.004109 4.566997 2.757676 2.261307 4.677022 2.170811 3.448515 3.430584 1.089756 2.877022 3.927221 2.178612 4.306719 5.883088 4.980139 3.425523 6.967912 6.143770 2.915779 3.768786 4.339493 0.000000 6.964563 8.915022 2.797252 4.584915 6.476293 8.696496 3.445504 2.195494 2.163777 3.930860 5.915450 1.093532 3.449440 6.965390 2.603072 8.270251 7.834270 4.119030 7.286230 7.913967 4.607978 2.474006 5.020437 0.000000 7.765622 6.114884 2.564856 4.682736 4.786799 7.188995 3.445427 2.163263 3.903215 2.176839 5.253976 3.430260 1.094545 6.696974 4.037327 7.487974 5.899416 4.777468 8.164286 4.513392 5.519184 5.000902 2.526251 4.345429 0.000000 9.078858 10.101829 2.121334 6.476892 7.987520 10.350994 5.166612 2.748509 4.188682 5.107520 7.699291 2.842142 4.070579 8.888719 1.110000 10.112502 9.323771 2.188526 9.168258 8.785393 6.686541 4.708413 6.111506 2.354938 4.504483 0.000000 9.103158 10.064800 2.121375 6.480380 7.968776 10.327102 5.168158 2.748961 4.190951 5.107474 7.695383 2.844121 4.070028 8.892161 1.109914 10.101759 9.298122 2.188687 9.555902 8.745225 6.687195 4.710224 6.109556 2.356511 4.502449 1.802455 0.000000 2.973830 4.770822 10.128798 4.592564 3.867738 2.099605 5.948069 8.754042 6.981745 6.547819 3.438624 8.322643 7.952774 2.171972 11.108933 1.095142 3.291844 12.480596 3.737853 6.144171 4.602744 6.889006 6.070682 9.134683 8.572279 11.048837 11.038667 0.000000 11.407219 11.867846 3.384068 8.704489 10.007007 12.429408 7.332307 4.599503 6.438577 7.033314 9.874016 5.031409 5.770691 11.132070 2.170699 12.306242 11.309483 1.105213 11.640315 10.349490 8.975269 6.989451 7.946187 4.529814 5.842155 2.534266 2.535135 13.279399 0.000000 11.105643 10.776199 2.663726 8.210455 9.174526 11.607440 6.802401 4.000480 6.181777 6.235597 9.241152 4.823131 4.888828 10.583247 2.175767 11.643873 10.410261 1.103267 11.517069 9.161561 8.644247 6.930226 7.020150 4.665816 4.730664 3.105339 2.533424 12.664801 1.792577 0.000000 11.085191 10.808978 2.662597 8.206827 9.189408 11.627273 6.800306 3.999195 6.179656 6.234391 9.243323 4.821463 4.887944 10.579407 2.175729 11.652029 10.431651 1.103293 11.199336 9.197967 8.643040 6.928638 7.020441 4.664937 4.730973 2.533831 3.105397 12.672556 1.792706 1.788697 0.000000 2.491412 6.735759 9.714457 4.479077 4.992177 4.523507 5.722633 8.362214 6.324946 6.658260 4.043023 7.646341 7.915122 3.052288 10.434596 3.427980 5.115577 11.867531 1.099489 7.591935 4.098226 5.960649 6.559952 8.240759 8.717174 10.047579 10.472607 3.314277 12.520384 12.331597 11.974761 0.000000 2.504032 6.696481 8.089178 3.318832 4.469330 4.934731 4.330125 6.771771 4.747592 5.356524 3.391137 6.000213 6.482827 3.008761 8.730528 3.961786 5.054557 10.162682 1.100404 7.103886 2.900880 4.390296 5.482037 6.548736 7.352438 8.287280 8.804950 4.300617 10.782130 10.685536 10.265769 1.808178 0.000000 2.450374 8.023664 9.448282 4.555641 5.844618 5.863302 5.668397 8.126007 5.866188 6.859925 4.628436 7.156506 7.982795 3.817201 9.931849 4.637154 6.288949 11.415423 1.101292 8.632530 3.831787 5.225978 7.041166 7.536336 8.921927 9.453063 9.864360 4.588415 11.935093 11.955217 11.620283 1.805842 1.806785 0.000000 6.868947 2.480141 6.477187 4.655063 2.829121 4.345700 4.511705 5.617159 5.824790 3.508877 4.082399 6.294352 4.230444 5.179975 7.901483 5.225237 3.048387 8.751134 7.157837 1.099502 5.660873 6.673779 2.475465 7.380131 4.012963 8.134854 8.296432 6.249872 9.804156 8.732985 8.579167 7.205687 