Gaussian 09 GINC-KIMIK2026 CBGUSER 000299465 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.2789999999998 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,10,11,12,14,13,15,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37SCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s4;s5;s8;s9s10;s6;s7;s6;s7;s12;s13;s14;s15;s16s18;s17s19;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4550.inp" -scrdir="/scratch/" chk=000299465.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 000299465 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 12 12 12 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 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 2 3 4 6 22 5 7 23 5 8 9 12 14 13 15 10 24 11 25 11 26 27 16 28 17 29 18 30 19 31 20 32 21 33 20 34 21 35 36 37 1.8416 1.8416 1.4999 1.4983 1.1193 1.4999 1.4983 1.1193 1.4109 1.3966 1.3966 1.4045 1.4041 1.4045 1.4041 1.3998 1.0891 1.3998 1.0891 1.3978 1.089 1.089 1.3974 1.0885 1.3974 1.0885 1.3967 1.0898 1.3967 1.0898 1.3981 1.0888 1.3981 1.0888 1.3988 1.0888 1.3988 1.0888 1.0879 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 4 4 6 1 1 1 5 5 7 2 2 5 3 3 4 2 2 12 3 3 13 4 4 10 5 5 11 8 8 11 9 9 10 6 6 16 7 7 17 6 6 18 7 7 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 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 3 4 6 22 6 22 22 5 7 23 7 23 23 5 8 8 4 9 9 12 14 14 13 15 15 10 24 24 11 25 25 11 26 26 10 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 20 34 34 21 35 35 18 36 36 19 37 37 97.1161 104.6906 106.9593 107.883 115.6692 109.8396 111.2809 104.6907 106.9582 107.884 115.6701 109.8377 111.2818 116.7406 123.1377 120.117 116.7399 123.1385 120.117 119.3068 121.169 119.5211 119.3078 121.1678 119.5213 119.5343 120.142 120.3226 119.5343 120.1418 120.3228 120.3485 119.6881 119.9634 120.3485 119.6881 119.9634 120.0973 120.287 119.6143 120.0972 120.2871 119.6143 120.1037 119.9343 119.9616 120.1036 119.9338 119.9622 120.2324 119.7852 119.9823 120.2324 119.7852 119.9823 120.2534 119.7971 119.9493 120.2533 119.7972 119.9493 119.7919 120.1129 120.0951 119.792 120.1129 120.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D100 D101 D102 3 3 3 2 2 2 1 1 6 6 22 22 1 1 4 4 22 22 1 1 7 7 23 23 1 1 5 5 23 23 2 2 8 8 2 2 5 5 3 3 4 4 2 2 14 14 2 2 12 12 3 3 15 15 3 3 13 13 4 4 24 24 5 5 25 25 8 8 26 26 6 6 28 28 7 7 29 29 6 6 30 30 7 7 31 31 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 35 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 2 2 2 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 4 6 22 5 7 23 5 8 5 8 5 8 12 14 12 14 12 14 4 9 4 9 4 9 13 15 13 15 13 15 3 9 3 9 10 24 10 24 11 25 11 25 16 28 16 28 18 30 18 30 17 29 17 29 19 31 19 31 11 26 11 26 10 27 10 27 9 27 9 27 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 18 36 18 36 19 37 19 37 16 36 16 36 17 37 17 37 0.392 123.6303 -116.5612 0.4398 123.6787 -116.5118 -1.2483 179.5328 -118.6722 62.109 114.3509 -64.8679 97.5748 -81.7807 -146.2752 34.3693 -20.0259 160.6186 -1.2837 179.4967 -118.7068 62.0736 114.3159 -64.9037 97.6059 -81.7499 -146.2442 34.3999 -19.9959 160.6483 1.763 -178.9924 -178.9931 0.2514 179.0414 -1.3496 -0.1521 179.4569 179.0417 -1.3494 -0.1526 179.4563 -179.4295 0.1362 -0.0632 179.5025 179.5073 -0.2486 0.1532 -179.6028 -179.4301 0.1358 -0.0636 179.5023 179.5078 -0.2475 0.1534 -179.602 -0.0434 179.9445 -179.6517 0.3362 -0.0429 179.9444 -179.651 0.3362 0.1421 -179.8451 -179.8457 0.167 -0.0856 179.809 -179.6543 0.2403 -0.0854 179.809 -179.6542 0.2402 -0.0948 -179.9303 179.6611 -0.1744 -0.0948 -179.9301 179.6605 -0.1748 0.1447 179.9915 -179.7497 0.0971 0.1446 179.9913 -179.7496 0.0971 -0.0544 -179.9013 179.7809 -0.066 -0.0545 -179.9012 179.7805 -0.0662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 222 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= 66918 LenC2= 11658 LenP2D= 37302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.51D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00508 0.00789 0.01060 0.01408 0.01531 0.01542 0.01606 0.02021 0.02043 0.02074 0.02075 0.02084 0.02088 0.02099 0.02104 0.02104 0.02107 0.02109 0.02109 0.02113 0.02114 0.02114 0.02118 0.02118 0.02120 0.02121 0.02121 0.02134 0.02147 0.04647 0.05294 0.05693 0.06487 0.08919 0.08927 0.14934 0.15828 0.15992 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16012 0.16028 0.16168 0.16937 0.20892 0.22000 0.22000 0.22000 0.22009 0.22039 0.22385 0.22649 0.23476 0.23835 0.23897 0.24633 0.24998 0.25942 0.30938 0.31631 0.31637 0.32172 0.32560 0.33786 0.34833 0.34846 0.34911 0.34927 0.34928 0.34935 0.34951 0.34955 0.34957 0.34978 0.34983 0.35056 0.35061 0.35399 0.39966 0.41514 0.41645 0.41660 0.41821 0.41894 0.44392 0.45133 0.45150 0.45444 0.45485 0.45750 0.45883 0.45927 0.45936 0.46031 0.46118 0.47856 RFO step: Lambda=-3.56053253D-07. 1 2 3 0.00204108 0.00000213 0.00000000 0.00000152 0.00000123 0.00000123 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 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 D100 D101 D102 3.64567 3.64559 2.88078 2.87229 2.08922 2.88074 2.87241 2.08919 2.67307 2.67566 2.67562 2.67776 2.68232 2.67774 2.68233 2.66710 2.07090 2.66707 2.07091 2.67669 2.07042 2.07043 2.67232 2.07397 2.67234 2.07398 2.66415 2.07124 2.66414 2.07126 2.66945 2.07077 2.66945 2.07077 2.67681 2.07110 2.67681 2.07111 2.07078 2.07078 1.65163 1.83040 1.94762 1.84408 2.01634 1.91948 1.89786 1.83042 1.94823 1.84360 2.01594 1.91962 1.89795 2.05550 2.13370 2.09378 2.05568 2.13351 2.09380 2.09221 2.11648 2.07447 2.09229 2.11641 2.07446 2.09449 2.08820 2.10046 2.09450 2.08823 2.10042 2.09487 2.09384 2.09447 2.09487 2.09384 2.09447 2.10745 2.08448 2.09125 2.10744 2.08449 2.09125 2.10353 2.08208 2.09757 2.10355 2.08210 2.09753 2.09417 2.09296 2.09606 2.09419 2.09295 2.09605 2.09902 2.09245 2.09172 2.09900 2.09246 2.09171 2.08774 2.09808 2.09737 2.08773 2.09808 2.09737 0.01641 2.21164 -2.01175 0.00810 2.20323 -2.02001 -0.04142 3.12211 -2.19310 0.97044 1.93401 -1.18564 1.84615 -1.28686 -2.34849 0.80168 -0.18109 2.96908 -0.03506 3.12757 -2.18728 0.97536 1.93989 -1.18066 1.84565 -1.28791 -2.34879 0.80084 -0.18142 2.96821 0.05368 -3.10845 -3.10933 0.01172 3.11187 -0.03839 -0.00730 3.12562 3.11264 -0.03752 -0.00747 3.12556 -3.13284 0.00554 0.00038 3.13876 3.13525 -0.00317 0.00215 -3.13627 -3.13336 0.00514 0.00039 3.13889 3.13580 -0.00287 0.00217 -3.13650 -0.00136 -3.14114 -3.13422 0.00918 -0.00120 -3.14093 -3.13416 0.00929 0.00562 -3.13783 -3.13779 0.00195 -0.00174 3.13925 -3.14011 0.00088 -0.00182 3.13925 -3.14031 0.00076 -0.00333 3.14120 3.13506 -0.00359 -0.00330 3.14112 3.13534 -0.00342 0.00057 3.14120 -3.14042 0.00021 0.00070 3.14133 -3.14037 0.00026 0.00195 -3.13868 3.14060 -0.00003 0.00184 -3.13878 3.14061 -0.00002 -0.00008 -0.00007 0.00001 0.00013 -0.00002 0.00001 0.00013 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00004 0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00003 0.00001 0.00003 0.00001 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00006 -0.00001 -0.00006 0.00004 -0.00004 0.00001 0.00008 -0.00002 -0.00007 0.00005 -0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00010 0.00008 0.00001 -0.00011 0.00010 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00005 -0.00001 -0.00005 -0.00006 0.00001 0.00001 -0.00004 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00005 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 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0.00010 0.00012 -0.00008 -0.00007 0.00013 0.00014 -0.00116 -0.00115 0.00014 0.00066 -0.00005 0.00014 0.00069 -0.00006 -0.00001 -0.00004 -0.00004 0.00000 -0.00011 0.00001 -0.00011 0.00003 0.00002 0.00003 0.00002 0.00004 0.00002 0.00002 0.00002 0.00006 0.00000 0.00006 0.00006 0.00002 0.00006 0.00002 0.00005 0.00000 0.00005 0.00001 0.00000 0.00002 0.00000 0.00003 0.00003 0.00003 0.00009 0.00028 0.00060 0.00052 -0.00082 0.00039 -0.00080 0.00028 0.00084 0.00032 -0.00089 0.00044 -0.00083 -0.00030 0.00025 0.00007 -0.00027 0.00022 0.00006 -0.00043 0.00034 0.00009 -0.00051 0.00045 0.00006 -0.00010 0.00021 -0.00011 -0.00010 0.00022 -0.00012 0.00004 -0.00010 0.00006 0.00003 -0.00009 0.00006 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00006 0.00006 0.00001 -0.00006 0.00010 -0.00004 -0.00006 -0.00002 0.00008 -0.00006 -0.00002 0.00008 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00002 0.00003 -0.00005 0.00001 0.00004 -0.00005 0.00068 0.00023 -0.00011 -0.00160 -0.00201 -0.00236 0.00057 -0.00011 0.00011 -0.00056 0.00148 0.00081 0.00178 0.00210 0.00202 0.00234 0.00129 0.00161 0.00232 0.00151 0.00161 0.00080 0.00303 0.00222 0.00100 0.00131 0.00137 0.00168 0.00063 0.00094 -0.00204 -0.00126 -0.00138 -0.00060 0.00128 0.00092 0.00059 0.00024 0.00139 0.00109 0.00057 0.00027 0.00007 0.00021 -0.00024 -0.00010 -0.00033 -0.00009 -0.00001 0.00023 0.00006 0.00020 -0.00024 -0.00010 -0.00032 -0.00015 -0.00001 0.00016 -0.00056 0.00007 -0.00020 0.00043 -0.00053 0.00015 -0.00024 0.00045 0.00053 -0.00016 -0.00010 -0.00079 0.00037 0.00004 0.00023 -0.00011 0.00036 0.00005 0.00023 -0.00009 0.00014 0.00008 -0.00010 -0.00016 0.00014 0.00004 -0.00003 -0.00013 -0.00023 -0.00032 0.00010 0.00001 -0.00023 -0.00030 0.00008 0.00001 -0.00002 0.00007 0.00004 0.00013 -0.00002 0.00005 0.00008 0.00015 3.64451 3.64444 2.88092 2.87295 2.08917 2.88088 2.87310 2.08913 2.67305 2.67562 2.67558 2.67776 2.68221 2.67776 2.68223 2.66713 2.07092 2.66711 2.07094 2.67674 2.07044 2.07045 2.67234 2.07404 2.67234 2.07404 2.66421 2.07126 2.66420 2.07128 2.66950 2.07077 2.66950 2.07078 2.67681 2.07113 2.67681 2.07114 2.07081 2.07081 1.65173 1.83068 1.94822 1.84460 2.01552 1.91988 1.89706 1.83069 1.94907 1.84393 2.01505 1.92006 1.89712 2.05519 2.13395 2.09385 2.05541 2.13373 2.09387 2.09178 2.11682 2.07455 2.09178 2.11686 2.07451 2.09439 2.08841 2.10035 2.09440 2.08845 2.10030 2.09491 2.09374 2.09453 2.09490 2.09375 2.09453 2.10745 2.08448 2.09126 2.10746 2.08449 2.09124 2.10346 2.08214 2.09758 2.10349 2.08220 2.09749 2.09411 2.09294 2.09613 2.09413 2.09293 2.09613 2.09904 2.09242 2.09172 2.09904 2.09243 2.09171 2.08776 2.09811 2.09732 2.08774 2.09812 2.09732 0.01709 2.21187 -2.01185 0.00649 2.20122 -2.02237 -0.04086 3.12201 -2.19298 0.96988 1.93550 -1.18482 1.84793 -1.28476 -2.34647 0.80402 -0.17980 2.97069 -0.03274 3.12909 -2.18567 0.97616 1.94292 -1.17843 1.84665 -1.28660 -2.34742 0.80252 -0.18079 2.96915 0.05164 -3.10971 -3.11072 0.01112 3.11315 -0.03747 -0.00671 3.12586 3.11402 -0.03643 -0.00690 3.12583 -3.13277 0.00575 0.00014 3.13866 3.13492 -0.00326 0.00214 -3.13604 -3.13330 0.00534 0.00015 3.13879 3.13548 -0.00302 0.00216 -3.13635 -0.00192 -3.14107 -3.13443 0.00961 -0.00173 -3.14078 -3.13440 0.00974 0.00615 -3.13799 -3.13789 0.00116 -0.00137 3.13929 -3.13988 0.00078 -0.00146 3.13930 -3.14008 0.00068 -0.00319 3.14128 3.13496 -0.00375 -0.00316 3.14116 3.13531 -0.00355 0.00034 3.14088 -3.14032 0.00022 0.00047 3.14103 -3.14029 0.00027 0.00193 -3.13861 3.14064 0.00010 0.00183 -3.13873 3.14069 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000027 0.008043 0.002042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.533102e-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 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 2 3 4 6 22 5 7 23 5 8 9 12 14 13 15 10 24 11 25 11 26 27 16 28 17 29 18 30 19 31 20 32 21 33 20 34 21 35 36 37 1.9292 1.9292 1.5244 1.5199 1.1056 1.5244 1.52 1.1056 1.4145 1.4159 1.4159 1.417 1.4194 1.417 1.4194 1.4114 1.0959 1.4114 1.0959 1.4164 1.0956 1.0956 1.4141 1.0975 1.4141 1.0975 1.4098 1.0961 1.4098 1.0961 1.4126 1.0958 1.4126 1.0958 1.4165 1.096 1.4165 1.096 1.0958 1.0958 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 4 4 6 1 1 1 5 5 7 2 2 5 3 3 4 2 2 12 3 3 13 4 4 10 5 5 11 8 8 11 9 9 10 6 6 16 7 7 17 6 6 18 7 7 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 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 3 4 6 22 6 22 22 5 7 23 7 23 23 5 8 8 4 9 9 12 14 14 13 15 15 10 24 24 11 25 25 11 26 26 10 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 20 34 34 21 35 35 18 36 36 19 37 37 94.6317 104.8741 111.5904 105.658 115.5278 109.9783 108.7395 104.8751 111.6255 105.6307 115.5051 