Gaussian 09 GINC-KIMIK2031 CBGUSER 000286923 EM64L-G09RevD.01 15-Apr-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 306.22919999999976 0 1 AuxInfo=1/0/N:11,12,22,21,17,14,16,20,19,10,8,9,13,18,15,7,5,6,3,4,2,1/E:(1,2)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:37SOO1O1O1O1NCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;;s8;s9;s8;s8;s2s10;s9;s1;s13;s14s16;s7s15;s15;s18;s19;s20s21;s8;s10;s11;s11;s11;s12;s12;s12;s14;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12319.inp" -scrdir="/scratch/" chk=000286923.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 000286923 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 16 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 5 6 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 2 3 4 15 13 7 7 18 9 11 12 23 10 14 13 24 25 26 27 28 29 30 16 17 31 18 19 17 32 33 20 21 34 22 35 22 36 37 1.697 1.4314 1.4389 1.7546 1.3877 1.2169 1.2173 1.4965 1.5183 1.5332 1.5334 1.1211 1.4015 1.4052 1.3968 1.0952 1.0979 1.0947 1.0957 1.0958 1.0947 1.0975 1.4012 1.3985 1.0877 1.4003 1.3944 1.3962 1.0858 1.0898 1.3961 1.4048 1.1012 1.4027 1.0965 1.394 1.0923 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 5 5 6 9 9 9 11 11 12 8 8 10 9 9 13 8 8 8 25 25 26 8 8 8 28 28 29 2 2 10 9 9 17 1 1 18 13 13 17 14 14 16 7 7 15 15 15 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 2 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 22 22 22 3 4 15 4 15 15 13 6 18 18 11 12 23 12 23 23 10 14 14 13 24 24 25 26 27 26 27 27 28 29 30 29 30 30 10 16 16 17 31 31 18 19 19 17 32 32 16 33 33 15 20 20 21 34 34 22 35 35 22 36 36 21 37 37 112.3407 105.1274 97.9321 119.3561 112.2573 107.4887 120.4971 126.2763 117.6231 116.1004 110.3076 110.182 108.9791 111.4588 107.901 107.9221 120.5988 119.8255 119.5754 118.4406 120.8201 120.7338 111.7757 111.2355 111.3417 107.3062 107.0743 107.8837 111.3284 111.2192 111.7278 107.9003 107.1138 107.333 121.3212 115.5742 123.0053 120.6485 119.908 119.4435 124.129 117.1926 118.6759 117.6111 120.3448 122.0436 120.7173 119.7722 119.51 120.0182 118.3045 121.6746 120.4048 120.1216 119.4734 119.0109 120.1775 120.8116 120.206 119.5441 120.2499 120.0236 119.5709 120.4054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 15 2 2 3 3 4 4 1 1 5 5 6 6 11 11 12 12 23 23 9 9 9 12 12 12 23 23 23 9 9 9 11 11 11 23 23 23 8 8 14 14 8 8 10 10 9 9 24 24 2 2 10 10 9 9 31 31 1 1 19 19 1 1 18 18 13 13 32 32 7 7 15 15 15 15 34 34 18 18 35 35 19 19 36 36 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 15 15 15 15 15 15 13 13 18 18 18 18 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 13 13 13 18 19 18 19 18 19 10 16 15 20 15 20 10 14 10 14 10 14 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 24 13 24 17 31 17 31 2 16 2 16 17 32 17 32 16 33 16 33 7 20 7 20 21 34 21 34 14 33 14 33 22 35 22 35 22 36 22 36 21 37 21 37 20 37 20 37 47.7707 -83.5399 165.8517 -66.44 114.1355 51.705 -127.7194 -175.1125 5.4631 -50.9295 132.589 -174.9348 5.6562 5.2535 -174.1555 60.6706 -119.523 -62.8076 116.9988 178.9556 -1.2379 -63.3015 176.7709 56.4036 59.432 -60.4955 179.1372 177.7545 57.8269 -62.5403 -56.1865 -176.5547 63.5272 -178.9921 60.6398 -59.2783 62.6981 -57.6701 -177.5882 -179.93 0.9189 0.263 -178.888 -179.7459 0.1867 0.0626 179.9951 -176.4674 -0.2524 2.6844 178.8995 176.3248 -3.4164 -0.0909 -179.8322 -0.4184 179.8298 179.6487 -0.1031 1.9707 -178.6407 -178.6128 0.7758 178.8312 -1.3502 -0.6258 179.1929 0.425 -179.8225 -179.8384 -0.086 179.0033 -0.9316 -0.3954 179.6697 0.1103 -179.9667 -179.7095 0.2134 -0.1392 -179.988 179.7953 -0.0536 0.2793 -179.8731 -179.6431 0.2044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 222 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= 13861 NPrTT= 70631 LenC2= 11985 LenP2D= 37361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.24D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00324 0.00327 0.00495 0.00959 0.01104 0.01381 0.01479 0.01677 0.01710 0.02037 0.02056 0.02067 0.02075 0.02085 0.02092 0.02095 0.02103 0.02106 0.02118 0.02120 0.02130 0.02139 0.02187 0.03131 0.03815 0.04845 0.04928 0.05451 0.05476 0.05556 0.05565 0.05706 0.09008 0.11058 0.12926 0.14324 0.15225 0.15876 0.15986 0.15997 0.16000 0.16000 0.16002 0.16003 0.16005 0.16010 0.16015 0.16023 0.16083 0.16166 0.16537 0.16800 0.17542 0.18291 0.21025 0.22021 0.22178 0.22787 0.23443 0.23568 0.24528 0.24921 0.25093 0.25534 0.26975 0.29137 0.29181 0.29743 0.30577 0.31456 0.31887 0.33620 0.33918 0.33974 0.34013 0.34157 0.34195 0.34275 0.34345 0.34523 0.34548 0.34818 0.34890 0.35101 0.35340 0.36894 0.40134 0.41251 0.41883 0.42909 0.44143 0.44731 0.45335 0.45538 0.46010 0.46205 0.46714 0.47139 0.47699 0.51888 0.54431 0.93285 0.97175 1.07254 RFO step: Lambda=-6.74602061D-08. 1 2 0.00155325 0.00000091 0.00000060 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.88049 3.06862 3.07823 3.66686 2.60576 2.43770 2.42980 2.81268 2.89251 2.93480 2.93218 2.09548 2.67002 2.68723 2.69278 2.06783 2.08890 2.08947 2.08774 2.08819 2.08931 2.08930 2.69899 2.68187 2.07321 2.66933 2.65517 2.65505 2.06820 2.06985 2.67257 2.67172 2.07039 2.66184 2.06628 2.66911 2.06823 2.06793 2.00770 1.88101 1.69835 2.04208 1.97771 1.81779 2.01789 2.17127 2.05729 2.05460 1.93784 1.94974 1.87730 1.93450 1.88087 1.88039 2.11168 2.10822 2.06318 2.10080 2.12410 2.05828 1.93726 1.92683 1.94327 1.88387 1.87947 1.89113 1.94414 1.92576 1.93864 1.88999 1.88396 1.87921 2.09624 2.07726 2.10887 2.12278 2.07669 2.08367 2.22150 1.95882 2.10266 2.07219 2.07653 2.13425 2.09779 2.09077 2.09459 2.15466 2.03754 2.09085 2.08815 2.07279 2.12224 2.09231 2.06076 2.13010 2.09687 2.08437 2.10194 2.09547 2.08860 2.09911 0.68193 -1.63109 2.77666 -1.24873 1.91506 0.86869 -2.25070 3.10637 -0.01302 -1.46933 1.71531 -3.01641 0.14251 0.13310 -2.99116 1.12235 -2.00348 -1.04683 2.11053 -3.10690 0.05046 -1.08939 3.10553 1.00421 1.08842 -0.99985 -3.10117 -3.14116 1.05376 -1.04756 -0.99016 -3.08989 1.11065 3.12197 1.02224 -1.06040 1.06806 -1.03167 -3.11431 -3.13416 0.00393 -0.00793 3.13015 3.11984 -0.01210 -0.00642 -3.13835 -3.06363 0.03411 0.08134 -3.10410 3.05297 -0.06713 -0.04525 3.11784 -0.00531 -3.13828 3.12659 -0.00639 0.05380 -3.10563 -3.11163 0.01212 3.11544 -0.02186 -0.00566 3.14022 0.03074 -3.11949 -3.13310 -0.00014 3.11442 -0.02203 -0.01051 3.13623 -0.00240 3.14058 3.13478 -0.00542 0.00253 -3.13592 3.13877 0.00032 0.00395 -3.14081 -3.13904 -0.00061 -0.00002 -0.00012 0.00009 0.00001 0.00002 -0.00003 -0.00009 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00008 0.00003 -0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00009 0.00003 0.00005 -0.00001 0.00003 -0.00002 -0.00001 0.00005 -0.00005 0.00005 0.00000 -0.00005 -0.00088 -0.00073 -0.00092 -0.00062 -0.00036 -0.00048 -0.00023 -0.00046 -0.00020 -0.00016 -0.00015 0.00061 0.00084 0.00071 0.00093 -0.00045 -0.00046 -0.00044 -0.00045 -0.00041 -0.00042 0.00010 0.00007 0.00008 0.00006 0.00003 0.00003 0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00006 0.00009 0.00007 0.00010 0.00003 0.00005 0.00002 0.00004 -0.00010 -0.00011 -0.00014 -0.00014 0.00006 -0.00003 0.00007 -0.00002 -0.00006 -0.00009 -0.00008 -0.00011 0.00055 0.00032 0.00028 0.00005 -0.00028 -0.00016 -0.00004 0.00008 0.00001 0.00004 0.00011 0.00014 -0.00023 -0.00024 -0.00001 -0.00002 0.00000 0.00001 -0.00012 -0.00011 -0.00003 -0.00002 -0.00002 -0.00001 0.00004 0.00003 0.00003 0.00002 3.88027 3.06834 3.07833 3.66689 2.60591 2.43768 2.42966 2.81250 2.89251 2.93478 2.93220 2.09548 2.67003 2.68726 2.69276 2.06780 2.08890 2.08947 2.08775 2.08819 2.08931 2.08930 2.69895 2.68184 2.07321 2.66934 2.65514 2.65510 2.06820 2.06985 2.67263 2.67175 2.07038 2.66184 2.06627 2.66911 2.06824 2.06793 2.00759 1.88064 1.69907 2.04229 1.97735 1.81780 2.01765 2.17129 2.05724 2.05462 1.93789 1.94968 1.87734 1.93450 1.88087 1.88037 2.11170 2.10819 2.06319 2.10075 2.12406 2.05837 1.93730 1.92685 1.94327 1.88386 1.87943 1.89112 1.94413 1.92579 1.93863 1.88998 1.88396 1.87921 2.09627 2.07717 2.10892 2.12280 2.07665 2.08370 2.22128 1.95889 2.10281 2.07219 2.07651 2.13428 2.09775 2.09079 2.09460 2.15469 2.03762 2.09074 2.08807 2.07282 2.12229 2.09230 2.06079 2.13008 2.09686 2.08442 2.10190 2.09552 2.08860 2.09906 0.68105 -1.63181 2.77574 -1.24935 1.91470 0.86821 -2.25093 3.10591 -0.01323 -1.46949 1.71516 -3.01580 0.14335 0.13380 -2.99023 1.12191 -2.00394 -1.04727 2.11007 -3.10730 0.05004 -1.08929 3.10560 1.00428 1.08847 -0.99982 -3.10113 -3.14112 1.05377 -1.04754 -0.99015 -3.08989 1.11065 3.12196 1.02222 -1.06043 1.06807 -1.03167 -3.11432 -3.13410 0.00402 -0.00786 3.13026 3.11987 -0.01204 -0.00640 -3.13831 -3.06374 0.03400 0.08120 -3.10425 3.05303 -0.06716 -0.04518 3.11782 -0.00537 -3.13837 3.12650 -0.00650 0.05435 -3.10531 -3.11136 0.01217 3.11516 -0.02203 -0.00569 3.14030 0.03075 -3.11945 -3.13299 -0.00001 3.11419 -0.02227 -0.01052 3.13621 -0.00240 3.14059 3.13466 -0.00553 0.00250 -3.13594 3.13875 0.00031 0.00399 -3.14078 -3.13902 -0.00060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000017 0.005760 0.001553 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.926418e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 5 6 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 2 3 4 15 13 7 7 18 9 11 12 23 10 14 13 24 25 26 27 28 29 30 16 17 31 18 19 17 32 33 20 21 34 22 35 22 36 37 2.0535 1.6238 1.6289 1.9404 1.3789 1.29 1.2858 1.4884 1.5306 1.553 1.5516 1.1089 1.4129 1.422 1.425 1.0942 1.1054 1.1057 1.1048 1.105 1.1056 1.1056 1.4282 1.4192 1.0971 1.4125 1.4051 1.405 1.0944 1.0953 1.4143 1.4138 1.0956 1.4086 1.0934 1.4124 1.0945 1.0943 -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 = -0.0001|-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 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 2 2 2 3 3 4 1 5 5 6 9 9 9 11 11 12 8 8 10 9 9 13 8 8 8 25 25 26 8 8 8 28 28 29 2 2 10 9 9 17 1 1 18 13 13 17 14 14 16 7 7 15 15 15 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 2 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 22 22 22 3 4 15 4 15 15 13 6 18 18 11 12 23 12 23 23 10 14 14 13 24 24 25 26 27 26 27 27 28 29 30 29 30 30 10 16 16 17 31 31 18 19 19 17 32 32 16 33 33 15 20 20 21 34 34 22 35 35 22 36 36 21 37 37 115.0328 107.7741 97.3084 117.0027 113.3147 104.1514 115.6165 124.4045 117.8738 117.72 111.0299 111.7119 107.5616 110.8384 107.766 107.7381 120.9906 120.7922 118.2113 120.3669 121.7019 117.9309 110.9965 110.3992 111.3413 107.9376 107.6858 108.3537 111.391 110.3379 111.0758 108.2883 107.9431 107.671 120.1056 119.0185 120.8291 121.6265 118.9857 119.3855 127.2827 112.2319 120.4733 118.728 118.9763 122.2837 120.1945 119.7922 120.0115 123.4532 116.7425 119.797 119.6424 118.7619 121.5953 119.8805 118.0731 122.0458 120.1418 119.4256 120.4326 120.0616 119.668 120.2702 -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 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 3 4 15 2 2 3 3 4 4 1 1 5 5 6 6 11 11 12 12 23 23 9 9 9 12 12 12 23 23 23 9 9 9 11 11 11 23 23 23 8 8 14 14 8 8 10 10 9 9 24 24 2 2 10 10 9 9 31 31 1 1 19 19 1 1 18 18 13 13 32 32 7 7 15 15 15 15 34 34 18 18 35 35 19 19 36 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 2 2 2 15 15 15 15 15 15 13 13 18 18 18 18 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 13 13 13 18 19 18 19 18 19 10 16 15 20 15 20 10 14 10 14 10 14 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 24 13 24 17 31 17 31 2 16 2 16 17 32 17 32 16 33 16 33 7 20 7 20 21 34 21 34 14 33 14 33 22 35 22 35 22 36 22 36 21 37 21 37 20 37 20 39.0719 -93.4543 159.0907 -71.5469 109.725 49.7724 -128.9557 177.9821 -0.746 -84.1867 98.2802 -172.8277 8.1654 7.626 -171.3809 64.3062 -114.7907 -59.9789 120.9243 -178.012 2.8911 -62.4177 177.9335 57.5369 62.3617 -57.2872 -177.6838 -179.9751 