6.560156 8.200738 0.000000 8.122895 2.416312 7.587831 6.082546 4.010473 4.970002 5.968171 6.877196 7.280075 4.896700 5.372727 7.678388 5.461586 6.335003 9.052537 6.103710 3.802126 9.751923 8.623941 1.101335 7.083333 8.148971 3.854361 8.763079 5.028930 9.446671 9.398094 7.045029 10.837839 9.551666 9.597360 8.590891 8.148338 9.692053 1.808442 0.000000 6.864204 2.478807 6.447790 4.626597 2.807672 4.328630 4.478066 5.583788 5.776056 3.497430 4.063795 6.246200 4.216860 5.171401 7.860061 5.211768 3.032252 8.716978 7.612098 1.099368 5.617450 6.617093 2.495740 7.324629 4.019609 8.285704 8.050594 6.235346 9.763744 8.518384 8.737648 7.761553 7.167316 8.627511 1.804896 1.808859 0.000000 0.3868199 0.1361710 0.1028253 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= 236 236 236 237 237 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 65449 LenC2= 10817 LenP2D= 33146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.93D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 233 234 234 234 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1577.73044271388 -1577.80725042143 -0.076807707553 -1578.02610389583 -0.218853474394 -1578.03115207434 -0.005048178518 -1578.07119018887 -0.040038114527 -1578.07475467801 -0.003564489142 -1578.07507155880 -0.000316880787 -1578.07512366999 -0.000052111187 -1578.07513390078 -0.000010230794 -1578.07530147201 -0.000167571228 -1578.07530152175 -0.000000049747 -1578.07530169642 -0.000000174661 -1578.07530194538 -0.000000248963 -1578.07530196549 -0.000000020113 -1578.07530196661 -0.000000001117 -1578.07530196669 -0.000000000085 -1578.07530196667 0.000000000025 -1578.07530196672 -0.000000000056 -1578.07530197 18 1.573040019686e+03 -7.160378564060e+03 2.285557584077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85959515e+00 -1.35644831e+00 -1.02161359e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000742451 -0.044358109 0.033552329 0.029121856 0.024904573 -0.001117259 -0.011856107 0.005328750 0.000207512 -0.009293728 0.007741668 -0.001683271 -0.003238702 -0.015052963 0.000976573 0.004396685 0.009680000 -0.000002139 0.015928487 -0.006710232 0.000094877 0.004057958 0.008572625 0.007326546 0.003864464 -0.002846678 0.001004282 0.009521943 0.003668832 0.006705444 -0.002370382 0.014692773 0.000196822 -0.005030276 -0.002577728 -0.002530387 -0.000129371 -0.001333585 -0.001857260 -0.000429134 0.026302262 -0.003173063 0.000736311 0.007969596 0.006183215 -0.000637733 0.008530983 -0.001023935 0.001598125 -0.025261875 0.001136408 -0.008608544 0.001132963 -0.001748166 0.005576560 -0.007163601 -0.026109819 -0.029923665 -0.001111864 -0.002595132 0.007007610 0.002612280 -0.000097540 0.002913634 -0.002995911 -0.001814942 -0.000091784 -0.001891384 -0.001320707 -0.004171308 -0.002697723 -0.003277603 -0.002266073 0.002018489 0.001201727 -0.002248316 -0.002691772 -0.004242810 -0.002764570 -0.004176619 -0.002318576 -0.003542214 -0.000763882 0.000360377 -0.004872259 -0.002580416 -0.003388976 0.000591777 -0.002634603 0.002946681 0.002323058 0.001655915 -0.002800868 0.003985359 0.001984357 -0.000675054 -0.004830109 0.001418483 -0.002893055 -0.000092264 -0.003119148 0.000838815 0.001676513 -0.001170638 -0.000988647 0.002676735 0.003277445 -0.000060369 -0.000322986 -0.000353262 0.002987970 0.044358109 0.009373427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1578.09542622090 -1578.09545607781 -0.000029856909 -1578.09545576144 