Gaussian 09 GINC-KIMIK2067 CBGUSER 000266851 EM64L-G09RevD.01 3-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 282.25239999999985 0 1 AuxInfo=1/0/N:21,17,16,13,12,19,20,14,15,11,6,9,5,18,8,7,10,4,2,3,1/E:(6,7)(8,9)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:38SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s6;s7;s4;s1;s8s9;s7;s8;s10;s10;s12;s13s16;;s14s18;s15s18;s18;s5;s5;s6;s6;s9;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4339.inp" -scrdir="/scratch/" chk=000266851.chk nprocshared=4 mem=3GB #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 000266851 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 20 21 21 21 2 3 4 10 5 9 6 22 23 7 24 25 8 12 11 13 11 26 14 15 27 16 28 17 29 19 30 20 31 17 32 33 19 20 21 34 35 36 37 38 1.4468 1.4467 1.7316 1.7219 1.4806 1.4064 1.5393 1.117 1.1138 1.5008 1.1079 1.111 1.4112 1.4056 1.4601 1.4151 1.3503 1.1083 1.3994 1.4005 1.099 1.3931 1.0887 1.3915 1.0893 1.3947 1.0965 1.3934 1.0958 1.4002 1.0872 1.0881 1.4057 1.4074 1.4909 1.0886 1.0888 1.1015 1.0986 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 4 1 1 5 4 4 4 6 6 22 5 5 5 7 7 24 6 6 8 7 7 11 4 4 11 1 1 14 8 8 9 7 7 16 8 8 17 10 10 19 10 10 20 12 12 17 13 13 16 19 19 20 14 14 18 15 15 18 18 18 18 36 36 37 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 4 10 4 10 10 5 9 9 6 22 23 22 23 23 7 24 25 24 25 25 8 12 12 11 13 13 11 26 26 14 15 15 9 27 27 16 28 28 17 29 29 19 30 30 20 31 31 17 32 32 16 33 33 20 21 21 18 34 34 18 35 35 36 37 38 37 38 38 121.5474 105.8355 109.0253 105.6877 109.434 103.7784 119.3988 120.4718 119.9926 111.0935 109.0791 109.5412 109.9702 110.9441 106.0736 110.7003 109.4776 110.5784 111.1631 109.4046 105.396 121.568 118.4624 119.9663 125.1494 118.1985 116.6357 129.0017 112.595 118.398 120.0828 120.1731 119.7401 131.6086 112.8294 115.5572 120.9499 119.6072 119.4429 121.3806 119.2685 119.3501 120.3244 120.0031 119.6695 120.2731 120.0717 119.6527 119.5679 120.2775 120.1545 119.9359 120.0892 119.9748 119.492 120.704 119.8031 120.0594 119.842 120.0976 120.1044 119.956 119.9391 111.1386 113.1551 111.5995 106.8593 106.8272 106.9053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2 2 3 3 10 10 2 2 3 3 4 4 1 1 1 9 9 9 1 1 5 5 4 4 4 22 22 22 23 23 23 5 5 24 24 25 25 6 6 12 12 6 6 8 8 7 7 13 13 7 7 11 11 4 4 26 26 1 1 15 15 1 1 14 14 7 7 28 28 8 8 29 29 10 10 30 30 10 10 31 31 12 12 32 32 20 20 21 21 19 19 21 21 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 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 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 5 9 5 9 5 9 14 15 14 15 14 15 6 22 23 6 22 23 11 26 11 26 7 24 25 7 24 25 7 24 25 8 12 8 12 8 12 11 13 11 13 16 28 16 28 9 27 9 27 17 29 17 29 8 27 8 27 19 30 19 30 20 31 20 31 17 32 17 32 16 33 16 33 18 34 18 34 18 35 18 35 13 33 13 33 14 34 14 34 15 35 15 35 36 37 38 36 37 38 -29.7965 154.4558 -159.9284 24.324 84.9396 -90.8081 17.9271 -161.3372 153.0429 -26.2215 -94.5153 86.2204 -116.9576 121.6597 5.9616 58.8108 -62.5719 -178.2701 166.278 -14.5919 -9.4445 169.6857 -88.2298 148.8812 33.186 32.6295 -90.2595 154.0453 149.6627 26.7737 -88.9215 52.5145 -126.8182 174.4198 -4.9129 -69.591 111.0762 2.3208 -179.2069 -178.3563 0.116 179.39 -0.5916 0.0463 -179.9353 -19.8935 160.958 161.6127 -17.5358 -0.0503 179.6309 178.5523 -1.7665 -0.9872 178.1429 179.9257 -0.9442 179.8215 -0.8056 -0.9109 178.462 -179.8391 0.736 0.894 -178.5309 -0.2758 179.8579 179.7059 -0.1605 -0.1782 179.8015 -179.8591 0.1205 0.345 179.9744 -179.03 0.5994 -0.3118 179.9364 179.1155 -0.6363 0.3396 -179.6401 -179.7939 0.2264 0.2391 -179.3893 179.8842 0.2557 -0.2555 179.4963 -179.9038 -0.152 -115.0454 5.1893 125.8183 64.5985 -175.1667 -54.5378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 218 228 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 11849 LenP2D= 37432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.49D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00450 0.00554 0.00792 0.00886 0.00968 0.01214 0.01455 0.01544 0.01557 0.01771 0.01833 0.02008 0.02024 0.02030 0.02057 0.02074 0.02088 0.02094 0.02112 0.02116 0.02128 0.02129 0.02136 0.02145 0.02158 0.02162 0.02290 0.03734 0.04845 0.05224 0.05395 0.06399 0.07187 0.07297 0.08820 0.09364 0.09555 0.10151 0.10561 0.12119 0.15168 0.15716 0.15857 0.15899 0.15980 0.15995 0.15997 0.15999 0.16000 0.16000 0.16001 0.16010 0.16022 0.16072 0.16931 0.18136 0.19436 0.20360 0.21363 0.21991 0.22004 0.22219 0.22668 0.22777 0.23607 0.24127 0.24583 0.24930 0.25018 0.27653 0.28356 0.31748 0.32183 0.32369 0.32547 0.32826 0.32859 0.33467 0.33566 0.33672 0.33809 0.33906 0.34077 0.34151 0.34910 0.34946 0.34968 0.34990 0.35057 0.35175 0.36650 0.37651 0.39742 0.40839 0.41321 0.41849 0.43652 0.44854 0.44975 0.45842 0.45914 0.45931 0.46397 0.46554 0.49691 0.53640 0.57342 0.96255 RFO step: Lambda=-6.83804327D-08. 1 2 3 0.00156972 0.00000164 0.00000000 0.00000959 0.00000955 0.00000955 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.08270 3.07465 3.83812 3.57702 2.77086 2.61382 2.94905 2.09240 2.09360 2.85949 2.08932 2.09657 2.71563 2.67560 2.76433 2.70393 2.62455 2.07507 2.65297 2.65634 2.07650 2.66830 2.07334 2.65590 2.07321 2.67055 2.06930 2.66644 2.06844 2.67617 2.07010 2.07016 2.68297 2.68700 2.86766 2.07079 2.07165 2.09048 2.08393 2.08920 2.15665 1.80800 1.86996 1.81955 1.87188 1.93221 1.94760 1.95012 2.15774 2.01071 1.86210 1.86267 1.92620 1.93495 1.85946 1.97723 1.89637 1.88037 1.91186 1.92924 1.86503 2.11035 2.09256 2.08020 2.17300 2.06312 2.04674 2.24720 1.96754 2.06064 2.06332 2.06594 2.15392 2.30432 1.99838 1.97696 2.12440 2.07249 2.08614 2.12572 2.06967 2.08771 2.05464 2.10232 2.12572 2.05411 2.10320 2.12548 2.08392 2.09782 2.10141 2.08816 2.09620 2.09880 2.07208 2.11028 2.10073 2.11541 2.08163 2.08612 2.11615 2.08140 2.08562 1.93814 1.94883 1.94189 1.88025 1.86811 1.88324 -0.60975 -3.10606 -2.88592 0.90096 1.38957 -1.10673 0.35705 -2.78088 2.70554 -0.43239 -1.60298 1.54227 -1.69190 2.44693 0.46418 0.71417 -1.43018 2.87025 2.53322 -0.74674 0.12805 3.13128 -1.40161 2.75260 