60.3761 -60.0205 -56.7319 -177.0378 63.6356 178.8758 58.5699 -60.7567 61.1956 -59.1103 -178.4369 -179.5741 0.225 -0.4544 179.3446 178.7538 -0.693 -0.3677 -179.8144 -175.5332 1.9546 4.6603 -177.8519 174.9222 -3.8462 -2.5925 178.6391 -0.3044 -179.8105 179.1402 -0.3658 3.0826 -177.9394 -178.2835 0.6945 178.5017 -1.2528 -0.3241 179.9214 1.7612 -178.7338 -179.5132 -0.0082 178.4432 -1.2621 -0.602 179.6927 -0.1373 179.9422 179.6099 -0.3105 0.1448 -179.6751 179.838 0.0181 0.2263 -179.9549 -179.854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.22919999999976 AuxInfo=1/0/N:11,12,22,21,17,14,16,20,19,10,8,9,13,18,15,7,5,6,3,4,2,1/E:(1,2)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:37SOO1O1O1O1NCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;;s8;s9;s8;s8;s2s10;s9;s1;s13;s14s16;s7s15;s15;s18;s19;s20s21;s8;s10;s11;s11;s11;s12;s12;s12;s14;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.696959 0.000000 1.431379 2.602902 0.000000 1.438874 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3.796497 2.419082 4.419071 4.082697 7.071337 4.944279 5.933735 4.401836 2.871494 2.481205 5.155946 5.200131 1.428244 2.448213 5.277335 0.000000 5.006365 3.690257 5.322226 5.320513 8.011083 5.843312 6.951893 3.881684 2.480470 2.834377 4.797855 4.858248 2.437809 1.419184 6.572234 1.404994 0.000000 3.013495 3.648220 3.625904 4.184474 2.382164 2.376766 1.488407 7.261752 6.523500 5.129344 7.169613 7.205752 4.823285 7.448612 1.412548 6.043666 7.251183 0.000000 2.793298 3.885727 4.006956 2.883859 4.826432 4.269474 3.832939 8.489933 7.412712 6.045108 8.476646 8.745919 5.195712 7.961255 1.405056 5.978973 7.346662 2.445918 0.000000 4.301862 4.886112 4.962568 5.240799 2.735994 3.625943 2.471822 8.548940 7.850009 6.457235 8.476332 8.352431 6.123861 8.777894 2.445581 7.303075 8.546048 1.414261 2.827976 0.000000 4.147988 5.060490 5.246742 4.272998 5.007080 5.068512 4.307313 9.610329 8.599075 7.201839 9.604679 9.707976 6.416502 9.212675 2.436806 7.244929 8.622772 2.820694 1.413814 2.443831 0.000000 4.748455 5.476716 5.638799 5.274548 4.143972 4.811100 3.776841 9.635685 8.790276 7.377970 9.603392 9.532815 6.813107 9.575705 2.817975 7.827776 9.158098 2.443185 2.449348 1.408585 1.412432 0.000000 6.908620 5.839186 6.401070 7.923662 7.930660 6.097136 7.333456 1.108881 2.144006 3.444775 2.166210 2.164629 4.606070 2.599036 8.238843 4.845172 4.017110 8.329810 9.450335 9.626104 10.606864 10.684784 0.000000 3.575260 2.640316 3.374376 4.977164 4.386697 2.334956 3.569842 2.802116 2.195137 1.094248 3.079960 3.019395 2.165323 3.441876 4.493707 3.454639 3.927653 4.477627 5.786916 5.778251 6.838908 6.834748 3.856218 0.000000 5.216115 4.920743 4.225495 6.542934 5.600744 3.896626 5.085206 2.205459 2.825380 2.913308 1.105398 2.834586 4.202897 4.082963 6.316390 5.141003 5.085088 6.214791 7.652067 7.497618 8.723795 8.655347 3.097131 2.499478 0.000000 6.932084 6.461455 5.937686 8.173151 7.137164 5.604828 6.761226 2.198079 3.501896 4.180554 1.105698 2.784722 5.535018 4.508219 8.089029 6.223074 5.785253 7.957624 9.420655 9.208674 10.496437 10.400805 2.508184 3.994572 1.788107 0.000000 5.888333 5.598703 4.879660 6.901652 7.253863 5.336118 6.584800 2.209360 2.791719 3.472508 1.104786 3.525508 4.580309 3.530153 7.356129 5.063312 4.620675 7.530578 8.578194 8.889839 9.791163 9.927769 2.519509 3.604012 1.784507 1.792321 0.000000 6.955127 5.467717 6.808399 8.178072 6.857756 5.465677 6.485855 2.208935 2.798336 3.419595 3.526654 1.105021 4.553704 3.620763 7.778828 5.127224 4.719632 7.569994 9.010420 8.666352 9.944105 9.789955 2.526374 3.498880 3.852273 3.802941 4.386490 0.000000 7.505775 6.411406 6.977792 8.850143 6.933645 5.702814 6.732267 2.196007 3.507457 4.167006 2.793586 1.105614 5.533281 4.545439 8.339693 6.258620 5.830102 8.005147 9.675564 9.110203 10.603877 10.350061 2.497175 3.958355 3.178456 2.565232 3.803080 1.791705 0.000000 5.984926 4.862590 5.632407 7.407588 5.304037 4.024661 5.027246 2.205393 2.848006 2.902662 2.822485 1.105607 4.215903 4.149182 6.642337 5.208337 5.164080 6.267209 7.974917 7.359919 8.854955 8.584377 3.096577 2.433533 2.651960 3.144188 3.847635 1.787791 1.785177 0.000000 6.510219 5.279500 6.375957 7.104158 8.732611 6.632940 7.863506 2.760225 2.176645 3.425434 3.821084 3.895024 3.902706 1.097097 8.068135 3.436219 2.178457 8.507950 9.049386 9.839941 10.307591 10.662816 2.325461 4.353298 4.539382 4.541232 3.666985 3.799840 4.593086 4.617269 0.000000 3.842355 2.640040 4.753987 3.722935 7.512263 5.478046 6.319452 5.495804 3.965438 3.462008 6.206937 6.257859 2.179957 3.455206 5.234300 1.094446 2.194178 6.172535 5.686140 7.345495 6.936968 7.676383 5.923558 4.337626 6.136043 7.286139 6.061542 6.136934 7.328576 6.211708 4.359577 0.000000 5.832420 4.583005 6.209434 5.901780 9.068650 6.903943 7.986510 4.748544 3.465637 3.929548 5.678949 5.754862 3.436490 2.181393 7.426784 2.170983 1.095315 8.197537 8.077795 9.468639 9.360785 9.990632 4.685041 5.022949 6.065729 6.617964 5.397574 5.527860 6.675561 6.159450 2.501739 2.537504 0.000000 2.794451 3.979327 4.101346 2.255195 5.795636 4.930186 4.709854 8.693117 7.503707 6.209523 8.701403 9.110236 5.195524 7.875235 2.157765 5.743902 7.111895 3.429006 1.095605 3.923345 2.195972 3.452045 9.583532 6.127699 7.960152 9.700065 8.678722 9.351865 10.078851 8.437833 8.943557 5.296904 7.731585 0.000000 5.168353 5.592890 5.650439 6.243899 2.340515 3.897258 2.624128 8.781355 8.241805 6.893386 8.687706 8.415471 6.743348 9.275475 3.423378 8.000979 9.174969 2.156659 3.920898 1.093429 3.448081 2.194114 9.875296 6.099621 7.682027 9.318762 9.205824 8.741708 9.082028 7.365757 10.305988 8.140017 10.141153 5.015997 0.000000 4.959019 5.882165 6.111206 4.771416 6.074823 6.142613 5.401662 10.579802 9.503367 8.123520 10.597640 10.718308 7.233343 10.022132 3.425176 7.928343 9.325135 3.915127 2.171898 3.437935 1.094462 2.181475 11.550676 7.833758 