0.000000316367 -1578.09545352226 0.000002239181 -1578.09545348975 0.000000032508 -1578.09545367117 -0.000000181423 -1578.09545397988 -0.000000308701 -1578.09545400256 -0.000000022683 -1578.09545400310 -0.000000000538 -1578.09545400325 -0.000000000152 -1578.09545400322 0.000000000031 -1578.09545400 11 1.572181867400e+03 -7.100804393181e+03 2.256132178640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.104610 -88.093824 -18.790916 -14.048681 -14.009988 -14.001900 -10.005030 -9.994767 -9.964691 -9.959860 -9.956119 -9.954187 -9.946502 -9.932987 -9.918286 -9.917169 -9.914034 -9.906537 -9.904822 -9.896720 -7.705214 -7.694945 -5.728563 -5.723707 -5.718248 -5.714137 -5.712604 -5.704630 -0.966774 -0.927023 -0.885323 -0.816304 -0.781960 -0.757553 -0.727862 -0.710467 -0.688770 -0.685029 -0.666699 -0.628314 -0.608208 -0.585568 -0.579891 -0.569296 -0.549517 -0.537711 -0.502869 -0.488619 -0.482355 -0.454780 -0.432728 -0.422928 -0.413616 -0.409299 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0.23632 1.17431 0.81436 0.72412 0.81348 0.95496 0.95052 0.77417 0.25690 0.23286 0.13461 1.17427 0.81432 0.72554 0.81949 0.79792 0.93780 0.95905 0.13834 0.21556 0.25465 0.48496 0.20457 0.51561 0.26014 0.50860 0.18158 0.51642 0.23759 0.51174 0.24008 0.51473 0.27911 0.51469 0.27824 0.51409 0.21919 0.50764 0.28530 0.50836 0.25879 0.50837 0.25921 0.50699 0.21583 0.50712 0.22545 0.50619 0.23482 0.50636 0.22175 0.50586 0.24743 0.50588 0.21803 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S S O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.158064 0.279110 -0.264404 -0.437746 -0.037345 0.026254 0.459739 0.338407 -0.480075 -0.311969 0.286276 -0.330468 -0.379920 -0.336335 -0.244111 -0.285776 -0.377122 -0.684630 -0.830285 -0.836948 0.310466 0.224252 0.309816 0.245994 0.248177 0.206153 0.207072 0.266720 0.207059 0.232854 0.232424 0.277186 0.267433 0.258996 0.271885 0.246709 0.276088 0.00000 -1.71275517e+00 -1.42743934e+00 -9.48061733e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3534 -3.6282 -2.4097 6.1581 -132.2490 -123.1779 -136.6019 -6.4955 -7.5077 4.6754 -1.5727 7.4984 -5.9257 -6.4955 -7.5077 4.6754 -372.3006 -17.0237 -71.0663 -78.5976 -118.2680 -74.1260 -58.3508 -17.2947 -40.6631 4.5197 -9278.7873 -3104.9021 -498.1907 -198.7588 -555.7494 -76.2759 -167.2184 -495.7394 -263.2284 -2304.1639 -1738.1385 -648.8770 -60.6697 -243.8353 -53.3565 0 -1578.095454 8.87E-9 2.329E-5 -1.1692753,5.5748588,-4.4055835,-4.8292402,-5.5818185,3.4760329 C01 [X(C14H17N3O1S2)] -1.7127552 -1.4274393 -0.9480617 @ -0.000001264 -0.000024854 -0.000033323 -0.000018131 0.000009164 0.000035646 -0.000011650 0.000008999 0.000018794 0.000013507 -0.000037125 -0.000000189 0.000041721 0.000028835 0.000065233 -0.000022091 0.000004133 0.000062091 -0.000013551 0.000003043 0.000030940 0.000037952 -0.000034991 -0.000008382 -0.000003423 0.000012563 -0.000009127 -0.000001271 -0.000011176 -0.000019286 -0.000010603 -0.000040252 -0.000050009 -0.000019976 0.000013602 0.000008323 -0.000013406 0.000019049 0.000000658 -0.000008285 0.000082087 0.000017654 0.000008016 -0.000014348 -0.000008700 0.000019454 -0.000056118 -0.000023309 -0.000016610 -0.000018005 -0.000132968 0.000008274 -0.000004119 0.000001149 -0.000003676 0.000009591 0.000032619 0.000001651 -0.000005313 -0.000008996 0.000010091 0.000004261 -0.000005926 0.000002336 0.000004630 -0.000001044 -0.000006311 0.000004984 0.000021039 0.000003896 0.000003266 -0.000001595 0.000003824 -0.000003010 0.000000059 0.000002578 0.000006664 0.000005297 0.000001602 0.000003743 0.000001085 0.000000597 0.000006478 -0.000009128 -0.000003208 0.000005450 0.000003729 -0.000001848 -0.000001078 0.000001072 -0.000004459 -0.000000278 0.000006917 -0.000001967 0.000001330 -0.000005654 0.000001731 0.000001410 -0.000003826 0.000000484 0.000005537 -0.000006128 0.000012196 0.000013712 0.000018933 -0.000004093 0.000009234 0.000003729 -0.000004084 -0.000011097 -0.000007374 290.2992999999998 AuxInfo=1/0/N:18,19,20,15,9,10,12,13,16,7,8,14,11,17,6,4,5,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2/rA:37SSONN2N2C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s3;s7;s7;s4s5;s8s9;s8s10;s1s11;s3;s6s14;s2s5s6;s15;s1;s2;s4;s9;s10;s12;s13;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000244106 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H17N3OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2992999999998 0 1 AuxInfo=1/0/N:18,19,20,15,9,10,12,13,16,7,8,14,11,17,6,4,5,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2/rA:37SSONN2N2C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s3;s7;s7;s4s5;s8s9;s8s10;s1s11;s3;s6s14;s2s5s6;s15;s1;s2;s4;s9;s10;s12;s13;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32533.inp" -scrdir="/scratch/" chk=000244106-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 000244106 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 32 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000141 0.000034 0.120559 0.028293 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.059596e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1694.3948654914 250 572 250 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2992999999998 AuxInfo=1/0/N:18,19,20,15,9,10,12,13,16,7,8,14,11,17,6,4,5,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2/rA:37SSONN2N2C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s3;s7;s7;s4s5;s8s9;s8s10;s1s11;s3;s6s14;s2s5s6;s15;s1;s2;s4;s9;s10;s12;s13;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.368347 0.000000 8.616782 8.488439 0.000000 3.091384 5.147098 5.665782 0.000000 4.142182 2.749386 6.676445 2.398380 0.000000 4.128440 2.671572 9.115932 4.199822 2.444996 0.000000 4.455125 5.609290 4.245000 1.421633 3.043313 5.269914 0.000000 7.218871 7.447140 1.404032 4.263814 5.412577 7.830403 2.844370 0.000000 4.979156 7.027366 3.761990 2.421311 4.437759 6.562756 1.418999 2.442739 0.000000 5.590066 5.055970 3.696098 2.513525 2.981611 5.420758 1.422801 2.456114 2.447074 0.000000 2.871420 4.017928 6.690748 1.377552 1.373796 2.822747 2.556280 5.320828 3.761928 3.144765 0.000000 6.388113 7.837473 2.500701 3.731190 5.451539 7.733180 2.464881 1.417639 1.409726 2.837544 5.001446 0.000000 6.865362 6.122045 2.388880 3.777541 4.335849 6.780746 2.447924 1.416760 2.808844 1.405133 4.542540 2.447730 0.000000 1.838948 4.530163 8.037434 2.429914 2.439085 2.440891 3.813441 6.646750 4.810945 4.573112 1.444590 6.155873 5.960997 0.000000 9.290026 9.859142 1.475777 6.537359 7.874553 10.283365 5.161625 2.464735 4.311448 4.919306 7.704475 2.902598 3.740267 8.963410 0.000000 2.832652 3.943946 9.108082 3.687661 2.772994 1.369232 4.982194 7.748122 6.106730 5.489738 2.432605 7.404349 6.894193 1.403601 10.136499 0.000000 4.553209 1.817319 7.954027 3.611478 1.359475 1.366629 4.397047 6.729460 5.780014 4.278747 2.332950 6.810603 5.581835 2.714355 9.193830 2.304478 0.000000 