0.73803 0.70819 -1.42079 2.84783 2.76423 0.63525 -1.37932 0.95990 -2.19515 3.08021 -0.07484 -1.15239 1.97574 -0.03053 3.08253 3.12443 -0.04570 -3.09621 0.02635 0.03216 -3.12847 -0.30766 2.93176 2.86222 -0.18154 0.02960 -3.12608 -3.13844 -0.01094 -0.14615 2.89853 3.14011 -0.09839 3.13906 -0.03605 -0.00638 3.10169 -3.13664 0.03467 0.00881 -3.10307 -0.00050 3.13134 -3.12291 0.00893 0.00168 3.13629 -3.12568 0.00894 -0.00293 3.13106 -3.11052 0.02347 -0.00200 -3.13685 3.10947 -0.02538 -0.01661 3.13198 3.13476 0.00016 0.00925 -3.12473 3.13663 0.00266 -0.00671 3.12813 -3.13417 0.00066 -2.01479 0.08414 2.18945 1.11237 -3.07189 -0.96658 0.00001 0.00004 0.00002 -0.00007 0.00005 0.00005 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00002 -0.00007 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00006 -0.00124 -0.00034 0.00007 0.00023 -0.00010 -0.00002 -0.00002 0.00008 0.00001 0.00001 0.00000 0.00004 0.00016 0.00003 -0.00012 -0.00004 0.00009 0.00008 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00005 0.00002 0.00002 0.00002 0.00004 0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 -0.00021 0.00034 -0.00008 0.00033 0.00016 -0.00063 0.00063 0.00051 0.00007 -0.00002 -0.00003 0.00006 0.00000 -0.00004 0.00003 0.00025 -0.00012 0.00001 -0.00008 -0.00005 -0.00002 0.00009 -0.00006 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0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00026 0.00018 0.00028 0.00020 0.00031 0.00024 -0.00082 -0.00088 -0.00060 -0.00065 -0.00078 -0.00083 0.00019 0.00015 0.00007 0.00030 0.00027 0.00019 -0.00016 -0.00005 -0.00027 -0.00016 -0.00011 -0.00014 -0.00010 -0.00009 -0.00012 -0.00008 0.00008 0.00005 0.00009 -0.00003 -0.00006 0.00001 -0.00003 -0.00003 -0.00007 -0.00002 -0.00012 0.00001 -0.00009 0.00007 0.00008 0.00003 0.00005 0.00009 0.00003 0.00019 0.00013 0.00011 0.00005 0.00001 -0.00004 0.00004 0.00010 -0.00007 -0.00001 -0.00008 0.00003 -0.00003 0.00008 0.00011 0.00008 0.00006 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00007 -0.00004 -0.00001 0.00001 0.00000 -0.00003 -0.00012 -0.00014 -0.00005 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00003 0.00000 0.00003 0.00001 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00008 0.00009 -0.00155 -0.00053 0.00006 0.00019 -0.00012 0.00000 -0.00007 0.00008 0.00001 -0.00001 0.00002 0.00003 0.00011 0.00002 -0.00014 -0.00003 0.00009 0.00006 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00004 0.00001 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00018 0.00034 0.00007 0.00023 0.00028 -0.00089 0.00074 0.00063 0.00011 -0.00009 -0.00001 -0.00005 0.00005 -0.00002 0.00014 0.00021 -0.00009 0.00003 -0.00005 -0.00004 -0.00007 0.00010 -0.00008 -0.00002 0.00015 0.00000 -0.00014 -0.00019 0.00004 0.00016 -0.00004 0.00019 -0.00014 0.00019 -0.00008 -0.00008 0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00001 0.00006 -0.00011 0.00005 0.00008 0.00004 -0.00012 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00007 0.00004 0.00003 0.00004 -0.00004 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00004 0.00128 -0.00053 0.00118 -0.00063 0.00114 -0.00067 -0.00202 -0.00210 -0.00200 -0.00207 -0.00202 -0.00210 -0.00097 -0.00097 -0.00110 0.00136 0.00137 0.00124 0.00090 0.00111 -0.00147 -0.00127 0.00007 0.00006 0.00018 0.00003 0.00002 0.00014 0.00022 0.00021 0.00033 -0.00078 -0.00088 -0.00080 -0.00089 -0.00094 -0.00103 0.00006 -0.00002 0.00016 0.00007 0.00007 0.00011 -0.00002 0.00002 0.00081 0.00043 0.00090 0.00051 -0.00005 -0.00004 -0.00013 -0.00011 0.00004 0.00042 -0.00017 0.00021 -0.00014 -0.00007 -0.00006 0.00001 0.00018 0.00024 0.00010 0.00016 -0.00006 -0.00005 -0.00009 -0.00009 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 -0.00008 -0.00008 -0.00007 -0.00003 -0.00013 -0.00009 0.00008 0.00007 0.00007 0.00006 0.00004 0.00004 0.00002 0.00002 0.00000 -0.00004 0.00002 -0.00001 0.00002 0.00003 0.00004 0.00000 0.00001 0.00002 3.08262 3.07474 3.83658 3.57649 2.77092 2.61401 2.94893 2.09240 2.09353 2.85957 2.08933 2.09656 2.71566 2.67563 2.76444 2.70395 2.62441 2.07504 2.65306 2.65640 2.07651 2.66829 2.07335 2.65591 2.07322 2.67051 2.06930 2.66640 2.06845 2.67619 2.07011 2.07017 2.68298 2.68702 2.86768 2.07080 2.07166 2.09049 2.08393 2.08920 2.15647 1.80834 1.87002 1.81978 1.87216 1.93132 1.94834 1.95075 2.15785 2.01061 1.86210 1.86262 1.92625 1.93494 1.85959 1.97744 1.89628 1.88040 1.91181 1.92920 1.86496 2.11045 2.09248 2.08018 2.17314 2.06311 2.04659 2.24701 1.96759 2.06080 2.06327 2.06613 2.15377 2.30452 1.99830 1.97687 2.12443 2.07245 2.08615 2.12574 2.06964 2.08772 2.05471 2.10221 2.12577 2.05419 2.10324 2.12536 2.08391 2.09785 2.10139 2.08815 2.09623 2.09878 2.07202 2.11032 2.10076 2.11545 2.08159 2.08612 2.11618 2.08137 2.08562 1.93813 1.94879 1.94186 1.88029 1.86811 1.88328 -0.60848 -3.10659 -2.88474 0.90033 1.39072 -1.10740 0.35503 -2.78298 2.70355 -0.43446 -1.60500 1.54018 -1.69288 2.44596 0.46308 0.71553 -1.42882 2.87149 2.53412 -0.74563 0.12658 3.13001 -1.40154 2.75266 0.73821 0.70822 -1.42077 2.84797 2.76444 0.63546 -1.37899 0.95912 -2.19603 3.07941 -0.07573 -1.15333 1.97471 -0.03047 3.08251 3.12459 -0.04562 -3.09614 0.02646 0.03214 -3.12845 -0.30685 2.93219 2.86311 -0.18103 0.02955 -3.12612 -3.13857 -0.01105 -0.14612 2.89895 3.13994 -0.09818 3.13893 -0.03612 -0.00644 3.10169 -3.13646 0.03491 0.00891 -3.10290 -0.00055 3.13129 -3.12300 0.00884 0.00166 3.13628 -3.12572 0.00891 -0.00294 3.13105 -3.11060 0.02339 -0.00207 -3.13688 3.10934 -0.02547 -0.01653 3.13204 3.13483 0.00022 0.00929 -3.12469 3.13665 0.00268 -0.00670 3.12809 -3.13415 0.00065 -2.01477 0.08417 2.18949 1.11236 -3.07188 -0.96656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000011 0.008437 0.001570 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.337991e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 20 21 21 21 2 3 4 10 5 9 6 22 23 7 24 25 8 12 11 13 11 26 14 15 27 16 28 17 29 19 30 20 31 17 32 33 19 20 21 34 35 36 37 38 1.6313 1.627 2.031 1.8929 1.4663 1.3832 1.5606 1.1072 1.1079 1.5132 1.1056 1.1095 1.4371 1.4159 1.4628 