9.740437 11.513909 10.735878 10.919064 11.637303 9.890787 11.114688 7.495371 9.984359 2.525606 4.361123 0.000000 5.841577 6.513584 6.705813 6.310449 4.777710 5.762499 4.640881 10.621811 9.811183 8.401420 10.596633 10.435128 7.854106 10.612345 3.912272 8.861897 10.195291 3.433329 3.442279 2.169682 2.179606 1.094299 11.679000 7.828129 9.632014 11.359233 10.958375 10.668620 11.223436 9.456790 11.697790 8.686473 11.019707 4.362043 2.530518 2.518416 0.000000 0.4483158 0.1595601 0.1318898 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= 248 248 248 248 248 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 13861 NPrTT= 70631 LenC2= 11753 LenP2D= 36311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.72D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 247 249 249 249 249 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1406.98218063520 -1407.16874305978 -0.186562424585 -1407.23406552296 -0.065322463178 -1405.53633509681 1.697730426145 -1407.61363892095 -2.077303824133 -1406.30211453596 1.311524384984 -1407.65449434623 -1.352379810271 -1407.63718484454 0.017309501689 -1407.80785582160 -0.170670977061 -1407.81991985417 -0.012064032570 -1407.82173157799 -0.001811723819 -1407.82205065610 -0.000319078105 -1407.82210481761 -0.000054161508 -1407.82212082716 -0.000016009556 -1407.82212704940 -0.000006222233 -1407.82208042831 0.000046621088 -1407.82207986831 0.000000559995 -1407.82208075094 -0.000000882631 -1407.82208071506 0.000000035887 -1407.82208097336 -0.000000258302 -1407.82208099332 -0.000000019961 -1407.82208099423 -0.000000000914 -1407.82208099434 -0.000000000107 -1407.82208099441 -0.000000000069 -1407.82208099430 0.000000000112 -1407.82208099 25 1.404670132522e+03 -7.380186616642e+03 2.529770026616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.93815573e+00 4.30796533e-01 4.75529385e-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 16 8 8 8 8 8 7 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 0.050044313 0.105143500 0.003676541 0.005852783 0.049819750 0.018749237 -0.082532223 -0.101609822 -0.156573192 -0.000297329 -0.099670683 0.166642675 0.034045949 0.048414259 -0.077242564 -0.081132350 -0.005198231 0.004061137 0.049165620 -0.021466798 0.043977183 -0.006504628 0.002113710 0.002000259 -0.012870087 -0.000358473 -0.001819123 0.000388045 -0.003036965 -0.008883619 -0.000549852 -0.005453399 -0.000827456 0.000319057 0.002432976 -0.004832315 -0.008722300 0.004050437 0.001696125 -0.003933905 0.000531362 -0.000178486 0.042696988 0.018544035 -0.008885325 0.000501578 -0.000387257 0.002118612 -0.003409392 0.006758611 0.009455624 0.000666669 0.001758137 -0.003666454 0.001219720 -0.009795203 0.015655046 0.005644924 0.005327924 -0.007579324 0.002875477 -0.006018598 0.008564202 0.008740568 0.005448443 -0.005918050 0.007606010 -0.001163092 0.000003177 -0.001001111 0.001914275 0.002434477 0.004891227 -0.000614011 -0.001281828 -0.004943213 -0.001651729 -0.005619192 -0.001932610 -0.002387646 0.005441472 -0.000481259 0.006202865 0.000847477 -0.005002568 -0.002278474 -0.005262551 0.005002860 -0.002126533 -0.000673469 -0.005663924 0.000631249 -0.000812477 0.003959499 0.000691511 0.003323071 -0.001423559 0.002170399 0.003325235 -0.001719488 0.002551265 -0.004006730 -0.003290153 -0.001135588 0.001060774 0.000544013 -0.000548571 0.000989121 0.001244652 0.000396364 0.000040706 0.166642675 0.032983462 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1407.92953132483 -1407.93010461053 -0.000573285702 -1407.93009846370 0.000006146835 -1407.93009668605 0.000001777647 -1407.93011055700 -0.000013870949 -1407.93006176167 0.000048795334 -1407.93005789823 0.000003863433 -1407.93006235734 -0.000004459110 -1407.93006219075 0.000000166596 -1407.93006236529 -0.000000174541 -1407.93006239859 -0.000000033305 -1407.93006239933 -0.000000000733 -1407.93006239938 -0.000000000058 -1407.93006239963 -0.000000000251 -1407.93006239960 0.000000000030 -1407.93006239960 0.000000000008 -1407.93006240 16 1.402111864484e+03 -7.175483054607e+03 2.429822222445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.295091 -18.821290 -18.818342 -18.799924 -18.788205 -18.783129 -14.231012 -10.010441 -9.996081 -9.969446 -9.962855 -9.961052 -9.959360 -9.959269 -9.923847 -9.921074 -9.920274 -9.918906 -9.912696 -9.912234 -9.883849 -9.881153 -7.886319 -5.906501 -5.904807 -5.902625 -1.131325 -0.985670 -0.975577 -0.935901 -0.892878 -0.845987 -0.786302 -0.765671 -0.741965 -0.728431 -0.678501 -0.674067 -0.665582 -0.640126 -0.612549 -0.592535 -0.571414 -0.567039 -0.542222 -0.520262 -0.508248 -0.488826 -0.481565 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0.440832 0.449836 0.456706 0.460921 0.467204 0.470326 0.498650 0.511541 0.520146 0.530509 0.537348 0.542429 0.552684 0.563327 0.568427 0.572935 0.589768 0.601873 0.609808 0.621922 0.626990 0.642993 0.647388 0.658724 0.670413 0.672541 0.681598 0.688268 0.707976 0.715135 0.725011 0.742361 0.777801 0.783630 0.809117 0.819465 0.832651 0.838024 0.861681 0.878325 0.884942 0.902948 0.914021 0.923974 0.940984 0.955604 0.956131 0.962991 0.977414 0.997998 1.027300 1.029705 1.056104 1.066693 1.087718 1.095181 1.110451 1.116200 1.129675 1.132942 1.146451 1.187032 1.192550 1.219429 1.232314 1.249262 1.255427 1.336435 1.350609 1.388160 1.415501 1.423384 1.520230 1.540165 1.573879 1.719790 1.789231 5.076241 5.112000 5.151644 7.374954 22.217707 22.297844 22.497329 22.524987 22.535445 22.548047 22.587440 22.610062 22.624032 22.624963 22.648267 22.679562 22.699148 22.726441 22.778080 31.326920 41.389902 41.434118 41.440868 41.531852 41.555427 191.608859 121.097872 29.115779 29.116667 29.117697 29.118597 29.118409 22.046596 15.954388 15.954119 15.955908 15.954100 15.955620 15.954071 15.955682 15.955157 15.954908 15.955525 15.954583 15.952378 15.958855 15.957120 15.957106 18.406798 17.468702 17.474235 17.478236 2.502402 2.607161 