10.774744 10.844490 2.410965 7.948977 9.086226 11.523771 6.545554 3.730825 5.801845 6.105470 9.050737 4.400456 4.790184 10.358915 1.526271 11.478845 10.363945 0.000000 1.902416 6.933634 8.941884 3.799316 4.819895 4.823019 4.996998 7.589346 5.432604 6.080072 3.673671 6.760682 7.281828 2.857831 9.571520 3.658037 5.216699 11.034023 0.000000 7.046394 1.878363 7.015824 4.993316 2.918563 4.124022 4.957312 6.155130 6.307596 3.994342 4.275118 6.821472 4.753226 5.277582 8.450467 5.152615 2.855526 9.288903 7.573729 0.000000 2.464340 5.996090 6.159646 1.030290 3.267447 4.672961 2.088162 4.765847 2.536721 3.399703 2.007758 3.944882 4.536056 2.483919 6.842036 3.875706 4.339700 8.317810 3.249629 5.988383 0.000000 4.517476 7.642360 4.659335 2.626477 4.938343 6.805038 2.182604 3.433108 1.097753 3.444093 3.994714 2.166627 3.906579 4.759874 4.962290 6.136905 6.216947 6.486377 4.968133 7.131082 2.286434 0.000000 5.630043 4.004109 4.566996 2.757676 2.261307 4.677023 2.170811 3.448514 3.430584 1.089756 2.877023 3.927221 2.178612 4.306719 5.883088 4.980139 3.425524 6.967912 6.143770 2.915779 3.768786 4.339492 0.000000 6.964563 8.915022 2.797251 4.584916 6.476293 8.696496 3.445504 2.195494 2.163777 3.930860 5.915450 1.093532 3.449439 6.965390 2.603072 8.270251 7.834271 4.119030 7.286231 7.913967 4.607977 2.474006 5.020437 0.000000 7.765622 6.114884 2.564856 4.682736 4.786799 7.188995 3.445427 2.163262 3.903215 2.176839 5.253977 3.430260 1.094545 6.696975 4.037327 7.487973 5.899416 4.777468 8.164286 4.513392 5.519184 5.000902 2.526251 4.345429 0.000000 9.078858 10.101829 2.121334 6.476892 7.987519 10.350994 5.166611 2.748509 4.188682 5.107519 7.699291 2.842142 4.070578 8.888719 1.110001 10.112502 9.323771 2.188527 9.168257 8.785392 6.686540 4.708412 6.111506 2.354937 4.504483 0.000000 9.103158 10.064800 2.121376 6.480380 7.968776 10.327103 5.168158 2.748961 4.190951 5.107474 7.695383 2.844121 4.070028 8.892161 1.109915 10.101758 9.298122 2.188688 9.555902 8.745225 6.687195 4.710224 6.109556 2.356510 4.502450 1.802455 0.000000 2.973830 4.770823 10.128798 4.592564 3.867738 2.099605 5.948069 8.754042 6.981745 6.547820 3.438624 8.322643 7.952774 2.171972 11.108933 1.095142 3.291844 12.480596 3.737853 6.144171 4.602745 6.889007 6.070682 9.134683 8.572279 11.048837 11.038667 0.000000 11.407219 11.867846 3.384068 8.704490 10.007006 12.429408 7.332307 4.599503 6.438578 7.033314 9.874016 5.031409 5.770690 11.132070 2.170699 12.306242 11.309484 1.105213 11.640315 10.349490 8.975268 6.989451 7.946187 4.529813 5.842155 2.534267 2.535135 13.279399 0.000000 11.105643 10.776200 2.663727 8.210456 9.174527 11.607441 6.802401 4.000481 6.181777 6.235597 9.241153 4.823132 4.888829 10.583248 2.175767 11.643873 10.410262 1.103268 11.517070 9.161561 8.644247 6.930226 7.020150 4.665816 4.730665 3.105340 2.533424 12.664802 1.792576 0.000000 11.085191 10.808978 2.662598 8.206827 9.189408 11.627273 6.800306 3.999195 6.179656 6.234390 9.243323 4.821463 4.887944 10.579407 2.175729 11.652029 10.431651 1.103293 11.199336 9.197967 8.643039 6.928637 7.020441 4.664937 4.730973 2.533831 3.105397 12.672556 1.792707 1.788697 0.000000 2.491412 6.735760 9.714457 4.479077 4.992177 4.523506 5.722633 8.362214 6.324946 6.658261 4.043023 7.646341 7.915123 3.052288 10.434596 3.427980 5.115577 11.867531 1.099490 7.591935 4.098227 5.960650 6.559952 8.240760 8.717175 10.047579 10.472607 3.314277 12.520385 12.331598 