1.4309 1.3889 1.0981 1.4039 1.4057 1.0988 1.412 1.0972 1.4054 1.0971 1.4132 1.095 1.411 1.0946 1.4162 1.0954 1.0955 1.4198 1.4219 1.5175 1.0958 1.0963 1.1062 1.1028 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 4 1 1 5 4 4 4 6 6 22 5 5 5 7 7 24 6 6 8 7 7 11 4 4 11 1 1 14 8 8 9 7 7 16 8 8 17 10 10 19 10 10 20 12 12 17 13 13 16 19 19 20 14 14 18 15 15 18 18 18 18 36 36 37 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 4 10 4 10 10 5 9 9 6 22 23 22 23 23 7 24 25 24 25 25 8 12 12 11 13 13 11 26 26 14 15 15 9 27 27 16 28 28 17 29 29 19 30 30 20 31 31 17 32 32 16 33 33 20 21 21 18 34 34 18 35 35 36 37 38 37 38 38 123.5672 103.5908 107.1406 104.2525 107.2508 110.7075 111.5891 111.7337 123.6296 115.2051 106.6907 106.7232 110.3629 110.8646 106.5389 113.287 108.6542 107.7372 109.5415 110.5372 106.8586 120.914 119.8948 119.1867 124.5034 118.208 117.2695 128.755 112.7319 118.0658 118.2193 118.3699 123.4104 132.0281 114.499 113.2712 121.7193 118.7449 119.5269 121.795 118.5833 119.6168 117.7223 120.4541 121.7947 117.6919 120.5044 121.781 119.3996 120.1962 120.4018 119.6429 120.1035 120.2524 118.7217 120.9103 120.363 121.2041 119.2684 119.526 121.2463 119.2553 119.4973 111.0471 111.6596 111.2623 107.7306 107.0349 107.9014 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2 2 3 3 10 10 2 2 3 3 4 4 1 1 1 9 9 9 1 1 5 5 4 4 4 22 22 22 23 23 23 5 5 24 24 25 25 6 6 12 12 6 6 8 8 7 7 13 13 7 7 11 11 4 4 26 26 1 1 15 15 1 1 14 14 7 7 28 28 8 8 29 29 10 10 30 30 10 10 31 31 12 12 32 32 20 20 21 21 19 19 21 21 19 19 19 20 20 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 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 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 5 9 5 9 5 9 14 15 14 15 14 15 6 22 23 6 22 23 11 26 11 26 7 24 25 7 24 25 7 24 25 8 12 8 12 8 12 11 13 11 13 16 28 16 28 9 27 9 27 17 29 17 29 8 27 8 27 19 30 19 30 20 31 20 31 17 32 17 32 16 33 16 33 18 34 18 34 18 35 18 35 13 33 13 33 14 34 14 34 15 35 15 35 36 37 38 36 37 -34.9364 -177.964 -165.3512 51.6212 79.6168 -63.4109 20.4577 -159.3328 155.0163 -24.7742 -91.8437 88.3658 -96.9389 140.1988 26.5956 40.9188 -81.9436 164.4533 145.1426 -42.7852 7.337 179.4092 -80.3064 157.7121 42.2859 40.5762 -81.4052 163.1685 158.3785 36.397 -79.0293 54.9983 -125.7727 176.483 -4.288 -66.0272 113.2017 -1.7491 176.616 179.0166 -2.6183 -177.3998 1.5095 1.8425 -179.2482 -17.6279 167.9777 163.993 -10.4015 1.6962 -179.1113 -179.8195 -0.627 -8.3739 166.0737 179.915 -5.6374 179.8551 -2.0655 -0.3658 177.7136 -179.7164 1.9862 0.5048 -177.7926 -0.0285 179.4127 -178.9295 0.5117 0.0962 179.6963 -179.0882 0.512 -0.1678 179.3968 -178.2199 1.3447 -0.1147 -179.7283 178.1596 -1.454 -0.9515 179.449 179.6085 0.0089 0.5298 -179.0337 179.7158 0.1523 -0.3842 179.2285 -179.5748 0.0379 -115.4388 4.821 125.4464 63.7339 -176.0063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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-5.8053 0.9666 6.0825 -118.0708 -142.6083 -123.9579 15.9477 -3.7755 6.8183 10.1415 -14.3960 4.2544 15.9477 -3.7755 6.8183 32.6045 -88.7096 32.1479 23.2762 -79.0516 33.9345 12.8834 -25.2690 7.2192 10.5691 -6687.4462 -2201.7746 -965.2602 188.7271 129.9430 222.0516 61.8331 74.6576 95.2537 -1464.6480 -1280.6463 -520.9261 53.4764 -11.3871 88.2476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.25239999999985 AuxInfo=1/0/N:21,17,16,13,12,19,20,14,15,11,6,9,5,18,8,7,10,4,2,3,1/E:(6,7)(8,9)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:38SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s6;s7;s4;s1;s8s9;s7;s8;s10;s10;s12;s13s16;;s14s18;s15s18;s18;s5;s5;s6;s6;s9;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631296 0.000000 1.627037 2.871140 0.000000 2.031047 2.888497 2.898198 0.000000 2.909754 3.090960 4.163363 1.466275 0.000000 3.806390 4.121548 5.146900 2.556222 1.560571 0.000000 4.925981 5.470523 6.019495 3.288954 2.567530 1.513178 0.000000 5.011931 5.898510 5.752775 3.237931 3.126528 2.566933 1.437051 0.000000 2.849360 4.098998 3.207440 1.383175 2.511884 3.042118 3.228126 2.605591 0.000000 1.892877 2.839753 2.838465 3.229080 3.823677 3.993189 5.119094 5.299882 3.615217 0.000000 4.136922 5.303166 4.560232 2.499435 3.071264 3.044723 2.566420 1.462821 1.388853 4.569737 0.000000 6.242836 6.608840 7.409031 4.636682 3.695999 2.535752 1.415869 2.460538 4.626008 6.347152 3.834020 0.000000 6.396701 7.318010 7.007667 4.595775 4.486801 3.860063 2.460957 1.430858 3.807374 6.634996 2.470872 2.804529 0.000000 2.840245 3.094038 4.082412 4.001959 4.109527 3.988983 5.277417 5.793364 4.591321 1.403894 5.381288 6.301311 7.131454 0.000000 2.843853 4.101086 3.117042 3.969486 4.813784 4.847929 5.695161 5.587171 3.877345 1.405675 4.686296 6.950625 6.774859 2.473883 0.000000 7.389447 7.889769 8.406061 5.659550 4.895649 3.846274 2.469949 2.859803 5.387781 7.492238 4.319980 1.412005 2.439186 7.547432 7.931758 0.000000 7.451932 8.197072 8.226932 5.640641 5.217575 4.363957 2.851755 2.478253 5.051016 7.611075 3.781347 2.441829 1.405444 7.905371 7.847525 1.416169 0.000000 4.694845 5.405157 5.407750 5.733534 6.068335 5.583650 6.490723 6.748720 5.789088 2.801975 6.288965 7.433315 7.852350 2.468164 2.468645 8.449888 8.630617 0.000000 4.154482 4.490417 5.214608 5.217724 5.292928 4.851094 5.984068 6.500320 5.589985 2.411195 6.183031 6.870906 7.721976 1.413192 2.836375 8.037824 8.411321 1.419766 0.000000 4.154910 5.225845 4.506486 5.190131 5.847298 5.567736 6.347848 6.315758 5.023792 2.410469 5.592347 7.460774 7.394157 2.835508 1.411017 8.392122 8.353999 1.421901 2.444953 0.000000 6.212325 6.873042 6.873155 7.184396 7.447579 6.786896 7.576499 7.850492 7.152903 4.319449 7.500647 8.369089 8.823603 3.859676 3.854898 9.293210 9.493796 1.517501 2.555788 2.550683 0.000000 3.765401 3.835875 4.815790 2.075701 1.107249 2.205427 2.699995 3.170314 2.934786 4.885732 3.284948 3.627854 4.346323 5.208906 5.824296 4.684304 4.984802 7.162394 6.395298 6.896922 8.531291 0.000000 2.742598 2.341356 4.167354 2.076595 1.107886 2.212318 3.492643 4.208697 3.363744 3.727510 4.116975 4.466419 5.570074 