2.818452 2.635575 2.880619 1.604391 1.527903 1.819484 1.757817 1.448706 1.912886 1.824329 1.726306 2.366078 1.350052 1.670532 1.579260 1.794812 1.656749 2.003457 1.568083 1.697569 1.734319 1.789802 1.533004 1.731120 1.774574 1.970660 1.316829 1.377970 2.434499 1.446031 1.213034 1.283963 1.145414 1.330068 1.469464 1.290777 1.525932 1.282412 1.213076 1.176588 1.561205 1.315941 1.459269 1.620763 1.892946 1.277725 1.384694 2.297876 1.665833 2.259529 2.313089 2.359241 2.543369 2.265579 1.356288 1.801322 2.638383 2.667841 1.823866 1.953730 2.660429 1.449392 1.844583 2.884518 2.837209 3.190322 2.102592 1.656999 1.454440 1.389059 1.310128 1.257132 1.231635 1.107726 1.395696 1.852225 1.379085 1.212800 1.495843 1.209495 1.760449 1.415580 1.371262 2.024678 1.460657 1.063006 1.074457 1.597284 1.389767 1.714392 1.293819 1.305779 1.181199 1.395252 1.309174 1.942474 1.260387 1.457927 1.464186 1.485799 1.921755 1.440520 1.476249 1.571002 1.541342 1.643005 1.904042 1.908472 1.437711 1.517508 1.835458 1.487782 1.712051 1.697344 1.741556 1.818604 1.651500 2.103074 2.072417 2.208593 2.103714 1.897360 1.878308 2.197919 2.043548 2.277945 2.296681 2.320198 1.914756 2.224311 1.935253 2.236749 2.236801 1.974879 2.120994 2.148812 2.384931 2.024487 1.996226 2.117870 2.930564 2.751469 2.297597 2.264063 2.357932 2.345201 2.635528 2.359796 2.393942 2.403993 2.383753 2.204955 2.572566 2.548937 2.358637 2.363262 2.429805 2.576544 2.587316 2.531299 2.447191 2.646257 2.500935 2.751223 2.790792 2.838711 2.720829 2.946004 2.832288 2.939646 2.865316 3.023202 3.078927 2.958933 2.910782 2.843103 3.063069 3.022426 3.074901 3.028137 2.724671 2.678369 3.028522 2.632675 2.575213 2.912983 2.603803 2.786759 2.830207 2.957337 2.763335 2.612195 2.699970 2.846719 3.715783 3.066797 3.880174 3.188821 3.571534 3.178961 4.710014 4.791436 5.277437 5.360820 13.873114 13.853527 13.831564 29.719651 57.408726 57.409344 57.408229 57.405242 57.410510 57.407812 57.400798 57.395750 57.398612 57.397209 57.394625 57.379479 57.400521 57.383807 57.385096 80.066991 105.856711 105.853197 105.850848 105.839862 105.838091 495.370985 1.402111864484D+03 PT10632.100S 2018-04-16T00:30:53.000+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 O O O O O N 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 1.091109 -0.465269 -0.490615 -0.516418 -0.168947 -0.132621 0.030608 -0.237709 0.596200 -0.474137 -0.707048 -0.705650 0.385115 -0.506392 -0.186252 -0.434176 -0.182006 0.408059 -0.247505 -0.324332 -0.211623 -0.187744 0.202815 0.288043 0.228010 0.213791 0.228680 0.227873 0.214481 0.225577 0.243783 0.259000 0.229668 0.300795 0.294475 0.256660 0.253703 0.00000 -18.78313 -14.23101 -10.01044 -9.99608 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251 252 253 254 255 256 257 258 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.29509 -18.82129 -18.81834 -18.79992 -18.78821 -18.78313 -14.23101 -10.01044 -9.99608 -9.96945 -9.96286 -9.96105 -9.95936 -9.95927 -9.92385 -9.92107 -9.92027 -9.91891 -9.91270 -9.91223 -9.88385 -9.88115 -7.88632 -5.90650 -5.90481 -5.90263 -1.13133 -0.98567 -0.97558 -0.93590 -0.89288 -0.84599 -0.78630 -0.76567 -0.74197 -0.72843 -0.67850 -0.67407 -0.66558 -0.64013 -0.61255 -0.59254 -0.57141 -0.56704 -0.54222 -0.52026 -0.50825 -0.48883 -0.48157 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74116 1.22717 0.98008 1.00306 1.17026 0.60159 1.79651 1.79657 1.79497 0.21014 0.20989 0.20881 0.68170 0.68185 0.67996 0.52024 0.45014 0.28133 1.13270 0.85895 0.97651 0.93065 1.02699 0.92245 1.35748 0.26052 0.39586 0.50667 1.13291 0.85883 0.98813 1.01723 1.12673 0.96087 1.15254 0.43894 0.35354 0.44351 1.13287 0.85887 0.98378 1.01222 1.18957 1.20317 0.86255 0.47703 0.48216 0.30842 1.13277 0.85881 0.99243 0.93194 1.32482 1.03988 0.91937 0.42178 0.36575 0.20879 1.13276 0.85877 0.98995 0.94878 0.92657 1.03404 1.32618 0.18549 0.35983 0.41360 1.15965 0.83047 0.89373 0.64804 0.97057 0.96964 0.97199 0.11138 0.30493 0.11659 1.17432 0.81409 0.72216 0.61316 0.90096 0.86033 0.85755 0.18304 0.04196 0.06519 1.17445 0.81391 0.75968 0.39681 0.91196 0.74960 0.90716 -0.30948 0.19153 -0.19437 1.17438 0.81383 0.75413 0.59517 0.93280 0.74995 0.93008 0.09017 0.21907 0.22761 1.17427 0.81433 0.72611 0.69483 0.92570 0.86042 0.91406 0.22195 0.13278 0.21944 1.17427 0.81433 0.72607 0.69460 0.92049 0.89605 0.88349 0.21700 0.19109 0.17434 1.17445 0.81394 0.77207 0.35031 0.78012 0.80645 0.94596 -0.04049 0.19638 -0.08396 1.17443 0.81401 0.75593 0.58172 0.94114 0.74526 0.90846 0.22023 0.23611 0.08526 1.17448 0.81383 0.74529 0.64480 0.81990 0.81668 0.90951 0.05400 0.19905 0.02476 1.17442 0.81402 0.75696 0.56986 0.92768 0.75441 0.91957 0.07506 0.22826 0.14623 1.17441 0.81413 0.75672 0.51560 0.91896 0.76023 0.92729 -0.02171 0.23843 0.09626 1.17439 0.81389 0.76638 0.38366 0.86505 0.85198 0.85394 -0.14640 0.17027 -0.16336 1.17440 0.81404 0.75894 0.55753 0.89496 0.75302 0.96329 -0.09081 0.20464 0.17974 1.17440 0.81403 0.76030 0.55839 0.88970 0.75264 0.96761 0.04410 0.20689 0.15593 1.17445 0.81411 0.76163 0.54033 0.92249 0.74248 0.92816 0.07983 0.20606 0.04921 1.17442 0.81413 0.75964 0.53601 0.94084 0.75480 0.90773 0.12354 0.21962 -0.03730 0.51787 0.27696 0.50913 0.19725 0.50998 0.25980 0.51082 0.27796 0.51064 0.26342 0.51088 0.26592 0.51074 0.27454 0.51065 0.26663 0.51548 0.24425 0.51003 0.22838 0.51481 0.25235 0.50094 0.18457 0.50400 0.20046 0.51229 0.23330 0.51244 0.23671 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 O O O O O N 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 0.964560 -0.368784 -0.473230 -0.510632 -0.196341 -0.175981 0.023013 -0.232761 0.598734 -0.487178 -0.683895 -0.691715 0.284761 -0.462542 -0.202290 -0.366467 -0.180324 0.430201 -0.209755 -0.323993 -0.218729 -0.193428 0.205163 0.293615 0.230212 0.211216 0.225939 0.223194 0.214719 0.222716 0.240270 0.261595 0.232837 0.314493 0.295543 