11.974761 0.000000 2.504032 6.696481 8.089177 3.318831 4.469329 4.934731 4.330125 6.771771 4.747591 5.356524 3.391137 6.000212 6.482827 3.008761 8.730529 3.961786 5.054557 10.162682 1.100405 7.103886 2.900880 4.390296 5.482037 6.548736 7.352438 8.287280 8.804949 4.300617 10.782130 10.685536 10.265768 1.808179 0.000000 2.450373 8.023664 9.448282 4.555640 5.844617 5.863302 5.668397 8.126007 5.866187 6.859926 4.628436 7.156505 7.982795 3.817201 9.931849 4.637154 6.288949 11.415423 1.101291 8.632529 3.831788 5.225978 7.041166 7.536336 8.921927 9.453062 9.864360 4.588415 11.935093 11.955218 11.620283 1.805842 1.806786 0.000000 6.868947 2.480141 6.477186 4.655063 2.829122 4.345700 4.511705 5.617158 5.824790 3.508877 4.082399 6.294352 4.230444 5.179975 7.901483 5.225237 3.048387 8.751134 7.157837 1.099502 5.660873 6.673779 2.475466 7.380131 4.012963 8.134854 8.296432 6.249872 9.804156 8.732985 8.579166 7.205687 6.560156 8.200738 0.000000 8.122894 2.416312 7.587830 6.082546 4.010474 4.970002 5.968171 6.877195 7.280074 4.896700 5.372727 7.678388 5.461586 6.335002 9.052537 6.103710 3.802125 9.751923 8.623941 1.101335 7.083332 8.148970 3.854361 8.763079 5.028930 9.446670 9.398093 7.045029 10.837838 9.551666 9.597360 8.590891 8.148337 9.692053 1.808441 0.000000 6.864205 2.478807 6.447789 4.626597 2.807673 4.328631 4.478066 5.583788 5.776056 3.497430 4.063796 6.246200 4.216861 5.171402 7.860061 5.211769 3.032252 8.716979 7.612098 1.099367 5.617450 6.617093 2.495740 7.324629 4.019609 8.285704 8.050594 6.235346 9.763744 8.518385 8.737648 7.761554 7.167316 8.627511 1.804895 1.808858 0.000000 C14H17N3OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2992999999998 AuxInfo=1/0/N:18,19,20,15,9,10,12,13,16,7,8,14,11,17,6,4,5,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2/rA:37SSONN2N2C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s3;s7;s7;s4s5;s8s9;s8s10;s1s11;s3;s6s14;s2s5s6;s15;s1;s2;s4;s9;s10;s12;s13;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3868199 0.1361710 0.1028253 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 65449 LenC2= 10817 LenP2D= 33146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.93D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1577.75758165128 -1577.82037157363 -0.062789922347 -1578.04622772817 -0.225856154542 -1578.04111823512 0.005109493055 -1578.09133017550 -0.050211940389 -1578.09500371266 -0.003673537155 -1578.09539939644 -0.000395683775 -1578.09546642308 -0.000067026642 -1578.09547616445 -0.000009741377 -1578.09545921475 0.000016949707 -1578.09545910179 0.000000112953 -1578.09545943020 -0.000000328407 -1578.09545966077 -0.000000230572 -1578.09545968167 -0.000000020897 -1578.09545968269 -0.000000001024 -1578.09545968288 -0.000000000188 -1578.09545968287 0.000000000008 -1578.09545968289 -0.000000000017 -1578.09545968 18 1.572181859185e+03 -7.100804139317e+03 2.256131954958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128580. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 8.46D+02 2.13D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 2.60D+02 3.00D+00. 111 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.23D+00 1.43D-01. 111 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.28D-03 3.96D-03. 85 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 2.29D-07 7.95D-05. 18 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.95D-11 4.23D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 3.01D-15 7.