3.793427 4.936036 5.760436 6.225831 6.035897 5.069879 5.960796 7.433177 1.775336 0.000000 4.453327 4.402186 5.930486 3.445850 2.182094 1.105620 2.152047 3.470039 4.114528 4.554009 4.127244 2.596699 4.612940 4.220220 5.550173 4.007926 4.835276 5.928373 5.004689 6.152571 7.042855 2.671619 2.398705 0.000000 3.450487 3.983143 4.791138 2.677304 2.172838 1.109460 2.167606 2.920920 2.997658 3.159405 3.112344 3.223820 4.227126 3.123225 3.917801 4.448348 4.848874 4.496912 3.852928 4.510679 5.691132 3.083843 2.651520 1.778981 0.000000 2.886524 4.336476 2.657431 2.071900 3.442547 4.085517 4.302470 3.542260 1.098080 3.699528 2.137695 5.694916 4.583124 4.902191 3.687066 6.384292 5.912013 5.894691 5.872203 4.912990 7.260017 3.857470 4.138283 5.142969 3.903204 0.000000 4.860461 6.169044 4.971963 3.394989 4.139434 4.119484 3.490740 2.163422 2.083807 5.229807 1.098838 4.619038 2.596454 6.166945 5.079270 4.836355 3.999375 6.779441 6.873426 5.925587 7.913689 4.287185 5.168680 5.195161 4.101857 2.341988 0.000000 6.519757 6.642514 7.839527 5.094396 3.929110 2.720445 2.168545 3.450394 5.328733 6.563723 4.727362 1.097165 3.901661 6.292312 7.314086 2.173596 3.435173 7.546627 6.824375 7.762965 8.435526 3.904717 4.464218 2.311069 3.425605 6.418495 5.597026 0.000000 6.776642 7.851663 7.147064 5.021671 5.187274 4.741377 3.451787 2.180153 4.006230 7.053844 2.647525 3.901607 1.097098 7.713547 7.017032 3.432830 2.168619 8.275109 8.293781 7.654452 9.232940 5.036472 6.292652 5.588679 5.007111 4.559196 2.302724 4.998750 0.000000 2.944684 2.619502 4.394406 4.005797 3.812528 3.812860 5.250464 5.966755 4.873347 2.174476 5.695339 6.178409 7.344271 1.095024 3.456900 7.514125 8.021127 3.468382 2.197010 3.929938 4.750903 4.854928 3.243240 3.816408 3.179731 5.309778 6.597139 6.022327 8.023367 0.000000 2.950847 4.426267 2.665468 3.948099 5.056516 5.278433 5.967094 5.609553 3.622464 2.176242 4.487344 7.298733 6.723908 3.456580 1.094574 8.178789 7.919473 3.468516 3.930374 2.194520 4.743623 5.957372 5.294877 6.113975 4.464255 3.139396 4.693025 7.789339 6.806976 4.345585 0.000000 8.376755 8.775205 9.451741 6.676055 5.803049 4.714325 3.457948 3.955214 6.470033 8.435981 5.415285 2.179382 3.434915 8.378741 8.908954 1.095448 2.185334 9.253107 8.801021 9.298058 10.008371 5.546648 6.584760 4.677317 5.328879 7.475741 5.908585 2.503719 4.341493 8.289022 9.207991 0.000000 8.475854 9.264382 9.167832 6.648440 6.283681 5.459221 3.947199 3.466961 5.967495 8.624454 4.643312 3.437879 2.172510 8.948376 8.776169 2.183763 1.095480 9.546582 9.403153 9.237750 10.339185 5.995751 7.301196 5.908992 5.919388 6.749543 4.663257 4.344221 2.497100 9.096977 8.796078 2.522448 0.000000 5.010980 5.074234 6.183332 6.000874 5.852982 5.285896 6.445481 7.138244 6.471844 3.406532 6.994476 7.158552 8.330911 2.170748 3.932134 8.352013 8.876459 2.179449 1.095815 3.439142 2.761413 6.926864 5.529113 5.217318 4.362706 6.849019 7.742393 6.953754 8.989619 2.526104 5.025994 9.013161 9.866548 0.000000 5.012863 6.202209 5.100539 5.958393 6.725597 6.418850 7.035521 6.835902 5.585662 3.406595 6.045338 8.139051 7.782457 3.931754 2.169027 8.948030 8.777612 2.181433 3.439046 1.096270 2.751767 7.735063 6.931370 7.069212 5.366663 5.340509 6.193993 8.524363 7.915780 5.026075 2.523496 9.858277 9.582526 4.346120 0.000000 6.685665 7.350277 7.157781 7.858985 8.243544 7.713878 8.541656 8.743161 7.821470 4.824106 8.266893 9.398755 9.730859 4.483823 4.221882 10.326793 10.471611 2.175393 3.259065 2.895773 1.106236 9.337410 8.181893 8.005266 6.617751 7.798343 8.619280 9.487719 10.075266 5.385809 4.999907 11.069848 11.310545 3.482231 2.854682 0.000000 6.701624 7.145454 7.545383 7.638785 7.705431 6.947487 7.793781 8.247878 7.739082 4.839540 8.057178 8.450459 9.228043 4.073170 4.647551 9.416742 9.769142 2.180416 2.662533 3.471486 1.102766 8.784252 7.603293 7.031697 5.895845 7.964551 8.566801 8.378614 9.740277 4.777979 5.623429 10.044996 10.628414 2.407466 3.822027 1.784064 0.000000 6.693610 7.515749 7.298811 7.424972 7.710310 6.916120 7.498588 7.663749 7.205348 4.832474 7.367196 8.231709 8.492335 4.530836 4.190496 9.016223 9.127598 2.177578 3.318369 2.843425 1.105555 8.754769 7.844894 7.238697 5.817925 7.319261 7.673425 8.379642 8.841405 5.461232 4.960264 9.710045 9.894502 3.579762 2.756630 1.778364 1.785453 0.000000 0.4024454 0.1792206 0.1503714 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= 245 245 246 246 246 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 11817 LenP2D= 37091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.57D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 246 247 248 248 248 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1259.14556719815 -1259.03467571488 0.110891483266 -1259.59171058989 -0.557034875001 -1259.60576681233 -0.014056222450 -1259.80001190834 -0.194245096005 -1259.80807112886 -0.008059220525 -1259.81047007791 -0.002398949047 -1259.81076614601 -0.000296068095 -1259.81078720110 -0.000021055090 -1259.81079042338 -0.000003222278 -1259.81080169140 -0.000011268030 -1259.81080591543 -0.000004224023 -1259.81080365143 0.000002263995 -1259.81080645952 -0.000002808090 -1259.81080653612 -0.000000076600 -1259.81080653729 -0.000000001168 -1259.81080653747 -0.000000000178 -1259.81080653740 0.000000000069 -1259.81080653743 -0.000000000030 -1259.81080654 19 1.256358346612e+03 -6.534220887753e+03 2.226398081345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.04444311e-01 -2.28398696e+00 3.80290234e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.041019522 -0.097691251 0.026949135 -0.026076058 0.040976005 -0.175503702 -0.019897218 0.125603745 0.132510659 0.054557741 -0.013706308 -0.002694499 -0.007971284 0.008779103 -0.005143279 -0.004050201 -0.008673582 0.000679993 -0.003802595 -0.010981411 -0.011131674 0.000923569 0.005559322 0.006131672 -0.032661224 0.016182055 0.001907648 -0.037366373 -0.048292128 0.012830883 0.016375668 -0.007803893 0.007485190 -0.002650420 0.000071750 -0.003133353 0.001066034 0.001425125 0.004914652 0.006134495 0.004545092 -0.018102522 0.007405097 