0.254412 0.250851 0.00000 1.00091237e+00 1.06249962e+00 1.33977066e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5441 2.7006 0.3405 3.7258 -84.6108 -147.9671 -141.2463 -2.1252 1.0130 4.5508 39.9973 -23.3590 -16.6382 -2.1252 1.0130 4.5508 150.8158 185.8295 -60.7717 17.0394 56.4840 -3.0919 -6.4381 78.7688 -44.0001 -11.2608 -6489.5630 -1008.8647 -2488.3554 335.4988 -51.5497 370.0607 90.5174 -91.0675 147.9903 -1549.7946 -1543.4076 -593.5301 21.5178 -30.2825 107.1026 0 -1407.9300624 4.192E-9 2.966E-5 29.7370047,-17.3668775,-12.3701272,-1.580006,0.753151,3.3833807 C01 [X(C15H15N1O5S1)] 1.0009124 1.0624996 0.1339771 @ -0.000091642 -0.000058186 -0.000168598 0.000013458 -0.000014932 0.000044006 0.000054585 0.000094146 0.000047143 0.000018727 0.000003043 0.000092727 -0.000005175 -0.000001471 0.000027081 0.000086033 0.000009865 -0.000023444 -0.000056681 -0.000005162 0.000036506 -0.000008077 -0.000012266 0.000009129 0.000009208 0.000005549 -0.000009346 0.000019747 -0.000004515 -0.000001447 -0.000002781 0.000018139 -0.000004128 0.000001661 0.000008287 0.000000909 -0.000030931 -0.000011113 -0.000022876 -0.000001956 0.000008541 0.000013573 0.000058211 -0.000024522 0.000007313 0.000013137 0.000002699 0.000002783 -0.000015745 -0.000002509 0.000003465 -0.000076495 -0.000012537 -0.000052940 -0.000017342 -0.000008314 0.000016257 0.000028457 0.000004793 -0.000003034 0.000004608 -0.000005078 -0.000003338 -0.000006800 -0.000004650 -0.000000112 0.000000661 0.000002779 -0.000002482 -0.000009056 0.000005722 -0.000000131 -0.000001820 -0.000000452 -0.000001054 0.000000086 0.000003786 -0.000002754 -0.000000229 0.000002169 -0.000002072 0.000001379 0.000005629 0.000001988 0.000001588 0.000008164 -0.000001292 0.000001640 0.000004990 0.000000799 0.000000305 -0.000000613 -0.000002800 0.000003825 -0.000006832 -0.000002569 0.000000731 0.000002152 0.000000561 -0.000001130 -0.000004553 -0.000004674 0.000000824 -0.000001915 0.000004235 0.000004127 -0.000005129 -0.000003066 0.000002862 -0.000005706 0.000003682 306.22919999999976 AuxInfo=1/0/N:11,12,17,14,16,10,8,9,13,2;22,21,20,19,18,15,7,5,6,3,4,1/E:(1,2);(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:37S3O1O1O1O1O1NCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;;s8;s9;s8;s8;s2s10;s9;s1;s13;s14s16;s7s15;s15;s18;s19;s20s21;s8;s10;s11;s11;s11;s12;s12;s12;s14;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000286923 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H15NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.22919999999976 0 1 AuxInfo=1/0/N:11,12,17,14,16,10,8,9,13,2;22,21,20,19,18,15,7,5,6,3,4,1/E:(1,2);(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:37S3O1O1O1O1O1NCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;;s8;s9;s8;s8;s2s10;s9;s1;s13;s14s16;s7s15;s15;s18;s19;s20s21;s8;s10;s11;s11;s11;s12;s12;s12;s14;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13565.inp" -scrdir="/scratch/" chk=000286923-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 000286923 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 16 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 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 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 2 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 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| 0.000412 0.000071 0.084274 0.027902 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.043310e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1935.6189345205 258 600 258 84 84 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 0 306.22919999999976 AuxInfo=1/0/N:11,12,17,14,16,10,8,9,13,2;22,21,20,19,18,15,7,5,6,3,4,1/E:(1,2);(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:37S3O1O1O1O1O1NCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;;s8;s9;s8;s8;s2s10;s9;s1;s13;s14s16;s7s15;s15;s18;s19;s20s21;s8;s10;s11;s11;s11;s12;s12;s12;s14;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.053467 0.000000 1.623844 3.110547 0.000000 1.628928 2.985352 2.773487 0.000000 4.704059 4.882217 4.685982 6.186129 0.000000 2.924293 2.957035 2.818658 4.543455 2.278525 0.000000 3.422615 3.690325 3.549467 4.918618 1.289977 1.285793 0.000000 6.008352 4.991314 5.491650 7.150033 6.825954 5.002146 6.233334 0.000000 4.913686 3.717886 4.700043 5.896134 6.572368 4.508128 5.748574 1.530648 0.000000 3.657175 2.429620 3.634844 4.797870 5.368325 3.235593 4.443354 2.562481 1.412912 0.000000 5.921738 5.426538 5.008858 7.118832 6.622841 4.854969 6.080532 1.553031 2.541828 3.157966 0.000000 6.572067 5.359151 6.192159 7.877470 6.383190 4.949711 6.029867 1.551641 2.551019 3.133553 2.556159 0.000000 2.926863 1.378908 3.464687 3.753323 5.666858 3.531844 4.555987 3.872250 2.462206 1.424959 4.470406 4.464090 0.000000 5.458503 4.182627 5.432144 6.096848 7.793386 5.659836 6.869074 2.567791 1.422020 2.432704 3.606653 3.661149 2.805618 0.000000 1.940420 2.999286 2.982660 2.822088 3.687000 2.869590 2.555115 7.237209 6.273402 4.882926 7.178583 7.445541 4.255675 6.985810 0.000000 3.796497 2.419082 4.419071 4.082697 7.071336 4.944279 5.933734 4.401835 2.871494 2.481204 5.155946 5.200130 1.428244 2.448213 5.277334 0.000000 5.006365 3.690257 5.322226 5.320513 8.011083 5.843312 6.951892 3.881683 2.480469 2.834376 4.797854 4.858248 2.437809 1.419183 6.572234 1.404995 0.000000 3.013495 3.648219 3.625903 4.184474 2.382163 2.376766 1.488406 7.261752 6.523500 5.129344 7.169612 7.205751 4.823285 7.448612 1.412548 6.043666 7.251183 0.000000 2.793298 3.885727 4.006957 2.883859 4.826432 4.269474 3.832939 8.489933 7.412713 6.045108 8.476646 8.745919 5.195712 7.961255 1.405056 5.978973 7.346663 2.445918 0.000000 4.301863 4.886112 4.962568 5.240800 2.735994 3.625944 2.471823 8.548940 7.850010 6.457236 8.476332 8.352430 6.123862 8.777894 2.445581 7.303075 8.546048 1.414262 2.827976 0.000000 4.147988 5.060490 5.246742 4.272998 