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 549 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.156 -0.886 267.410 1.566 2.499 112.029 605.043 -17.362 526.697 10.353 20.591 184.221 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2934.500S 2018-01-19T19:41:27.000+01:00 -88.10461 -88.09383 -18.79092 -14.04869 -14.00999 -14.00190 -10.00503 -9.99477 -9.96468 -9.95986 -9.95611 -9.95419 -9.94651 -9.93299 -9.91829 -9.91717 -9.91403 -9.90653 -9.90481 -9.89672 -7.70521 -7.69495 -5.72856 -5.72371 -5.71826 -5.71414 -5.71261 -5.70464 -0.96677 -0.92703 -0.88533 -0.81631 -0.78196 -0.75755 -0.72786 -0.71047 -0.68877 -0.68503 -0.66670 -0.62832 -0.60821 -0.58557 -0.57989 -0.56930 -0.54952 -0.53771 -0.50287 -0.48862 -0.48235 -0.45478 -0.43273 -0.42293 -0.41362 -0.40930 -0.40646 -0.40477 -0.39220 -0.38898 -0.38147 -0.37982 -0.37026 -0.36804 -0.36082 -0.35482 -0.34739 -0.34366 -0.34273 -0.32290 -0.31741 -0.31491 -0.29452 -0.28374 -0.28232 -0.27404 -0.25039 -0.23636 -0.23239 -0.22816 -0.19999 -0.19930 -0.17689 -0.07018 -0.06424 -0.04371 -0.01064 -0.00236 0.00495 0.00946 0.03735 0.05058 0.06229 0.07592 0.07865 0.08635 0.10139 0.10436 0.10955 0.11706 0.12494 0.13371 0.14234 0.14925 0.15346 0.15875 0.15906 0.16159 0.16411 0.16675 0.17188 0.18019 0.18042 0.18656 0.19293 0.19833 0.21331 0.22036 0.22780 0.23864 0.24391 0.24801 0.25298 0.25507 0.25900 0.26600 0.26693 0.27779 0.28002 0.28437 0.29351 0.29454 0.30261 0.30881 0.31400 0.32456 0.33032 0.33569 0.34212 0.34373 0.35514 0.36048 0.37174 0.37882 0.38341 0.39293 0.39711 0.39994 0.40770 0.41146 0.42015 0.42879 0.43233 0.44039 0.45134 0.46422 0.47021 0.47963 0.48868 0.50112 0.51603 0.51914 0.53626 0.55381 0.56282 0.57461 0.58576 0.59503 0.60375 0.61599 0.61751 0.62430 0.63421 0.64885 0.65284 0.65927 0.68983 0.70439 0.72424 0.73795 0.75314 0.78170 0.80894 0.81289 0.82240 0.83922 0.86202 0.87533 0.88995 0.89280 0.91575 0.92682 0.93718 0.95247 0.95391 0.97835 0.98961 1.01085 1.01594 1.03102 1.04904 1.05513 1.06281 1.06510 1.07131 1.07441 1.07793 1.08524 1.08613 1.13019 1.14798 1.17053 1.20226 1.22508 1.24581 1.27369 1.27766 1.32609 1.38891 1.41827 1.43698 1.48326 1.56566 1.80225 5.11965 5.12706 5.13252 5.16638 5.17922 5.20828 7.41915 7.49706 22.28597 22.37161 22.45176 22.49614 22.53046 22.54436 22.55249 22.56525 22.57776 22.62375 22.63217 22.69365 22.71138 22.78286 31.50167 31.51583 31.55861 41.56529 191.66819 191.75794 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S S O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.158024 0.279097 -0.264384 -0.437775 -0.037474 0.026274 0.459887 0.338353 -0.479925 -0.312037 0.286508 -0.330413 -0.379886 -0.336468 -0.244189 -0.285716 -0.377178 -0.684592 -0.830280 -0.836920 0.310502 0.224182 0.309716 0.245948 0.248148 0.206159 0.207090 0.266710 0.207055 0.232846 0.232419 0.277187 0.267439 0.258997 0.271892 0.246712 0.276092 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 S S O N N N C C C C C C C C C C C C C C 0.158024 0.279097 -0.264384 -0.127273 -0.037474 0.026274 0.459887 0.338353 -0.255743 -0.002321 0.286508 -0.084465 -0.131738 -0.336468 0.169060 -0.019006 -0.377178 -0.012273 -0.026655 -0.042224 0.00000 1.80893024e+00 -1.51679767e+00 5.44569437e-01 3.45156119e+02 -8.86074524e-01 2.67410290e+02 1.56569270e+00 2.49916372e+00 1.12028541e+02 -6.2203 0.0015 0.0019 0.0021 3.5099 5.0944 27.0147 30.0157 47.2018 