0.010600610 0.013856650 0.009519304 -0.006748241 -0.003254947 0.009747126 -0.001199619 0.003652656 -0.002684205 -0.005642056 -0.000323764 -0.000924919 -0.001336023 0.000759506 -0.000104475 -0.000182847 0.000055123 -0.008136738 -0.011492959 0.003138043 -0.006290704 -0.002563052 0.002961090 0.000858253 0.001998758 0.007033467 0.003352065 0.000998510 0.000904628 -0.002128368 0.004509152 -0.001909869 0.002850334 -0.004145839 -0.005155726 -0.002076822 0.004129390 -0.001564687 -0.002558421 -0.002474583 -0.004114621 0.000534853 0.003137426 0.004110943 0.000027682 0.001711042 0.000560843 0.000090825 0.001316096 -0.000935962 0.003825118 -0.003781015 -0.002376932 0.004856589 -0.000249698 0.002015081 -0.001603105 -0.002586210 -0.002815230 -0.000892765 -0.000875122 0.004171384 -0.002848288 0.000742632 0.002167870 0.000106160 -0.000410956 -0.003577609 0.001473745 -0.001449017 0.002941258 0.175503702 0.028087706 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1259.88644168191 -1259.88645723006 -0.000015548150 -1259.88645107315 0.000006156915 -1259.88645741185 -0.000006338700 -1259.88645770546 -0.000000293613 -1259.88645773026 -0.000000024800 -1259.88645773408 -0.000000003824 -1259.88645773440 -0.000000000319 -1259.88645773452 -0.000000000121 -1259.88645773451 0.000000000010 -1259.88645773 10 1.254467006188e+03 -6.430732422888e+03 2.176354829242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 V V V V -88.286850 -18.772405 -18.770062 -14.045667 -9.963883 -9.946554 -9.944210 -9.941348 -9.940981 -9.940747 -9.933701 -9.933096 -9.922497 -9.919737 -9.912317 -9.912029 -9.911668 -9.909391 -9.908522 -9.908302 -9.908187 -7.878820 -5.899193 -5.896675 -5.895472 -0.970969 -0.884676 -0.862067 -0.813285 -0.785342 -0.737052 -0.723193 -0.712124 -0.707261 -0.676431 -0.666979 -0.633502 -0.610290 -0.605549 -0.580518 -0.550032 -0.546518 -0.528596 -0.502153 -0.492420 -0.467146 -0.456115 -0.446476 -0.433599 -0.431099 -0.425410 -0.410217 -0.406096 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15.954668 15.955934 15.955727 15.954639 15.955007 15.955366 18.405952 17.466862 17.474274 17.477205 2.588923 2.850764 1.894085 1.524749 1.505282 1.667989 1.518137 1.592991 1.622616 1.607966 1.952220 1.674581 2.056688 1.676619 1.462553 1.427194 1.550408 1.462404 1.453261 1.295292 1.564626 1.212497 1.341131 1.296800 1.547133 1.373994 1.512995 1.180809 1.547355 1.469895 1.752139 1.373430 1.272738 1.261468 1.202152 1.208793 1.187639 1.280088 1.546027 1.298187 1.347026 1.120641 1.416523 1.438743 1.252380 2.019550 1.212306 1.575327 1.882122 1.865667 2.239389 1.742027 1.261353 1.600503 2.704978 2.177262 1.403077 1.569239 1.407898 2.551770 2.800215 2.099928 2.327733 1.638992 1.193941 1.339448 1.227051 1.499800 1.203063 1.244556 1.408150 1.136626 1.257481 1.387024 1.148222 1.177749 1.165433 1.292354 1.359170 1.338473 1.218487 1.047519 1.259540 1.423927 1.145952 1.213956 1.370670 1.306858 1.504093 1.151772 1.410531 1.130667 1.204042 1.216220 1.214106 1.253580 1.193573 1.229800 1.375361 1.282930 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57.407770 57.407554 57.402871 57.401434 57.401921 57.383715 57.394876 57.402416 57.399818 57.390560 57.391924 57.383429 57.382333 80.070183 105.854832 105.851948 495.427235 1.254467006188D+03 PT7473.900S Sat Mar 3 12:16:22 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.152490 -0.545733 -0.545578 -0.476380 -0.420067 -0.577650 0.424492 0.319815 -0.119657 -0.094363 -0.329676 -0.457387 -0.403596 -0.236178 -0.212278 -0.244308 -0.258619 0.484456 -0.419113 -0.348605 -0.815771 0.260064 0.259922 0.223810 0.237281 0.259770 0.202689 0.236126 0.230717 0.273650 0.266623 0.230981 0.230289 0.251107 0.249346 0.241787 0.231715 0.237828 0.00000 -9.94655 -9.94421 -9.94135 -9.94098 -9.94075 -9.93370 -9.93310 -9.92250 -9.91974 -9.91232 -9.91203 -9.91167 -9.90939 -9.90852 -9.90830 -9.90819 -7.87882 -5.89919 -5.89667 -5.89547 -0.97097 -0.88468 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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|V|V|V|V -88.28685 -18.77241 -18.77006 -14.04567 -9.96388 -9.94655 -9.94421 -9.94135 -9.94098 -9.94075 -9.93370 -9.93310 -9.92250 -9.91974 -9.91232 -9.91203 -9.91167 -9.90939 -9.90852 -9.90830 -9.90819 -7.87882 -5.89919 -5.89667 -5.89547 -0.97097 -0.88468 -0.86207 -0.81328 -0.78534 -0.73705 -0.72319 -0.71212 -0.70726 -0.67643 -0.66698 -0.63350 -0.61029 -0.60555 -0.58052 -0.55003 -0.54652 -0.52860 -0.50215 -0.49242 -0.46715 -0.45612 -0.44648 -0.43360 -0.43110 -0.42541 -0.41022 -0.40610 -0.40231 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74109 1.22728 0.97902 1.00405 1.14359 0.61380 1.79754 1.79686 1.79557 0.21041 0.20912 0.20809 0.69072 0.69842 0.69474 0.56022 0.42686 0.25683 1.13287 0.85889 0.98066 1.01717 1.19234 1.23593 0.82958 0.48317 0.50736 0.29388 1.13287 0.85888 0.98133 1.01855 1.19746 1.04845 1.01156 0.47798 0.39694 0.39935 1.15971 0.83048 0.85937 0.80328 0.81805 1.14487 0.95416 0.24778 0.38757 0.01046 1.17432 0.81420 0.73300 0.66087 0.93959 0.85592 0.84469 0.22535 0.10619 0.12850 1.17424 0.81411 0.71942 0.70765 0.90030 0.86369 0.91951 0.14883 0.11905 0.22564 1.17439 0.81385 0.75488 0.40839 0.87399 0.83277 0.87242 -0.04958 0.04682 -0.15458 1.17437 0.81388 0.75500 0.44794 0.87992 0.83631 0.88412 -0.05040 0.05475 -0.14358 1.17437 0.81411 0.75776 0.50063 0.87755 0.87032 0.84837 0.16582 0.19017 0.00820 1.17446 0.81390 0.74878 0.60186 0.81841 0.81430 0.93386 0.20511 0.01787 -0.04360 1.17435 0.81402 0.74624 0.55453 0.87704 0.83105 0.91011 0.12487 0.13251 0.16671 1.17439 0.81402 0.75252 0.55413 0.88174 0.83028 0.90080 0.12384 0.19047 0.22146 1.17440 0.81401 0.75360 0.55156 0.87364 0.83339 0.90023 0.10700 0.19754 0.19451 1.17439 0.81404 0.75576 0.53785 0.78731 0.87241 0.95380 0.17166 -0.00675 0.17401 1.17439 0.81403 0.75618 0.53872 0.78647 0.90964 0.91639 0.16903 0.11493 0.05149 1.17441 0.81415 0.75541 0.52395 0.88272 0.83465 0.88573 0.11415 0.20439 0.04913 1.17440 0.81415 0.75330 0.53679 0.89383 0.82760 0.88783 0.16324 0.14024 0.05963 1.17446 0.81404 0.76311 0.38654 0.77285 0.87386 