109.9861 108.7447 117.7713 122.2517 119.965 117.7819 122.2411 119.966 119.8747 121.2653 118.8582 119.8796 121.2613 118.8575 120.0052 119.6452 120.3477 120.006 119.6468 120.3454 120.0273 119.9683 120.0044 120.0272 119.9683 120.0044 120.748 119.4317 119.82 120.7473 119.4325 119.82 120.5232 119.2944 120.1822 120.5246 119.2957 120.1796 119.9869 119.9178 120.0953 119.988 119.9174 120.0946 120.2648 119.8884 119.8465 120.2641 119.8893 119.8464 119.6186 120.2111 120.1703 119.6182 120.2112 120.1706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 D99 D100 D101 3 3 3 2 2 2 1 1 6 6 22 22 1 1 4 4 22 22 1 1 7 7 23 23 1 1 5 5 23 23 2 2 8 8 2 2 5 5 3 3 4 4 2 2 14 14 2 2 12 12 3 3 15 15 3 3 13 13 4 4 24 24 5 5 25 25 8 8 26 26 6 6 28 28 7 7 29 29 6 6 30 30 7 7 31 31 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 2 2 2 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 4 6 22 5 7 23 5 8 5 8 5 8 12 14 12 14 12 14 4 9 4 9 4 9 13 15 13 15 13 15 3 9 3 9 10 24 10 24 11 25 11 25 16 28 16 28 18 30 18 30 17 29 17 29 19 31 19 31 11 26 11 26 10 27 10 27 9 27 9 27 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 18 36 18 36 19 37 19 37 16 36 16 36 17 37 17 0.9401 126.7177 -115.2645 0.464 126.2357 -115.738 -2.3735 178.884 -125.6551 55.6023 110.8106 -67.9319 105.7767 -73.7319 -134.5587 45.9328 -10.3757 170.1158 -2.0088 179.1967 -125.3217 55.8837 111.1478 -67.6468 105.7477 -73.7917 -134.5756 45.885 -10.3947 170.0659 3.0758 -178.1011 -178.1517 0.6713 178.2972 -2.1995 -0.4185 179.0848 178.3409 -2.1499 -0.428 179.0812 -179.4983 0.3177 0.022 179.838 179.6366 -0.1816 0.1232 -179.695 -179.5283 0.2945 0.0221 179.845 179.6684 -0.1644 0.1244 -179.7083 -0.078 -179.9742 -179.5778 0.5261 -0.0685 -179.9622 -179.5742 0.5321 0.3219 -179.7845 -179.7821 0.1116 -0.0998 179.866 -179.915 0.0507 -0.1042 179.8658 -179.9263 0.0437 -0.191 179.9776 179.6256 -0.2058 -0.1893 179.9728 179.642 -0.1959 0.0327 179.9775 -179.9329 0.0118 0.0401 179.9848 -179.9299 0.0149 0.1117 -179.833 179.9432 -0.0016 0.1057 -179.8391 179.9437 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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1.8794 -0.0092 1.8795 -117.3032 -127.7134 -120.9052 -0.0137 -2.3063 0.0295 4.6707 -5.7395 1.0687 -0.0137 -2.3063 0.0295 -0.0149 74.5436 0.6152 0.1567 -32.5751 0.3836 -0.1207 2.1348 -0.1365 13.6333 -6352.8169 -2021.6223 -669.5835 0.4120 85.8121 -1.6481 2.9861 -33.6873 4.0025 -1466.9546 -1167.9095 -477.4233 1.5909 -105.3481 0.8900 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 0 272.2789999999998 AuxInfo=1/0/N:20,21,16,18,17,19,10,11,12,14,13,15,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37SCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s4;s5;s8;s9s10;s6;s7;s6;s7;s12;s13;s14;s15;s16s18;s17s19;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.929207 0.000000 1.929165 2.836297 0.000000 2.748751 1.524442 2.516924 0.000000 2.748717 2.516802 1.524421 1.414526 0.000000 2.861831 1.519950 3.992070 2.575122 3.675097 0.000000 2.862428 3.987875 1.520014 3.672760 2.574837 5.309336 0.000000 4.132433 2.575339 3.827843 1.415899 2.450789 3.173937 4.881864 0.000000 4.132379 3.827741 2.575170 2.450782 1.415877 4.884072 3.175413 2.828976 0.000000 5.153621 3.862821 4.351572 2.448549 2.828226 4.514124 5.222443 1.411366 2.449283 0.000000 5.153601 4.351578 3.862705 2.828236 2.448530 5.223432 4.514689 2.449295 1.411355 1.416445 0.000000 3.813695 2.542397 5.228761 3.752873 4.955150 1.417009 6.418756 4.131926 6.167059 5.522993 6.403352 0.000000 3.814079 5.226389 2.542508 4.953965 3.752772 6.422273 1.417000 6.165851 4.132696 6.402768 5.523269 7.555309 0.000000 3.502969 2.562116 4.274978 3.087356 3.943228 1.419420 5.751107 3.554543 4.973772 4.665672 5.276860 2.442168 6.698645 0.000000 3.504312 4.266443 2.562130 3.938088 3.086541 5.744578 1.419429 4.968555 3.557170 5.274279 4.666534 6.687170 2.442159 6.445495 0.000000 4.988285 3.848472 6.398360 4.934704 6.124906 2.461030 7.672679 5.153953 7.275954 6.474936 7.425847 1.414133 8.734810 2.825215 8.043220 0.000000 4.989111 6.394067 3.848572 6.122512 4.934339 7.673724 2.461020 7.273336 5.155163 7.424410 6.475232 8.731273 1.414141 8.052992 2.825184 9.960979 0.000000 4.750737 3.856154 5.640165 4.442925 5.332890 2.456622 7.118518 4.696781 6.289522 5.753915 6.472428 2.819481 8.000668 1.409809 7.838620 2.445370 9.367685 0.000000 4.752297 5.631032 3.856194 5.327439 4.442034 7.111195 2.456640 6.283545 4.699406 6.469240 5.754666 7.987202 2.819496 7.838844 1.409801 9.355985 2.445361 9.225140 0.000000 5.379300 4.364473 6.574427 5.217030 6.285134 2.844633 7.979207 5.393676 7.331533 6.577662 7.458805 2.447874 8.934551 2.450924 8.551366 1.412614 10.249763 1.416508 9.913122 0.000000 5.380650 6.567285 4.364551 6.280951 5.216332 7.975542 2.844642 7.326865 5.395653 7.456217 6.578133 8.925078 2.447892 8.556184 2.450905 10.242924 1.412612 9.918751 1.416505 10.694173 0.000000 2.468888 1.105565 3.501199 2.167454 3.182797 2.147611 4.346538 2.939765 4.413301 4.239025 4.836040 2.595459 5.659292 3.448555 4.280953 4.005912 6.669984 4.600492 5.542993 4.827085 6.624286 0.000000 2.468444 3.505281 1.105550 3.185226 2.167524 4.357419 2.147724 4.415424 2.937728 4.836668 4.237922 5.668952 2.595740 4.297434 3.448565 6.682690 4.006161 5.561130 4.600558 6.640532 4.827247 4.344260 0.000000 4.618467 2.792166 4.693371 2.177311 3.441252 2.997001 5.783187 1.095873 3.924806 2.180779 3.444889 3.633082 7.099468 3.488568 5.802080 4.535330 8.209111 4.413966 7.110240 4.872436 8.217088 2.955074 5.287049 0.000000 4.618435 4.693242 2.791929 3.441260 2.177314 5.786111 3.000550 3.924813 1.095880 3.444871 2.180751 7.101110 3.635077 5.808941 3.495122 8.212638 4.538826 7.118276 4.421083 8.223390 4.878137 5.284153 2.951079 5.020646 0.000000 6.182472 4.748675 5.447059 3.441395 3.923844 5.228327 6.290944 2.176506 3.441522 1.095622 2.181467 6.091644 7.464776 5.335310 6.262344 6.922997 8.446943 6.260858 7.398541 7.000660 8.420626 5.031360 5.910007 2.512353 4.350245 0.000000 6.182445 5.447063 4.748514 3.923856 3.441374 6.292016 5.229654 3.441536 2.176499 2.181469 1.095623 