5.007080 5.068512 4.307313 9.610328 8.599075 7.201839 9.604679 9.707976 6.416502 9.212676 2.436807 7.244929 8.622773 2.820694 1.413814 2.443831 0.000000 4.748455 5.476715 5.638799 5.274548 4.143972 4.811100 3.776842 9.635685 8.790276 7.377970 9.603392 9.532814 6.813107 9.575705 2.817975 7.827775 9.158098 2.443185 2.449347 1.408585 1.412432 0.000000 6.908621 5.839186 6.401071 7.923663 7.930661 6.097136 7.333456 1.108881 2.144006 3.444775 2.166210 2.164629 4.606070 2.599036 8.238843 4.845172 4.017110 8.329811 9.450336 9.626105 10.606865 10.684785 0.000000 3.575260 2.640316 3.374375 4.977164 4.386698 2.334956 3.569842 2.802116 2.195137 1.094248 3.079959 3.019395 2.165323 3.441876 4.493707 3.454639 3.927653 4.477627 5.786916 5.778252 6.838908 6.834748 3.856218 0.000000 5.216115 4.920742 4.225494 6.542934 5.600745 3.896626 5.085206 2.205459 2.825380 2.913308 1.105397 2.834585 4.202896 4.082963 6.316390 5.141003 5.085087 6.214791 7.652067 7.497619 8.723795 8.655347 3.097131 2.499478 0.000000 6.932084 6.461455 5.937686 8.173151 7.137164 5.604828 6.761226 2.198079 3.501896 4.180554 1.105699 2.784721 5.535018 4.508219 8.089029 6.223074 5.785253 7.957624 9.420656 9.208674 10.496437 10.400805 2.508185 3.994572 1.788107 0.000000 5.888333 5.598703 4.879660 6.901652 7.253863 5.336118 6.584799 2.209360 2.791719 3.472508 1.104786 3.525508 4.580308 3.530153 7.356129 5.063312 4.620675 7.530578 8.578194 8.889840 9.791163 9.927768 2.519509 3.604012 1.784507 1.792321 0.000000 6.955127 5.467717 6.808398 8.178073 6.857756 5.465677 6.485855 2.208935 2.798337 3.419594 3.526653 1.105021 4.553704 3.620763 7.778828 5.127224 4.719632 7.569994 9.010420 8.666353 9.944105 9.789954 2.526374 3.498880 3.852273 3.802940 4.386490 0.000000 7.505775 6.411405 6.977792 8.850143 6.933646 5.702814 6.732267 2.196007 3.507457 4.167005 2.793586 1.105614 5.533281 4.545439 8.339693 6.258619 5.830101 8.005147 9.675565 9.110204 10.603877 10.350061 2.497175 3.958355 3.178456 2.565232 3.803080 1.791704 0.000000 5.984927 4.862590 5.632407 7.407589 5.304037 4.024662 5.027246 2.205393 2.848007 2.902663 2.822485 1.105607 4.215904 4.149182 6.642338 5.208337 5.164080 6.267209 7.974918 7.359920 8.854956 8.584377 3.096577 2.433534 2.651961 3.144188 3.847635 1.787790 1.785176 0.000000 6.510219 5.279501 6.375957 7.104159 8.732611 6.632940 7.863505 2.760225 2.176644 3.425434 3.821084 3.895024 3.902706 1.097097 8.068135 3.436219 2.178457 8.507950 9.049386 9.839942 10.307591 10.662816 2.325461 4.353298 4.539382 4.541232 3.666986 3.799840 4.593085 4.617269 0.000000 3.842355 2.640040 4.753987 3.722934 7.512263 5.478046 6.319452 5.495803 3.965438 3.462008 6.206936 6.257858 2.179956 3.455206 5.234299 1.094446 2.194179 6.172535 5.686140 7.345495 6.936968 7.676382 5.923558 4.337625 6.136043 7.286139 6.061542 6.136934 7.328576 6.211708 4.359577 0.000000 5.832420 4.583006 6.209435 5.901780 9.068650 6.903944 7.986510 4.748544 3.465637 3.929548 5.678949 5.754862 3.436490 2.181394 7.426784 2.170984 1.095316 8.197537 8.077796 9.468640 9.360785 9.990632 4.685041 5.022949 6.065729 6.617964 5.397574 5.527861 6.675561 6.159451 2.501739 2.537505 0.000000 2.794452 3.979327 4.101347 2.255195 5.795636 4.930187 4.709855 8.693117 7.503708 6.209523 8.701403 9.110235 5.195525 7.875236 2.157765 5.743903 7.111895 3.429007 1.095605 3.923345 2.195972 3.452044 9.583533 6.127700 7.960152 9.700066 8.678722 9.351865 10.078851 8.437834 8.943558 5.296904 7.731586 0.000000 5.168352 5.592889 5.650438 6.243899 2.340514 3.897258 2.624128 8.781354 8.241804 6.893386 8.687705 8.415471 6.743348 9.275475 3.423378 8.000978 9.174968 2.156659 3.920897 1.093428 3.448080 2.194114 9.875296 6.099620 7.682027 9.318762 9.205823 8.741707 9.082028 7.365757 10.305988 8.140016 10.141152 5.015997 0.000000 4.959019 5.882164 6.111206 4.771416 6.074823 6.142613 5.401662 10.579801 9.503368 8.123520 10.597639 10.718308 7.233343 10.022132 3.425176 7.928343 9.325135 3.915128 2.171897 3.437934 1.094462 2.181475 11.550676 7.833758 9.740437 11.513909 10.735878 10.919064 11.637303 9.890787 11.114688 7.495370 9.984360 2.525605 4.361122 0.000000 5.841577 6.513584 6.705813 6.310448 4.777709 5.762498 4.640881 10.621811 9.811183 8.401420 10.596632 10.435127 7.854106 10.612345 3.912272 8.861897 10.195291 3.433329 3.442278 2.169681 2.179606 1.094299 11.679000 7.828129 9.632014 11.359233 10.958375 10.668619 11.223436 9.456790 11.697790 8.686472 11.019707 4.362043 2.530518 2.518415 0.000000 C15H15NO5S 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 0 306.22919999999976 AuxInfo=1/0/N:11,12,17,14,16,10,8,9,13,2;22,21,20,19,18,15,7,5,6,3,4,1/E:(1,2);(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:37S3O1O1O1O1O1NCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;;s8;s9;s8;s8;s2s10;s9;s1;s13;s14s16;s7s15;s15;s18;s19;s20s21;s8;s10;s11;s11;s11;s12;s12;s12;s14;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4483158 0.1595601 0.1318898 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= 13861 NPrTT= 70631 LenC2= 11753 LenP2D= 36311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.72D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 249 249 249 249 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1407.00061560675 -1407.17010251102 -0.169486904261 -1401.89917779315 5.270924717865 -1407.30180139716 -5.402623604013 -1407.80033187960 -0.498530482442 -1404.65371781467 3.146614064931 -1407.50006713268 -2.846349318007 -1407.34352092313 0.156546209549 -1407.90531456102 -0.561793637888 -1407.91782355730 -0.012508996282 -1407.92749322166 -0.009669664359 -1407.92965481000 -0.002161588342 -1407.92975278162 -0.000097971617 -1407.92995695238 -0.000204170759 -1407.92998613598 -0.000029183598 -1407.92999397805 -0.000007842079 -1407.92999902167 -0.000005043612 -1407.93009330172 -0.000094280053 -1407.93009308378 0.000000217943 -1407.93009300308 0.000000080700 -1407.93009324244 -0.000000239366 -1407.93009394535 -0.000000702907 -1407.93009397426 -0.000000028912 -1407.93009397892 -0.000000004661 -1407.93009397919 -0.000000000264 -1407.93009397921 -0.000000000021 -1407.93009397920 0.000000000012 -1407.93009398 27 1.402111852741e+03 -7.175483149752e+03 2.429822268511e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862150. 