0.91194 0.13453 -0.07830 -0.20483 1.17441 0.81405 0.75388 0.55449 0.79692 0.88940 0.92063 0.21437 0.18400 0.09849 1.17439 0.81405 0.75267 0.56072 0.79667 0.87664 0.93653 0.19823 0.05013 0.17945 1.17418 0.81433 0.72328 0.73478 0.91522 0.88501 0.93517 0.20560 0.16737 0.24360 0.50670 0.23159 0.50503 0.22010 0.51310 0.26571 0.50806 0.25669 0.51172 0.23065 0.51404 0.27878 0.51670 0.25150 0.51619 0.25690 0.50715 0.20924 0.50750 0.21174 0.51587 0.25497 0.51608 0.25450 0.51454 0.24006 0.51391 0.24230 0.50607 0.25319 0.51069 0.26015 0.50685 0.25626 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.945777 -0.531852 -0.523372 -0.215743 -0.482626 -0.592449 0.426650 0.347687 -0.207297 -0.084959 -0.331443 -0.443648 -0.399880 -0.234468 -0.231274 -0.238694 -0.251008 0.451794 -0.400628 -0.339472 -0.798527 0.261709 0.274865 0.221184 0.235248 0.257637 0.207172 0.231796 0.226911 0.283612 0.280755 0.229154 0.229416 0.245399 0.243790 0.240742 0.229158 0.236882 0.00000 3.36818034e-02 -2.65441605e+00 6.60918679e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0856 -6.7469 1.6799 6.9534 -120.1377 -145.4736 -122.9154 16.0553 -5.9259 7.2451 9.3712 -15.9647 6.5935 16.0553 -5.9259 7.2451 59.6237 -115.8194 49.9175 35.9935 -98.1281 46.0081 28.0893 -31.4523 15.0308 3.0883 -6425.5469 -2613.5790 -1152.9287 197.8161 123.7203 336.6587 173.4182 69.6126 210.0533 -1436.1354 -1219.9820 -611.0262 59.2882 -12.1095 112.7268 0 -1259.8864577 5.211E-9 2.072E-5 6.9672745,-11.8693887,4.9021142,11.9367447,-4.4057251,5.3865515 C01 [X(C17H17N1O2S1)] 0.0336818 -2.654416 0.6609187 @ -0.000039710 -0.000063005 -0.000021517 -0.000007697 -0.000002614 -0.000013742 -0.000020247 0.000038793 0.000002937 -0.000073139 -0.000017045 0.000013421 0.000036637 -0.000038929 -0.000064362 -0.000008475 0.000022222 0.000005590 0.000008953 -0.000018879 -0.000021126 0.000009160 0.000006780 0.000022798 0.000041459 -0.000007892 0.000063343 0.000072497 0.000085365 -0.000021916 -0.000012013 0.000017480 -0.000031540 -0.000003938 0.000004875 0.000011706 -0.000009220 0.000006269 0.000011355 -0.000028335 -0.000030927 -0.000014424 0.000003848 -0.000024950 -0.000000795 0.000004863 0.000001625 0.000010846 0.000003284 0.000004832 0.000007241 -0.000002548 -0.000008291 0.000004262 0.000010678 0.000011589 -0.000002139 0.000003643 0.000008661 -0.000007381 -0.000006892 -0.000016112 0.000000557 0.000006480 0.000001103 0.000006260 0.000006519 -0.000002721 0.000016632 0.000001115 -0.000002089 0.000003708 0.000004881 -0.000002453 0.000000881 -0.000004849 0.000003065 -0.000010064 -0.000005475 0.000008609 0.000005583 0.000004294 -0.000002255 0.000004579 -0.000003323 0.000009238 0.000007069 0.000003666 -0.000002018 -0.000003770 -0.000008226 0.000002166 -0.000002610 0.000004821 -0.000000244 0.000012044 0.000002082 0.000006331 0.000010181 0.000002267 -0.000006889 -0.000004286 -0.000002924 0.000004270 -0.000001064 0.000000027 0.000000717 -0.000000970 0.000004127 -0.000000054 -0.000001660 0.000001710 0.000003376 0.000002371 282.25239999999985 AuxInfo=1/0/N:21,17,16,13,12,19,20,14,15,11,6,9,5,18,8,7,10,4,2,3,1/E:(6,7)(8,9)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:38SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s6;s7;s4;s1;s8s9;s7;s8;s10;s10;s12;s13s16;;s14s18;s15s18;s18;s5;s5;s6;s6;s9;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000266851 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H17NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.25239999999985 0 1 AuxInfo=1/0/N:21,17,16,13,12,19,20,14,15,11,6,9,5,18,8,7,10,4,2,3,1/E:(6,7)(8,9)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:38SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s6;s7;s4;s1;s8s9;s7;s8;s10;s10;s12;s13s16;;s14s18;s15s18;s18;s5;s5;s6;s6;s9;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21904.inp" -scrdir="/scratch/" chk=000266851-Freq.chk nprocshared=4 mem=3GB #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 000266851 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000064 0.063453 0.028083 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.494812e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1740.0241210160 252 584 252 79 79 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.25239999999985 AuxInfo=1/0/N:21,17,16,13,12,19,20,14,15,11,6,9,5,18,8,7,10,4,2,3,1/E:(6,7)(8,9)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:38SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s6;s7;s4;s1;s8s9;s7;s8;s10;s10;s12;s13s16;;s14s18;s15s18;s18;s5;s5;s6;s6;s9;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631296 0.000000 1.627037 2.871140 0.000000 2.031048 2.888496 2.898198 0.000000 2.909754 3.090960 4.163363 1.466275 0.000000 3.806390 4.121548 5.146900 2.556222 1.560571 0.000000 4.925982 5.470523 6.019495 3.288954 2.567530 1.513179 0.000000 5.011931 5.898510 5.752775 3.237930 3.126528 2.566933 1.437052 0.000000 2.849361 4.098998 3.207440 1.383176 2.511885 3.042117 3.228127 2.605591 0.000000 1.892877 2.839754 2.838465 3.229080 3.823677 3.993189 5.119095 5.299882 3.615217 0.000000 4.136922 5.303166 4.560232 2.499435 3.071263 3.044723 2.566420 1.462821 1.388852 4.569737 0.000000 6.242836 6.608839 7.409030 4.636682 3.695999 2.535752 1.415868 2.460539 4.626008 6.347151 3.834020 0.000000 6.396702 7.318010 7.007668 4.595776 4.486802 3.860063 2.460957 1.430859 3.807374 6.634996 2.470873 2.804529 0.000000 2.840245 3.094038 4.082412 4.001959 4.109526 3.988983 5.277418 5.793364 4.591321 1.403894 5.381287 6.301311 7.131454 0.000000 2.843853 4.101086 3.117042 3.969486 4.813784 4.847930 5.695161 5.587171 3.877344 1.405675 4.686296 6.950625 6.774859 2.473883 0.000000 7.389447 7.889769 8.406061 5.659551 4.895650 3.846274 2.469949 2.859804 5.387781 7.492238 4.319980 1.412005 2.439187 7.547432 7.931758 0.000000 7.451932 8.197071 8.226931 5.640641 5.217575 4.363957 2.851755 2.478253 5.051016 7.611074 3.781347 2.441829 1.405443 7.905371 7.847525 1.416169 0.000000 4.694845 5.405157 5.407750 5.733534 6.068335 5.583650 6.490724 6.748720 5.789087 2.801975 6.288965 7.433314 7.852350 2.468164 