7.465437 6.092366 6.265158 5.337871 8.448584 6.924217 7.402143 6.263666 8.423590 7.002767 5.909324 5.029446 4.350273 2.512311 2.512214 0.000000 3.964556 2.737464 5.468192 4.023595 5.229471 2.177337 6.466434 4.409386 6.461397 5.814216 6.706110 1.097500 7.660638 3.436936 6.520087 2.178953 8.720714 3.916980 7.733368 3.441049 8.756132 2.328644 6.075263 3.881291 7.391988 6.372847 7.772872 0.000000 3.964420 5.468751 2.737611 5.230084 4.023839 6.474466 2.177341 6.462053 4.409253 6.706499 5.814239 7.666166 1.097505 6.536365 3.436940 8.730579 2.178964 7.752725 3.917000 8.772073 3.441067 6.069248 2.329049 7.392811 3.880660 7.773287 6.372663 7.908750 0.000000 3.412208 2.765965 3.708658 2.842113 3.363838 2.176820 5.227613 3.397359 4.253717 4.274123 4.644029 3.434252 6.076959 1.096053 6.068241 3.921257 7.466924 2.177756 7.454948 3.444876 8.071251 3.816266 3.546517 3.637041 4.995906 5.024594 5.577393 4.340566 5.828975 0.000000 3.413784 3.697953 2.765956 3.357150 2.841072 5.217123 2.176851 4.246924 3.400319 4.640723 4.275091 6.061477 3.434263 6.063262 1.096065 7.452394 3.921239 7.448977 2.177730 8.060872 3.444854 3.528190 3.816200 4.987046 3.643920 5.573837 5.027529 5.809494 4.340598 5.809260 0.000000 5.833909 4.720132 7.347706 5.862814 7.092358 3.450855 8.550950 6.020537 8.255127 7.350237 8.367102 2.178604 9.629372 3.921008 8.826430 1.095802 10.806340 3.440543 10.093172 2.179142 11.019585 4.682067 7.686512 5.302157 9.207854 7.730852 9.387123 2.506435 9.667625 5.017044 8.188873 0.000000 5.834581 7.344462 4.720247 7.090611 5.862563 8.553974 3.450845 8.253160 6.021377 8.365977 7.350394 9.628040 2.178608 8.838803 3.920979 10.809189 1.095805 10.108306 3.440533 11.029878 2.179136 7.674777 4.682364 9.205186 5.304632 9.385816 7.731688 9.659557 2.506438 8.205805 5.017027 11.665152 0.000000 5.474098 4.734937 6.149890 5.120309 5.850181 3.447782 7.656523 5.317950 6.665042 6.196740 6.820009 3.915461 8.424129 2.174545 8.497785 3.438407 9.822866 1.095981 9.881715 2.180122 10.484180 5.572801 5.892871 5.119783 7.418378 6.655282 7.661489 5.012959 8.055166 2.506995 8.188063 4.346589 10.493650 0.000000 5.475898 6.139057 4.734962 5.843669 5.119253 7.645933 3.447806 6.657632 5.320909 6.815996 6.197578 8.406387 3.915480 8.494563 2.174550 9.806165 3.438402 9.877484 1.095985 10.473659 2.180120 5.872740 5.572825 7.408274 5.127719 7.656879 6.658651 8.031366 5.012984 8.191146 2.506967 10.472948 4.346581 10.596349 0.000000 6.421901 5.460273 7.618533 6.282033 7.336798 3.940440 9.035610 6.382596 8.341347 7.510046 8.418295 3.442371 9.949359 3.443512 9.638261 2.180389 11.275861 2.183460 10.998091 1.095809 11.756885 5.901076 7.620504 5.809435 9.224063 7.853609 9.346234 4.347748 9.733495 4.349958 9.156464 2.513490 12.026357 2.512679 11.565125 0.000000 6.423388 7.610854 5.460352 7.332281 6.281262 9.031136 3.940449 8.336150 6.384598 8.415329 7.510452 9.938466 3.442387 9.642681 3.443498 11.267538 2.180388 11.003293 2.183460 11.755933 1.095809 7.603311 5.901237 9.216980 5.815315 9.342782 7.855827 9.715676 4.347760 9.166811 4.349935 12.014126 2.513479 11.575621 2.512680 12.819031 0.000000 0.5556727 0.1710109 0.1466252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 238 238 238 239 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 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= 66918 LenC2= 11548 LenP2D= 36834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.61D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 238 238 238 238 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1168.33813162612 -1168.44461561693 -0.106483990812 -1168.62528160997 -0.180665993041 -1168.62497279391 0.000308816062 -1168.64379915665 -0.018826362740 -1168.64500755000 -0.001208393353 -1168.64503636226 -0.000028812255 -1168.64505006216 -0.000013699903 -1168.64493622982 0.000113832346 -1168.64493702015 -0.000000790338 -1168.64493688887 0.000000131283 -1168.64493717701 -0.000000288137 -1168.64493718668 -0.000000009673 -1168.64493718723 -0.000000000544 -1168.64493718740 -0.000000000173 -1168.64493718740 -0.000000000002 -1168.64493719 16 1.164483442478e+03 -6.036545979907e+03 2.052692339523e+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. -1.13583629e-05 7.39425154e-01 -3.60075170e-03 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 6 6 6 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 -0.000022076 -0.043458230 0.000203699 0.002854046 0.004172749 -0.015023217 -0.002826443 0.004324941 0.014992596 -0.005690492 0.001144665 0.002004715 0.005706130 0.001119360 -0.002021259 0.004215282 0.005246242 -0.010021190 -0.004214934 0.005336914 0.009970552 0.005885104 0.003204627 -0.004649311 -0.005886513 0.003242592 0.004622245 0.007276556 0.007716211 -0.004730885 -0.007276648 0.007763133 0.004647653 -0.001047537 -0.000603980 -0.003215221 0.001043774 -0.000572834 0.003217880 -0.002429168 0.003278359 0.004616060 0.002445210 0.003240400 -0.004645916 0.006721477 -0.006603923 -0.005416022 -0.006736423 -0.006551742 0.005484289 0.000564748 0.003980550 0.008917819 -0.000561165 0.003889103 -0.008955548 0.009924671 -0.003090493 0.002195481 -0.009919849 -0.003113052 -0.002153203 0.003738910 -0.000032533 0.007986184 -0.003753664 -0.000112157 -0.007984298 0.003733881 -0.000275209 -0.002364519 -0.003736320 -0.000251641 0.002364995 0.001676752 0.004128846 -0.001228279 -0.001678220 0.004140654 0.001184486 -0.002803442 -0.000885818 -0.005040782 0.002813567 -0.000830863 0.005050537 -0.002705584 0.002415902 0.001727579 0.002690658 0.002399558 -0.001764369 0.003223568 -0.002716315 -0.002684279 -0.003222069 -0.002685352 0.002714031 0.001728286 0.001686403 0.004307703 -0.001731650 0.001640247 -0.004323095 0.005076307 -0.001135914 0.001583483 -0.005076731 -0.001151402 -0.001570592 0.043458230 0.006303124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1168.65687800277 -1168.65900073725 -0.002122734474 -1168.65900477169 -0.000004034445 -1168.65900742999 -0.000002658297 -1168.65879275298 0.000214677009 -1168.65879304108 -0.000000288102 -1168.65879322602 -0.000000184938 -1168.65879366701 -0.000000440988 -1168.65879369621 -0.000000029194 -1168.65879369703 -0.000000000821 -1168.65879369712 -0.000000000097 -1168.65879369713 -0.000000000005 -1168.65879370 12 1.163377713995e+03 -5.967789502099e+03 2.018986999339e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.069813 -9.941953 -9.941943 -9.923507 -9.923213 -9.918111 -9.918096 -9.911874 -9.911590 -9.910924 -9.910916 -9.907315 -9.907308 -9.906880 -9.906867 -9.906613 -9.906600 -9.906318 -9.906316 -9.904190 -9.904187 -7.670277 -5.693891 -5.689324 -5.678944 -0.805111 -0.780446 -0.775399 -0.740391 -0.718568 -0.678555 -0.677325 -0.673981 -0.673734 -0.651051 -0.626125 -0.566771 -0.551870 -0.549469 -0.545436 -0.540287 -0.514927 -0.513388 -0.468565 -0.462019 -0.446413 -0.423497 -0.413473 -0.412949 -0.412507 -0.401254 -0.395804 -0.383217 -0.379701 -0.373839 -0.372112 -0.371985 -0.361013 -0.347503 -0.328929 -0.327192 -0.318355 -0.314531 -0.306194 -0.303672 -0.302927 -0.296660 -0.295578 -0.275569 -0.234385 -0.232182 -0.226840 -0.225977 -0.218654 -0.213993 -0.181736 -0.054007 -0.048211 -0.045453 -0.043154 -0.036271 -0.033500 0.004219 0.037758 0.076693 0.091466 0.098050 0.100261 0.101736 0.104278 0.111634 0.122621 0.127231 0.131163 0.132460 0.136074 0.139224 0.140303 0.143545 0.144274 0.152208 0.168597 0.174562 0.187292 0.195821 0.200037 0.202314 0.208499 0.215599 0.227043 0.231352 0.238172 0.238512 0.253399 0.264129 0.266781 0.269806 0.273099 0.276813 0.288733 0.290166 0.291940 0.301991 0.309771 0.313660 0.327620 0.327886 0.340423 0.341824 0.342879 0.343140 0.352694 0.354020 0.358226 0.362666 0.363016 0.367064 0.368871 0.379707 0.380629 0.384633 0.393089 0.397679 0.399857 0.406901 0.410260 0.412949 0.417181 0.424190 0.425901 0.428625 0.436055 0.443873 0.446155 0.453855 0.459554 0.481181 0.486342 0.495380 0.496916 0.506017 0.509583 0.526809 0.540230 0.542867 0.553131 0.572570 0.580271 0.601638 0.608707 0.613527 0.619019 0.623922 0.634366 0.634971 0.645741 0.647629 0.661512 0.669682 0.692298 0.703443 0.705991 0.716025 0.746203 0.757818 0.769296 0.777262 0.834090 0.863043 0.879566 0.891754 0.902789 0.915354 0.916278 0.922934 0.927540 0.931865 0.943161 0.969296 0.971810 0.988326 1.004087 1.015141 1.028087 1.044186 1.064098 1.080235 1.091184 1.115939 1.120471 1.140555 1.175649 1.198042 1.204203 1.219188 1.244686 1.250194 1.312602 1.337878 1.348666 1.373735 1.395448 1.479294 1.497849 1.507996 5.177795 5.190859 5.298574 7.442090 22.274266 22.337293 22.390051 22.524235 22.538920 22.554272 22.556187 22.567763 22.583174 22.633022 22.638553 22.663475 22.672629 22.684285 22.684833 22.715375 22.716998 22.774973 22.778476 22.793920 191.684065 121.096204 15.956670 15.956785 15.953950 15.953270 15.955216 15.955235 15.955635 15.955625 15.953812 15.955304 15.955747 15.955780 15.955791 15.955792 15.955218 15.955222 15.955834 15.956022 15.954518 15.954543 18.393452 17.453660 17.460128 17.474006 1.468251 1.479709 1.496141 1.559196 1.513497 1.621966 1.627109 1.619205 1.622023 1.913193 1.601233 1.679291 1.677876 1.429688 1.454428 1.514726 1.431104 1.462595 1.000115 1.008126 1.128405 1.257203 1.298278 1.381234 1.451283 1.341522 1.352655 1.211292 1.243854 1.197806 1.208688 1.288441 1.288755 1.340509 1.099965 1.035970 1.226601 1.372160 1.276407 1.413542 1.405484 1.413620 1.430745 1.798508 1.150754 1.199693 1.153233 1.153897 1.254085 1.296890 1.854488 1.532504 1.370605 1.401738 1.608503 1.400379 1.460056 1.821490 2.036010 1.471597 1.135874 1.605755 1.532238 1.236177 1.290417 1.343311 1.256854 1.152713 1.130699 1.135899 1.234416 1.178390 1.224784 1.187724 1.269625 1.254292 1.251124 1.359999 1.690427 1.518002 1.717630 0.993303 1.103985 1.049013 1.003777 1.339379 1.145589 1.120809 1.233787 1.266925 1.210570 1.333538 1.395387 1.213550 1.362098 1.386631 1.412812 1.421584 1.465630 1.427237 1.796862 1.617254 1.629951 1.641477 1.756491 1.674630 1.630419 1.827328 1.784474 1.709151 1.600071 1.674151 1.694730 1.543867 1.574633 1.785969 2.069650 2.001551 1.596053 1.770883 1.897703 1.861227 1.845720 2.126873 1.972808 1.785324 2.097290 1.878709 2.030620 2.061437 1.853476 1.979856 2.190042 1.726353 2.182524 1.974055 2.144435 2.113664 2.233688 2.127543 1.856074 2.068009 1.876958 2.080006 2.215091 2.385873 2.843574 3.146609 3.063209 2.685079 1.930747 2.335011 1.856434 1.893647 2.607725 2.508395 2.833432 2.670440 2.235011 2.495087 2.501102 2.463166 2.384251 2.323485 2.561848 2.731091 2.872243 2.917203 2.936768 2.929767 2.941748 2.801494 3.066534 2.974290 2.986991 2.974541 2.943456 3.020454 3.041799 3.032549 3.097389 2.881076 2.853894 2.640004 2.711872 2.655820 2.532878 2.607233 2.546163 3.060746 3.018313 2.712777 2.730758 2.870870 2.863201 2.795216 2.925973 2.905833 2.911701 2.960373 13.892013 13.836547 13.857671 29.730615 57.410767 57.408513 57.405903 57.412728 57.410127 57.405832 57.405985 57.408364 57.402524 57.401550 57.399314 57.395367 57.396522 57.395429 57.395844 57.391389 57.396293 57.382310 57.380166 57.387844 495.211158 1.163377713995D+03 PT2673.200S 2018-04-19T23:10:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S C C C 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 0.256056 -0.901967 -0.901923 0.366487 0.366533 0.597099 0.597082 -0.389407 -0.389416 -0.244005 -0.243986 -0.444731 -0.444817 -0.346089 -0.346065 -0.230965 -0.230962 -0.238310 -0.238298 -0.251184 -0.251183 0.289320 0.289323 0.256798 0.256805 0.233055 0.233054 0.239179 0.239185 0.246785 0.246811 0.229159 0.229160 0.228419 0.228422 0.232289 0.232288 0.00000 -9.91811 -9.91810 -9.91187 -9.91159 -9.91092 -9.91092 -9.90731 -9.90731 -9.90688 -9.90687 -9.90661 -9.90660 -9.90632 -9.90632 -9.90419 -9.90419 -7.67028 -5.69389 -5.68932 -5.67894 -0.80511 -0.78045 -0.77540 -0.74039 -0.71857 -0.67855 -0.67733 -0.67398 -0.67373 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0.44616 0.45386 0.45955 0.48118 0.48634 0.49538 0.49692 0.50602 0.50958 0.52681 0.54023 0.54287 0.55313 0.57257 0.58027 0.60164 0.60871 0.61353 0.61902 0.62392 0.63437 0.63497 0.64574 0.64763 0.66151 0.66968 0.69230 0.70344 0.70599 0.71602 0.74620 0.75782 0.76930 0.77726 0.83409 0.86304 0.87957 