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5460 30.0011 47.1963 50.8214 58.7602 73.6064 97.9567 111.2709 122.4297 131.1348 143.6131 162.5848 166.4301 171.6393 179.6868 223.1380 243.2155 250.6056 283.5463 326.6086 354.7596 372.0976 374.9444 398.0580 415.6322 443.2669 452.8580 503.5328 522.6055 566.4329 621.1409 626.8582 650.5628 655.7137 670.0026 722.5398 728.5357 744.6506 755.1831 780.1703 804.1781 830.2376 837.1035 849.0609 902.4507 922.2861 934.4705 937.8001 966.7355 978.6725 982.3184 984.7974 987.0960 996.0441 1001.4729 1037.6227 1113.9481 1120.2572 1136.1941 1165.4440 1179.7602 1190.7910 1216.1693 1248.9978 1261.6945 1285.4173 1304.1390 1326.3211 1339.4373 1348.2622 1355.8100 1370.6356 1399.4171 1415.7676 1431.2585 1440.8898 1442.9496 1447.2502 1458.4836 1459.1327 1460.8933 1476.6872 1487.1778 1504.6586 1523.5483 1560.7158 1598.9318 1630.0118 2950.5652 2997.2748 3008.0857 3013.8373 3018.4410 3094.5633 3106.1940 3113.4855 3138.4800 3141.2287 3144.1602 3145.3900 3146.3867 3158.1315 3165.3853 3205.6720 3397.8362 3.2316 4.1923 3.5946 3.9212 4.8631 5.1717 4.5307 1.7653 3.9246 1.1219 3.9570 5.1824 4.0917 3.2414 1.3091 5.5110 1.2388 4.8890 5.6397 9.0143 6.9027 5.5465 5.1418 4.8387 3.0743 5.0225 4.5105 9.0814 2.3916 7.4278 6.6870 7.2519 7.1389 7.4600 7.4908 3.5011 6.9016 1.7727 4.7837 2.8930 1.3317 1.1194 5.5011 1.5020 3.2726 1.3840 1.4081 5.6783 1.1774 1.2142 4.0181 1.2776 1.2769 1.6481 2.5781 2.8349 1.7607 1.5170 1.4406 3.8963 1.4070 3.5518 2.4319 3.7357 1.1427 5.2486 1.4370 1.6936 1.1331 1.3348 2.4140 1.5744 1.2776 4.2667 3.0009 1.0530 1.1356 3.4224 1.0642 1.1010 1.0400 1.0849 1.1608 2.1168 6.0571 3.8994 3.1806 6.3564 1.0552 1.0362 1.1075 1.0278 1.0281 1.0989 1.1013 1.0899 1.1048 1.1037 1.1048 1.0942 1.1058 1.0910 1.0934 1.0939 1.0753 0.0013 0.0022 0.0047 0.0060 0.0099 0.0165 0.0256 0.0129 0.0347 0.0114 0.0481 0.0807 0.0668 0.0563 0.0249 0.1617 0.0432 0.1809 0.2671 0.5665 0.5118 0.4525 0.4259 0.4517 0.3129 0.5814 0.5450 1.3566 0.3849 1.4041 1.5201 1.6790 1.7802 1.8898 1.9812 1.0769 2.1582 0.5791 1.6074 1.0375 0.5074 0.4546 2.2712 0.6380 1.5703 0.6936 0.7244 2.9423 0.6483 0.6852 2.2844 0.7300 0.7330 0.9633 1.5234 1.7983 1.2873 1.1217 1.0958 3.1181 1.1538 2.9674 2.1192 3.4336 1.0718 5.1095 1.4400 1.7553 1.1977 1.4296 2.6145 1.7426 1.4742 5.0388 3.6219 1.2881 1.3931 4.2235 1.3337 1.3810 1.3078 1.3939 1.5126 2.8236 8.2837 5.5962 4.7909 9.9505 5.4127 5.4845 5.9041 5.5002 5.5191 6.2001 6.2607 6.2248 6.4118 6.4165 6.4351 6.3783 6.4501 6.4109 6.4551 6.6232 7.3142 1.1688 0.2742 0.6934 2.3381 0.4459 1.2838 1.2579 2.1192 0.9757 0.0513 0.1739 1.3882 2.6588 3.5239 0.9563 0.0987 0.8427 4.6802 0.3372 0.7224 2.3543 0.4949 1.0122 7.2633 0.0206 3.8823 3.1024 3.6518 22.2274 31.8431 1.8368 1.1098 0.3354 0.1618 0.7103 0.4653 4.1694 4.7975 7.7793 13.3541 72.8872 0.1124 5.3348 60.2050 61.6490 1.7740 12.1118 40.5094 3.3510 7.2029 5.3361 29.7219 0.5361 6.1732 4.5901 98.0681 4.3618 19.2538 4.4835 177.0685 88.3851 34.2720 301.6152 42.4731 0.0972 17.0243 9.7365 233.7453 0.4155 49.7020 32.8038 21.6816 27.1751 57.1820 47.2354 14.8665 15.9541 49.2174 32.7071 1.6290 11.9424 73.5565 95.3935 323.4115 380.2352 468.4445 288.7078 1.9796 47.7046 30.4286 38.7018 26.0255 17.1603 30.1203 34.2950 18.2183 12.3515 16.8481 7.1027 12.6414 12.4088 4.7375 16.3168 11.2488 76.4484 16 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 0.03 0.00 0.01 -0.05 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