2.468646 8.449888 8.630616 0.000000 4.154482 4.490417 5.214608 5.217724 5.292928 4.851094 5.984069 6.500320 5.589984 2.411195 6.183031 6.870906 7.721976 1.413192 2.836375 8.037825 8.411320 1.419765 0.000000 4.154910 5.225845 4.506486 5.190131 5.847298 5.567737 6.347849 6.315758 5.023792 2.410469 5.592347 7.460774 7.394157 2.835508 1.411017 8.392122 8.353999 1.421902 2.444953 0.000000 6.212325 6.873043 6.873155 7.184396 7.447579 6.786896 7.576499 7.850492 7.152903 4.319450 7.500647 8.369088 8.823603 3.859677 3.854898 9.293210 9.493795 1.517502 2.555788 2.550684 0.000000 3.765401 3.835875 4.815790 2.075701 1.107248 2.205426 2.699995 3.170314 2.934786 4.885732 3.284948 3.627854 4.346324 5.208905 5.824296 4.684304 4.984802 7.162394 6.395298 6.896923 8.531291 0.000000 2.742598 2.341356 4.167355 2.076595 1.107886 2.212317 3.492643 4.208696 3.363744 3.727510 4.116974 4.466418 5.570075 3.793427 4.936036 5.760436 6.225830 6.035897 5.069879 5.960797 7.433177 1.775335 0.000000 4.453327 4.402185 5.930486 3.445851 2.182094 1.105620 2.152047 3.470040 4.114528 4.554009 4.127244 2.596699 4.612940 4.220220 5.550174 4.007926 4.835276 5.928373 5.004690 6.152572 7.042856 2.671619 2.398704 0.000000 3.450487 3.983143 4.791138 2.677305 2.172839 1.109460 2.167606 2.920919 2.997658 3.159405 3.112344 3.223820 4.227126 3.123225 3.917801 4.448347 4.848873 4.496912 3.852928 4.510679 5.691132 3.083843 2.651521 1.778982 0.000000 2.886524 4.336476 2.657430 2.071900 3.442547 4.085517 4.302470 3.542260 1.098080 3.699528 2.137695 5.694916 4.583125 4.902191 3.687066 6.384293 5.912013 5.894692 5.872203 4.912991 7.260017 3.857471 4.138283 5.142970 3.903204 0.000000 4.860462 6.169044 4.971963 3.394990 4.139435 4.119485 3.490740 2.163422 2.083807 5.229807 1.098838 4.619039 2.596454 6.166946 5.079270 4.836355 3.999374 6.779441 6.873426 5.925588 7.913689 4.287186 5.168681 5.195162 4.101857 2.341989 0.000000 6.519757 6.642513 7.839526 5.094396 3.929110 2.720445 2.168545 3.450394 5.328733 6.563723 4.727362 1.097165 3.901661 6.292312 7.314086 2.173597 3.435173 7.546626 6.824375 7.762965 8.435525 3.904717 4.464217 2.311069 3.425604 6.418495 5.597027 0.000000 6.776643 7.851662 7.147063 5.021671 5.187274 4.741377 3.451787 2.180153 4.006229 7.053844 2.647526 3.901607 1.097098 7.713547 7.017032 3.432830 2.168619 8.275108 8.293780 7.654452 9.232940 5.036473 6.292652 5.588679 5.007111 4.559196 2.302724 4.998750 0.000000 2.944683 2.619502 4.394405 4.005797 3.812527 3.812860 5.250465 5.966754 4.873347 2.174476 5.695338 6.178408 7.344271 1.095023 3.456900 7.514125 8.021127 3.468381 2.197010 3.929937 4.750903 4.854928 3.243241 3.816408 3.179731 5.309777 6.597139 6.022327 8.023366 0.000000 2.950847 4.426267 2.665469 3.948099 5.056516 5.278433 5.967094 5.609552 3.622464 2.176241 4.487344 7.298732 6.723908 3.456579 1.094573 8.178790 7.919472 3.468516 3.930373 2.194519 4.743623 5.957372 5.294877 6.113975 4.464255 3.139397 4.693026 7.789338 6.806976 4.345584 0.000000 8.376755 8.775205 9.451741 6.676055 5.803049 4.714325 3.457947 3.955215 6.470033 8.435980 5.415285 2.179382 3.434914 8.378741 8.908954 1.095448 2.185335 9.253106 8.801020 9.298058 10.008371 5.546648 6.584759 4.677317 5.328878 7.475742 5.908585 2.503719 4.341493 8.289022 9.207991 0.000000 8.475854 9.264382 9.167832 6.648440 6.283682 5.459221 3.947199 3.466962 5.967495 8.624454 4.643312 3.437879 2.172510 8.948375 8.776169 2.183764 1.095481 9.546582 9.403153 9.237750 10.339185 5.995751 7.301196 5.908992 5.919387 6.749543 4.663256 4.344222 2.497100 9.096977 8.796078 2.522448 0.000000 5.010979 5.074234 6.183331 6.000874 5.852982 5.285896 6.445481 7.138244 6.471844 3.406532 6.994476 7.158552 8.330911 2.170748 3.932134 8.352014 8.876459 2.179449 1.095815 3.439142 2.761413 6.926864 5.529113 5.217319 4.362706 6.849019 7.742393 6.953754 8.989619 2.526104 5.025993 9.013161 9.866548 0.000000 5.012863 6.202209 5.100538 5.958393 6.725597 6.418850 7.035522 6.835902 5.585662 3.406595 6.045338 8.139050 7.782457 3.931753 2.169027 8.948030 8.777611 2.181433 3.439045 1.096270 2.751767 7.735063 6.931370 7.069212 5.366662 5.340509 6.193993 8.524362 7.915780 5.026074 2.523496 9.858277 9.582525 4.346120 0.000000 6.685665 7.350276 7.157781 7.858985 8.243544 7.713878 8.541656 8.743161 7.821470 4.824106 8.266894 9.398755 9.730859 4.483823 4.221882 10.326793 10.471611 2.175394 3.259064 2.895773 1.106236 9.337409 8.181893 8.005266 6.617751 7.798343 8.619281 9.487719 10.075266 5.385809 4.999907 11.069848 11.310545 3.482230 2.854682 0.000000 6.701624 7.145453 7.545383 7.638785 7.705431 6.947487 7.793781 8.247877 7.739081 4.839540 8.057177 8.450458 9.228042 4.073170 4.647551 9.416742 9.769141 2.180416 2.662533 3.471487 1.102766 8.784252 7.603293 7.031697 5.895845 7.964551 8.566801 8.378614 9.740276 4.777978 5.623429 10.044996 10.628413 2.407466 3.822027 1.784064 0.000000 6.693610 7.515748 7.298811 7.424972 7.710310 6.916120 7.498588 7.663748 7.205347 4.832474 7.367196 8.231709 8.492335 4.530835 4.190496 9.016224 9.127597 2.177577 3.318368 2.843425 1.105555 8.754769 7.844894 7.238698 5.817925 7.319261 7.673425 8.379642 8.841404 5.461232 4.960263 9.710045 9.894502 3.579761 2.756630 1.778364 1.785453 0.000000 C17H17NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.25239999999985 AuxInfo=1/0/N:21,17,16,13,12,19,20,14,15,11,6,9,5,18,8,7,10,4,2,3,1/E:(6,7)(8,9)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:38SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s6;s7;s4;s1;s8s9;s7;s8;s10;s10;s12;s13s16;;s14s18;s15s18;s18;s5;s5;s6;s6;s9;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4024454 0.1792206 0.1503714 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= 13530 NPrTT= 68387 LenC2= 11817 LenP2D= 37091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.57D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 245 246 246 246 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1259.17600751110 -1259.35528440286 -0.179276891764 -1259.26430206239 0.090982340473 -1258.75389033401 0.510411728380 -1258.75388882592 0.000001508090 -1258.88118414157 -0.127295315649 -1256.60796903067 2.273215110893 -1258.06458858326 -1.456619552589 -1259.71485036492 -1.650261781652 -1254.72293886568 4.991911499237 -1259.38659287676 -4.663654011081 -1259.74806875275 -0.361475875987 -1259.77581075618 -0.027742003435 -1259.87794452896 -0.102133772776 -1259.88426597373 -0.006321444774 -1259.88612834799 -0.001862374253 -1259.88645198535 -0.000323637366 -1259.88650411717 -0.000052131816 -1259.88653037980 -0.000026262632 -1259.88653293030 -0.000002550497 -1259.88653338798 -0.000000457679 -1259.88653342024 -0.000000032263 -1259.88653342396 -0.000000003718 -1259.88653342447 -0.000000000513 -1259.88653342510 -0.000000000634 -1259.88653342510 -0.000000000001 -1259.88653343 26 1.254466353873e+03 -6.430730745465e+03 2.176353737150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 1.84D+03 3.69D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 3.49D+02 4.41D+00. 114 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 2.73D+00 1.98D-01. 114 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 2.89D-03 7.73D-03. 92 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 8.66D-07 6.43D-05. 7 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 8.18D-11 5.70D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.16D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 558 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.137 -32.580 213.627 -6.208 -5.343 208.198 735.079 -177.420 460.851 -47.044 -4.445 534.067 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5373.800S Sat Mar 3 12:39:02 2018 -88.28688 -18.77244 -18.77008 -14.04568 -9.96389 -9.94656 -9.94422 -9.94135 -9.94099 -9.94076 -9.93371 -9.93311 -9.92251 -9.91975 -9.91231 -9.91204 -9.91166 -9.90940 -9.90853 -9.90831 -9.90820 -7.87884 -5.89921 -5.89670 -5.89549 -0.97098 -0.88469 -0.86207 -0.81329 -0.78535 -0.73705 -0.72320 -0.71213 -0.70726 -0.67644 -0.66698 -0.63351 -0.61029 -0.60555 -0.58052 -0.55004 -0.54652 -0.52860 -0.50216 -0.49243 -0.46716 -0.45612 -0.44648 -0.43360 -0.43110 -0.42542 -0.41022 -0.40609 -0.40231 -0.39552 -0.39403 -0.38592 -0.38348 -0.37394 -0.36159 -0.35709 -0.35216 -0.34570 -0.34104 -0.33581 -0.32831 -0.32518 -0.30578 -0.29855 -0.29239 -0.26211 -0.25716 -0.25420 -0.24646 -0.24491 -0.24378 -0.23746 -0.22296 -0.18047 -0.11971 -0.08150 -0.06918 -0.05561 -0.03931 -0.03037 -0.00174 0.00680 0.02577 0.06765 0.07408 0.09059 0.09349 0.09762 0.09996 0.10518 0.10829 0.11633 0.12339 0.12722 0.13187 0.13460 0.13617 0.13814 0.14647 0.15507 0.16048 0.16306 0.16760 0.17170 0.18336 0.18754 0.19523 0.20786 0.20910 0.22561 0.23053 0.23772 0.24267 0.25089 0.25710 0.26052 0.26497 0.26817 0.28097 0.28888 0.29388 0.30383 0.30967 0.32037 0.32166 0.32944 0.33144 0.33331 0.33528 0.34262 0.34760 0.35654 0.36025 0.36522 0.36923 0.37026 0.37194 0.37609 0.38422 0.38770 0.39480 0.39996 0.40219 0.40537 0.41122 0.42187 0.42444 0.43307 0.44793 0.45194 0.47021 0.47457 0.48036 0.49142 0.50260 0.50678 0.52388 0.53203 0.53745 0.54755 0.56488 0.57098 0.58951 0.59503 0.60305 0.60876 0.61331 0.62023 0.63437 0.64547 0.66717 0.67279 0.69422 0.69955 0.71620 0.71872 0.74973 0.75195 0.76359 0.78734 0.79328 0.80750 0.82263 0.86395 0.86882 0.88582 0.89845 0.91905 0.92030 0.93681 0.94747 0.95346 0.96006 0.98588 0.98749 1.00605 1.01144 1.02022 1.03148 1.04342 1.05371 1.06688 1.08727 1.11772 1.14641 1.15030 1.16135 1.18439 1.19466 1.20358 1.20523 1.25392 1.26629 1.28921 1.32347 1.35327 1.36852 1.42893 1.44816 1.46868 1.48412 1.57440 5.07778 5.11638 5.17138 7.42389 22.26822 22.29753 22.48646 22.51030 22.54524 22.55426 22.57120 22.58228 22.59295 22.63171 22.66049 22.67517 22.68336 22.70023 22.72075 22.75476 22.78097 31.48696 41.43079 41.44431 191.66771 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.945321 -0.531709 -0.523289 -0.215657 -0.482816 -0.592400 0.426887 0.347443 -0.207191 -0.084612 -0.331595 -0.443648 -0.399707 -0.234532 -0.231472 -0.238713 -0.251047 0.451781 -0.400612 -0.339482 -0.798484 0.261724 0.274938 0.221170 0.235237 0.257657 0.207176 0.231811 0.226861 0.283650 0.280799 0.229160 0.229430 0.245390 0.243776 0.240732 0.229154 0.236873 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O N C C C C C C C C C C C C C C C C C 0.945321 -0.531709 -0.523289 -0.215657 0.053845 -0.135994 0.426887 0.347443 0.050465 -0.084612 -0.124420 -0.211837 -0.172846 0.049118 0.049328 -0.009553 -0.021617 0.451781 -0.155222 -0.095706 -0.091726 0.00000 -2.07152700e-01 2.72740761e+00 5.61283284e-03 3.48136844e+02 -3.25800969e+01 2.13626877e+02 -6.20840688e+00 -5.34315119e+00 2.08197713e+02 -35.4502 -3.1349 0.0011 0.0012 0.0020 6.5545 10.3572 20.3617 21.7712 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -35.4016 20.2693 21.6719 46.2104 59.8747 87.2143 103.0260 129.7049 136.7859 152.7850 180.9250 221.8637 227.9866 260.0255 282.1485 288.1557 315.9661 353.7675 359.7421 390.0852 392.2718 408.4364 423.2394 427.4707 457.9311 494.5427 507.8335 555.7933 568.1317 576.2168 591.2713 621.4128 703.1286 706.3996 745.5937 749.8693 758.5084 775.1547 798.7299 813.0842 819.4871 825.1938 847.4703 860.0928 883.5625 938.3553 947.1042 951.1308 957.8733 961.1984 970.6484 980.5539 986.1200 986.2161 994.7531 1020.0604 1042.5160 1045.5511 1049.9302 1103.1008 1117.7939 1150.7209 1174.2393 1181.5519 1183.5532 1212.9468 1218.0323 1235.7736 1259.0609 1288.8951 1295.1454 1317.0753 1344.6975 1348.6931 1379.0135 1386.3364 1390.4238 1401.5482 1415.6045 1438.1785 1458.1815 1467.2900 1469.1493 1470.3097 1474.9385 1484.7620 1555.9924 1585.2526 1591.1525 1593.2887 1606.8917 2973.2926 2982.9094 2982.9428 3035.9702 3043.5322 3062.2103 3093.2175 3097.9559 3115.9892 3120.6514 3123.8713 3134.0631 3136.5008 3140.3439 3158.6164 3161.9456 3163.9240 1.0222 4.8056 4.4644 3.8437 5.2071 5.8751 4.7301 4.9983 6.2658 5.5596 4.7693 7.9220 6.9770 3.0974 5.3648 3.7074 2.9898 3.1540 4.9270 4.4453 5.9405 2.8723 4.2372 7.3463 4.0005 3.1962 3.2876 2.8098 4.5494 5.8960 3.2934 6.9617 4.6248 3.3302 3.2468 1.6247 2.0573 4.9651 7.1302 1.9229 2.2613 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