0.89175 0.90279 0.91535 0.91628 0.92293 0.92754 0.93186 0.94316 0.96930 0.97181 0.98833 1.00409 1.01514 1.02809 1.04419 1.06410 1.08023 1.09118 1.11594 1.12047 1.14056 1.17565 1.19804 1.20420 1.21919 1.24469 1.25019 1.31260 1.33788 1.34867 1.37374 1.39545 1.47929 1.49785 1.50800 5.17780 5.19086 5.29857 7.44209 22.27427 22.33729 22.39005 22.52424 22.53892 22.55427 22.55619 22.56776 22.58317 22.63302 22.63855 22.66347 22.67263 22.68429 22.68483 22.71538 22.71700 22.77497 22.77848 22.79392 191.68407 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 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17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 0.74109 1.22728 0.97867 1.00767 1.07636 0.88273 1.79402 1.79444 1.80538 0.21234 0.21232 0.21015 0.63316 0.63870 0.78463 0.51695 0.54083 0.76061 1.17436 0.81391 0.70102 0.94053 0.85712 0.82306 0.92377 0.13373 0.12219 0.36169 1.17436 0.81391 0.70098 0.94087 0.85684 0.82203 0.92509 0.13405 0.12251 0.36175 1.17439 0.81379 0.75335 0.40957 0.87818 0.89648 0.81068 -0.02740 -0.15942 0.08862 1.17439 0.81379 0.75335 0.40957 0.87814 0.89673 0.81048 -0.02753 -0.15890 0.08827 1.17441 0.81396 0.75601 0.37334 0.87808 0.79558 0.90593 -0.18744 0.15445 -0.26669 1.17441 0.81396 0.75605 0.37310 0.87807 0.79438 0.90705 -0.18745 0.15819 -0.27092 1.17437 0.81400 0.75158 0.55698 0.89999 0.91264 0.80498 0.20179 0.01878 0.24148 1.17437 0.81400 0.75158 0.55699 0.89996 0.91261 0.80504 0.20188 0.01891 0.24127 1.17441 0.81414 0.75469 0.53647 0.87671 0.93284 0.79505 0.06684 0.10759 0.18267 1.17441 0.81414 0.75470 0.53643 0.87671 0.93300 0.79490 0.06686 0.10851 0.18179 1.17439 0.81405 0.75185 0.56278 0.91076 0.78385 0.91701 0.08804 0.23201 0.22072 1.17439 0.81405 0.75184 0.56276 0.91055 0.78272 0.91837 0.08789 0.23277 0.22018 1.17439 0.81400 0.75345 0.55268 0.92018 0.78268 0.90811 0.08839 0.22147 0.13291 1.17439 0.81400 0.75343 0.55275 0.92016 0.78141 0.90942 0.08923 0.22156 0.13178 1.17442 0.81415 0.75505 0.52370 0.91346 0.78164 0.90933 0.07621 0.23224 0.04414 1.17442 0.81415 0.75506 0.52368 0.91346 0.78029 0.91065 0.07726 0.23313 0.04218 1.17442 0.81414 0.75575 0.52452 0.90647 0.77777 0.92054 -0.00636 0.21349 0.14607 1.17442 0.81414 0.75575 0.52450 0.90627 0.77646 0.92204 -0.00679 0.21469 0.14531 1.17443 0.81417 0.75550 0.53675 0.92525 0.77747 0.89783 0.14102 0.21221 0.01156 1.17443 0.81417 0.75550 0.53673 0.92506 0.77639 0.89912 0.14075 0.21434 0.00973 0.51138 0.20756 0.51137 0.20756 0.51468 0.23578 0.51469 0.23588 0.51563 0.25496 0.51563 0.25496 0.51608 0.25145 0.51608 0.25149 0.51480 0.24280 0.51482 0.24309 0.51616 0.25728 0.51616 0.25729 0.51601 0.25889 0.51601 0.25891 0.51587 0.25542 0.51587 0.25542 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 C C C 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 0.182678 -0.851382 -0.852390 0.361755 0.361702 0.602367 0.603173 -0.376578 -0.376595 -0.241427 -0.241456 -0.455462 -0.455517 -0.348255 -0.348121 -0.224330 -0.224277 -0.226794 -0.226769 -0.246190 -0.246199 0.281064 0.281075 0.249545 0.249437 0.229407 0.229406 0.232467 0.232436 0.242409 0.242096 0.226560 0.226553 0.225100 0.225082 0.228717 0.228713 0.00000 -8.52092070e-04 7.65275125e-01 -7.28094340e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0022 1.9451 -0.0185 1.9452 -113.1480 -131.3002 -120.0420 -0.0096 -3.2940 0.1019 8.3487 -9.8035 1.4547 -0.0096 -3.2940 0.1019 0.1102 90.9582 0.1189 0.1322 -27.8385 0.2680 -0.2523 1.0340 -0.4573 11.0381 -6743.2577 -1923.5471 -691.0875 0.7548 58.8781 -1.7185 1.8455 -7.2075 3.4957 -1621.4646 -1238.3076 -478.5670 2.5078 -82.9023 0.8733 0 -1168.6587937 6.127E-9 5.593E-5 6.207088,-7.2886442,1.0815562,-0.0071473,-2.448998,0.0757286 C01 [X(C20H16S1)] -0.0008521 0.7652751 -0.0072809 @ 0.000013850 0.000108667 0.000017433 -0.000268270 -0.000137707 -0.000023328 0.000261332 -0.000147719 0.000027938 0.000009537 0.000034743 0.000020412 -0.000010068 0.000029079 -0.000034284 0.000145892 0.000110314 0.000121032 -0.000141439 0.000129500 -0.000139077 -0.000012272 0.000000648 -0.000033041 0.000015507 -0.000002138 0.000038058 0.000052158 -0.000012844 0.000050028 -0.000054163 -0.000012035 -0.000051523 -0.000002229 -0.000022188 -0.000004185 -0.000001460 -0.000027852 0.000003251 -0.000022818 -0.000009764 -0.000051013 0.000019455 -0.000009729 0.000058276 -0.000002732 0.000008604 -0.000033634 0.000007557 0.000008668 0.000038009 0.000031273 -0.000023198 -0.000008222 -0.000031073 -0.000024686 0.000009278 -0.000016716 0.000010110 0.000025844 0.000014190 0.000009177 -0.000027301 0.000062215 -0.000025205 0.000022206 -0.000066680 -0.000029181 -0.000024559 0.000004438 0.000012876 -0.000011466 -0.000004167 0.000014312 0.000013017 0.000002356 0.000001203 -0.000015473 -0.000001758 0.000001465 0.000015771 -0.000010510 -0.000000307 -0.000018583 0.000009679 -0.000000137 0.000018695 0.000000435 0.000002640 0.000007910 -0.000003894 0.000004639 -0.000011440 -0.000002880 -0.000001897 -0.000004130 0.000002930 -0.000001510 0.000004821 0.000001780 0.000005628 0.000008205 -0.000002035 0.000005615 -0.000008267 0.000007972 -0.000004943 0.000010388 -0.000007393 -0.000004850 -0.000011045 272.2789999999998 AuxInfo=1/0/N:20,21,16,18,17,19,10,11,12,14,13,15,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37SCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s4;s5;s8;s9s10;s6;s7;s6;s7;s12;s13;s14;s15;s16s18;s17s19;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000299465 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H16S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.2789999999998 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,10,11,12,14,13,15,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37SCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s4;s5;s8;s9s10;s6;s7;s6;s7;s12;s13;s14;s15;s16s18;s17s19;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5128.inp" -scrdir="/scratch/" chk=000299465-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 000299465 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 12 12 12 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 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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| 0.000275 0.000057 0.044075 0.011693 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.153623e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1616.7659347444 250 580 250 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 272.2789999999998 AuxInfo=1/0/N:20,21,16,18,17,19,10,11,12,14,13,15,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37SCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s4;s5;s8;s9s10;s6;s7;s6;s7;s12;s13;s14;s15;s16s18;s17s19;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.929207 0.000000 1.929165 2.836296 0.000000 2.748752 1.524442 2.516924 0.000000 2.748718 2.516802 1.524421 1.414527 0.000000 2.861830 1.519950 3.992070 2.575122 3.675097 0.000000 2.862428 3.987875 1.520014 3.672761 2.574837 5.309336 0.000000 4.132433 2.575339 3.827843 1.415898 2.450788 3.173937 4.881864 0.000000 4.132380 3.827741 2.575170 2.450782 1.415877 4.884072 3.175413 2.828976 0.000000 5.153622 3.862821 4.351573 2.448549 2.828226 4.514124 5.222444 1.411366 2.449284 0.000000 5.153602 4.351578 3.862706 2.828236 2.448530 5.223433 4.514689 2.449295 1.411355 1.416446 0.000000 3.813694 2.542397 5.228760 3.752873 4.955150 1.417009 6.418756 4.131926 6.167058 5.522993 6.403352 0.000000 3.814080 5.226389 2.542509 4.953966 3.752772 6.422273 1.417000 6.165851 4.132696 6.402768 5.523269 7.555309 0.000000 3.502970 2.562116 4.274977 3.087356 3.943228 1.419421 5.751108 3.554543 4.973772 4.665673 5.276861 2.442167 6.698646 0.000000 3.504312 4.266443 2.562130 3.938088 3.086541 5.744577 1.419430 4.968554 3.557169 5.274279 4.666534 6.687169 2.442159 6.445495 0.000000 4.988285 3.848472 6.398359 4.934704 6.124906 2.461030 7.672679 5.153953 7.275954 6.474936 7.425847 1.414134 8.734811 2.825215 8.043219 0.000000 4.989112 6.394067 3.848572 6.122512 4.934339 7.673724 2.461020 7.273335 5.155163 7.424411 6.475232 8.731273 1.414141 8.052993 2.825184 9.960979 0.000000 4.750738 3.856155 5.640165 4.442926 5.332890 2.456622 7.118518 4.696781 6.289522 5.753915 6.472428 2.819481 8.000669 1.409809 7.838621 2.445370 9.367686 0.000000 4.752296 5.631031 3.856194 5.327439 4.442034 7.111195 2.456640 6.283544 4.699405 6.469240 5.754665 7.987201 2.819496 7.838844 1.409800 9.355985 2.445361 9.225140 0.000000 5.379300 4.364473 6.574426 5.217030 6.285134 2.844633 7.979207 5.393677 7.331533 6.577662 7.458806 2.447874 8.934552 2.450924 8.551366 1.412613 10.249763 1.416509 9.913122 0.000000 5.380650 6.567285 4.364551 6.280952 5.216332 7.975543 2.844643 7.326865 5.395653 7.456218 6.578133 8.925078 2.447892 8.556184 2.450906 10.242925 1.412612 9.918752 1.416505 10.694174 0.000000 2.468888 1.105565 3.501198 2.167454 3.182797 2.147611 4.346538 2.939764 4.413301 4.239024 4.836040 2.595459 5.659292 3.448556 4.280952 4.005913 6.669984 4.600492 5.542992 4.827086 6.624286 0.000000 2.468445 3.505281 1.105551 3.185227 2.167524 4.357419 2.147724 4.415424 2.937727 4.836669 4.237922 5.668952 2.595740 4.297434 3.448566 6.682690 4.006161 5.561130 4.600557 6.640533 4.827247 4.344260 0.000000 4.618467 2.792166 4.693371 2.177310 3.441252 2.997001 5.783187 1.095873 3.924806 2.180779 3.444890 3.633082 7.099469 3.488567 5.802080 4.535330 8.209111 4.413966 7.110239 4.872436 8.217088 2.955074 5.287049 0.000000 4.618434 4.693242 2.791929 3.441260 2.177313 5.786111 3.000550 3.924812 1.095879 3.444871 2.180750 7.101110 3.635076 5.808941 3.495122 8.212638 4.538826 7.118276 4.421082 8.223390 4.878137 5.284153 2.951079 5.020646 0.000000 6.182472 4.748675 5.447059 3.441394 3.923844 5.228327 6.290945 2.176506 3.441522 1.095621 2.181467 6.091643 7.464776 5.335310 6.262345 6.922996 8.446944 6.260857 7.398541 7.000660 8.420626 5.031360 5.910007 2.512353 4.350245 0.000000 6.182445 5.447064 4.748515 3.923856 3.441374 6.292016 5.229655 3.441536 2.176499 2.181469 1.095623 7.465437 6.092366 6.265158 5.337871 8.448584 6.924217 7.402143 6.263666 8.423591 7.002767 5.909324 5.029446 4.350273 2.512311 2.512215 0.000000 3.964557 2.737464 5.468192 4.023595 5.229472 2.177337 6.466435 4.409387 6.461397 5.814216 6.706110 1.097500 7.660638 3.436935 6.520087 2.178953 8.720714 3.916980 7.733368 3.441049 8.756132 2.328645 6.075263 3.881291 7.391988 6.372847 7.772872 0.000000 3.964421 5.468751 2.737612 5.230085 4.023839 6.474466 2.177341 6.462053 4.409253 6.706500 5.814239 7.666165 1.097505 6.536366 3.436941 8.730580 2.178964 7.752725 3.917000 8.772074 3.441068 6.069249 2.329049 7.392811 3.880660 7.773287 6.372663 7.908750 0.000000 3.412208 2.765965 3.708657 2.842113 3.363838 2.176820 5.227613 3.397359 4.253717 4.274123 4.644029 3.434251 6.076959 1.096053 6.068241 3.921257 7.466924 2.177756 7.454948 3.444877 8.071251 3.816266 3.546517 3.637041 4.995906 5.024594 5.577393 4.340566 5.828976 0.000000 3.413784 3.697953 2.765956 3.357150 2.841073 5.217123 2.176852 4.246924 3.400318 4.640723 4.275091 6.061476 3.434264 6.063262 1.096064 7.452394 3.921239 7.448977 2.177730 8.060872 3.444854 3.528189 3.816200 4.987046 3.643920 5.573837 5.027528 5.809495 4.340598 5.809259 0.000000 5.833909 4.720133 7.347706 5.862814 7.092358 3.450856 8.550951 6.020537 8.255127 7.350237 8.367103 2.178604 9.629373 3.921008 8.826430 1.095803 10.806340 3.440543 10.093172 2.179142 11.019586 4.682067 7.686512 5.302157 9.207854 7.730852 9.387123 2.506435 9.667626 5.017044 8.188874 0.000000 5.834581 7.344462 4.720248 7.090612 5.862563 8.553974 3.450845 8.253160 6.021377 8.365979 7.350395 9.628039 2.178608 8.838804 3.920980 10.809190 1.095805 10.108307 3.440534 11.029879 2.179136 7.674777 4.682364 9.205186 5.304632 9.385816 7.731688 9.659558 2.506439 8.205805 5.017028 11.665153 0.000000 5.474099 4.734938 6.149890 5.120309 5.850181 3.447782 7.656523 5.317951 6.665042 6.196740 6.820010 3.915461 8.424129 2.174545 8.497785 3.438407 9.822867 1.095981 9.881715 2.180122 10.484181 5.572801 5.892871 5.119783 7.418378 6.655281 7.661490 5.012960 8.055166 2.506996 8.188063 4.346589 10.493650 0.000000 5.475898 6.139057 4.734962 5.843669 5.119254 7.645933 3.447806 6.657632 5.320909 6.815997 6.197579 8.406386 3.915481 8.494563 2.174550 9.806165 3.438402 9.877485 1.095986 10.473659 2.180120 5.872740 5.572826 7.408274 5.127719 7.656879 6.658651 8.031366 5.012985 8.191145 2.506967 10.472949 4.346582 10.596349 0.000000 6.421901 5.460274 7.618533 6.282034 7.336798 3.940440 9.035611 6.382597 8.341348 7.510046 8.418296 3.442372 9.949360 3.443512 9.638261 2.180390 11.275862 2.183460 10.998091 1.095809 11.756886 5.901077 7.620505 5.809435 9.224063 7.853609 9.346234 4.347748 9.733496 4.349958 9.156465 2.513490 12.026358 2.512680 11.565126 0.000000 6.423388 7.610854 5.460351 7.332281 6.281262 9.031136 3.940449 8.336150 6.384598 8.415329 7.510452 9.938465 3.442386 9.642681 3.443498 11.267538 2.180387 11.003293 2.183461 11.755933 1.095808 7.603310 5.901237 9.216979 5.815315 9.342782 7.855826 9.715676 4.347760 9.166810 4.349935 12.014127 2.513479 11.575621 2.512681 12.819031 0.000000 C20H16S 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 0 272.2789999999998 AuxInfo=1/0/N:20,21,16,18,17,19,10,11,12,14,13,15,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37SCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s4;s5;s8;s9s10;s6;s7;s6;s7;s12;s13;s14;s15;s16s18;s17s19;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5556726 0.1710109 0.1466251 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= 66918 LenC2= 11548 LenP2D= 36834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.61D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 238 238 238 238 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1168.37557846832 -1168.46553485764 -0.089956389327 -1168.63656987863 -0.171035020990 -1168.64143785422 -0.004867975589 -1168.65698592785 -0.015548073629 -1168.65895620765 -0.001970279801 -1168.65901152342 -0.000055315768 -1168.65902256995 -0.000011046532 -1168.65879221991 0.000230350046 -1168.65879281166 -0.000000591749 -1168.65879276127 0.000000050386 -1168.65879311614 -0.000000354871 -1168.65879312606 -0.000000009919 -1168.65879312625 -0.000000000189 -1168.65879312633 -0.000000000084 -1168.65879312632 0.000000000010 -1168.65879313 16 1.163377722642e+03 -5.967789387057e+03 2.018986936545e+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=500128545. 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= 1.32D-14 1.00D-09 XBig12= 6.01D+02 9.91D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 9.70D+01 1.56D+00. 111 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 3.47D-01 6.37D-02. 111 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 9.38D-05 1.07D-03. 88 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 3.85D-08 2.54D-05. 15 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 4.41D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.36D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 550 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.781 -0.005 186.017 -12.861 -0.080 177.402 547.597 0.012 336.030 -49.443 -0.216 386.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3513.400S 2018-04-19T23:25:07.000+02:00 -88.06981 -9.94195 -9.94194 -9.92351 -9.92321 -9.91811 -9.91810 -9.91187 -9.91159 -9.91092 -9.91091 -9.90732 -9.90731 -9.90688 -9.90687 -9.90661 -9.90660 -9.90632 -9.90632 -9.90419 -9.90419 -7.67028 -5.69389 -5.68933 -5.67895 -0.80511 -0.78045 -0.77540 -0.74039 -0.71857 -0.67855 -0.67733 -0.67398 -0.67373 -0.65105 -0.62612 -0.56677 -0.55187 -0.54947 -0.54544 -0.54029 -0.51493 -0.51339 -0.46856 -0.46202 -0.44641 -0.42350 -0.41347 -0.41295 -0.41251 -0.40125 -0.39580 -0.38322 -0.37970 -0.37384 -0.37211 -0.37199 -0.36101 -0.34750 -0.32893 -0.32719 -0.31835 -0.31453 -0.30619 -0.30367 -0.30293 -0.29666 -0.29558 -0.27557 -0.23438 -0.23218 -0.22684 -0.22598 -0.21865 -0.21399 -0.18174 -0.05401 -0.04821 -0.04545 -0.04315 -0.03627 -0.03350 0.00422 0.03776 0.07669 0.09147 0.09805 0.10026 0.10174 0.10428 0.11163 0.12262 0.12723 0.13116 0.13246 0.13607 0.13922 0.14030 0.14355 0.14427 0.15221 0.16860 0.17456 0.18729 0.19582 0.20004 0.20231 0.20850 0.21560 0.22704 0.23135 0.23817 0.23851 0.25340 0.26413 0.26678 0.26981 0.27310 0.27681 0.28873 0.29017 0.29194 0.30199 0.30977 0.31366 0.32762 0.32789 0.34042 0.34182 0.34288 0.34314 0.35269 0.35402 0.35823 0.36267 0.36302 0.36706 0.36887 0.37971 0.38063 0.38463 0.39309 0.39768 0.39986 0.40690 0.41026 0.41295 0.41718 0.42419 0.42590 0.42863 0.43606 0.44387 0.44616 0.45386 0.45956 0.48118 0.48634 0.49538 0.49692 0.50602 0.50958 0.52681 0.54023 0.54287 0.55313 0.57257 0.58027 0.60164 0.60871 0.61353 0.61902 0.62392 0.63437 0.63497 0.64574 0.64763 0.66151 0.66968 0.69230 0.70344 0.70599 0.71602 0.74620 0.75782 0.76930 0.77726 0.83409 0.86304 0.87957 0.89176 0.90279 0.91536 0.91628 0.92293 0.92754 0.93187 0.94316 0.96930 0.97181 0.98833 1.00409 1.01514 1.02809 1.04418 1.06410 1.08024 1.09118 1.11594 1.12047 1.14056 1.17565 1.19804 1.20420 1.21919 1.24469 1.25019 1.31260 1.33788 1.34867 1.37373 1.39545 1.47930 1.49785 1.50800 5.17779 5.19086 5.29857 7.44209 22.27427 22.33729 22.39005 22.52424 22.53892 22.55427 22.55619 22.56776 22.58317 22.63302 22.63855 22.66347 22.67263 22.68428 22.68483 22.71538 22.71700 22.77497 22.77848 22.79392 191.68406 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 C C C 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 0.182679 -0.851384 -0.852389 0.361772 0.361726 0.602343 0.603174 -0.376594 -0.376599 -0.241429 -0.241456 -0.455458 -0.455519 -0.348248 -0.348128 -0.224327 -0.224279 -0.226794 -0.226767 -0.246189 -0.246199 0.281065 0.281073 0.249546 0.249434 0.229408 0.229406 0.232465 0.232435 0.242409 0.242100 0.226559 0.226554 0.225100 0.225082 0.228718 0.228712 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 C C C C C C C C C C C C C C C C C C C C 0.182679 -0.570319 -0.571316 0.361772 0.361726 0.602343 0.603174 -0.127048 -0.127165 -0.012021 -0.012051 -0.222993 -0.223084 -0.105839 -0.106028 0.002232 0.002275 -0.001694 -0.001686 -0.017471 -0.017487 0.00000 8.29806922e-04 7.65297497e-01 3.98775089e-03 3.22781010e+02 -4.96815760e-03 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