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= 33411 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= 1.46D-14 1.00D-09 XBig12= 2.17D+03 3.21D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 8.91D+02 5.32D+00. 111 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 3.20D+00 3.01D-01. 111 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 2.41D-03 3.86D-03. 84 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 5.69D-07 5.85D-05. 20 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 4.89D-11 7.64D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 6.43D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 551 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.281 -5.609 234.411 -6.455 3.196 136.376 890.945 7.615 572.177 -92.025 5.865 363.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3473.100S 2018-04-16T00:45:34.000+02:00 -88.29508 -18.82130 -18.81835 -18.79990 -18.78820 -18.78312 -14.23102 -10.01045 -9.99609 -9.96943 -9.96286 -9.96105 -9.95936 -9.95927 -9.92385 -9.92108 -9.92028 -9.91891 -9.91270 -9.91224 -9.88385 -9.88115 -7.88631 -5.90649 -5.90480 -5.90262 -1.13133 -0.98567 -0.97558 -0.93589 -0.89287 -0.84599 -0.78631 -0.76567 -0.74196 -0.72843 -0.67850 -0.67407 -0.66558 -0.64013 -0.61255 -0.59253 -0.57142 -0.56704 -0.54222 -0.52027 -0.50825 -0.48883 -0.48157 -0.47853 -0.46578 -0.45596 -0.44575 -0.44237 -0.43368 -0.43108 -0.40740 -0.40208 -0.39499 -0.38250 -0.37962 -0.37947 -0.37253 -0.36586 -0.36182 -0.34488 -0.33963 -0.33237 -0.32372 -0.30223 -0.29543 -0.29184 -0.28947 -0.28576 -0.28465 -0.27980 -0.27845 -0.26641 -0.26457 -0.26025 -0.24371 -0.23853 -0.23050 -0.22036 -0.16178 -0.15513 -0.09768 -0.07561 -0.06036 -0.04738 -0.03818 -0.01678 0.00635 0.04808 0.05992 0.08458 0.09131 0.09320 0.09956 0.10147 0.10853 0.11414 0.11592 0.12160 0.13306 0.13471 0.14140 0.14814 0.15327 0.16722 0.16940 0.17267 0.18619 0.18933 0.19536 0.19820 0.21088 0.21149 0.22004 0.22100 0.22929 0.23297 0.23568 0.23921 0.24895 0.26434 0.27247 0.28397 0.28947 0.29254 0.29693 0.30331 0.30559 0.31171 0.31352 0.32211 0.33175 0.33334 0.33772 0.34229 0.34461 0.35252 0.35445 0.36201 0.36518 0.37134 0.37700 0.37967 0.39092 0.39305 0.39693 0.41207 0.41779 0.42180 0.42926 0.44081 0.44984 0.45669 0.46091 0.46721 0.47032 0.49866 0.51156 0.52015 0.53051 0.53736 0.54248 0.55268 0.56331 0.56843 0.57293 0.58977 0.60185 0.60980 0.62192 0.62698 0.64300 0.64740 0.65876 0.67037 0.67255 0.68156 0.68827 0.70797 0.71512 0.72502 0.74233 0.77779 0.78366 0.80913 0.81948 0.83267 0.83803 0.86170 0.87834 0.88494 0.90296 0.91401 0.92396 0.94095 0.95560 0.95614 0.96300 0.97741 0.99796 1.02732 1.02969 1.05610 1.06669 1.08772 1.09508 1.11044 1.11620 1.12964 1.13294 1.14646 1.18704 1.19253 1.21944 1.23231 1.24926 1.25540 1.33644 1.35060 1.38816 1.41550 1.42337 1.52021 1.54014 1.57386 1.71983 1.78923 5.07624 5.11202 5.15162 7.37496 22.21770 22.29784 22.49732 22.52499 22.53544 22.54805 22.58743 22.61006 22.62403 22.62496 22.64826 22.67956 22.69914 22.72644 22.77808 31.32692 41.38991 41.43413 41.44086 41.53187 41.55543 191.60887 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 O O O O O N 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 0.964474 -0.368954 -0.473207 -0.510665 -0.196346 -0.175935 0.023053 -0.232900 0.598798 -0.487490 -0.683697 -0.691664 0.285373 -0.462468 -0.202213 -0.366633 -0.180347 0.430053 -0.209828 -0.323955 -0.218740 -0.193426 0.205186 0.293640 0.230152 0.211181 0.225901 0.223197 0.214711 0.222711 0.240276 0.261615 0.232855 0.314518 0.295509 0.254405 0.250858 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 22 S O O O O O N C C C C C C C C C C C C C C C 0.964474 -0.368954 -0.473207 -0.510665 -0.196346 -0.175935 0.023053 -0.027714 0.598798 -0.193850 -0.016463 -0.031045 0.285373 -0.222192 -0.202213 -0.105018 0.052508 0.430053 0.104690 -0.028446 0.035665 0.057432 0.00000 -8.90785021e-01 -5.71599445e-02 -1.16252174e+00 3.95281428e+02 -5.60903662e+00 2.34410504e+02 -6.45545610e+00 3.19565117e+00 1.36375833e+02 -12.5256 -6.5820 -0.0021 -0.0015 -0.0013 3.6588 6.7222 14.7779 22.4297 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.6253 14.5306 22.1665 28.3150 39.0096 71.1200 102.8856 109.2789 115.1436 133.6855 150.7107 171.2336 183.1949 205.0026 213.3711 229.0543 244.3112 246.7611 295.4673 303.7497 307.0614 332.9596 374.1841 390.7080 411.1805 424.8609 438.7954 460.6390 468.7801 504.3520 524.5984 538.5102 552.9302 621.5130 641.9910 655.0257 669.6411 686.2342 705.9030 717.8529 786.5508 791.0641 808.2451 820.8579 865.3154 904.8411 912.3373 919.9518 923.9375 926.4419 941.0959 957.3078 984.3269 985.5293 986.5598 989.2189 1010.6639 1033.4109 1071.8353 1075.8929 1091.9336 1112.2216 1138.2340 1141.1191 1154.3386 1174.4672 1179.7122 1209.3513 1227.0439 1251.6320 1285.4043 1304.8540 1334.3404 1379.6300 1380.5945 1381.0591 1396.1462 1400.0573 1420.8829 1425.2114 1440.4789 1458.1666 1466.1866 1468.2365 1480.2192 1487.0955 1564.1064 1576.7404 1586.7775 1588.3743 2977.1818 2979.3346 2981.9333 3072.3782 3078.4712 3078.9388 3083.5350 3123.7429 3143.6719 3147.9931 3156.1787 3167.7182 3171.4794 3174.5748 3184.9878 4.3966 6.8002 4.4573 5.2326 5.2513 6.8873 6.3633 4.9455 4.9876 5.8173 6.9382 7.7699 7.1660 1.6832 1.5020 6.1201 5.2021 1.4203 2.7937 4.3028 7.3597 5.0875 10.3928 8.7441 4.7549 5.2663 6.5790 3.4439 3.4760 4.9011 6.9921 7.1878 3.0873 6.9319 4.9091 5.1968 8.5564 1.8179 4.7029 3.7532 9.4863 1.3690 1.6580 9.3205 3.0404 1.3508 1.4647 1.3483 5.8038 2.6210 1.5705 1.4367 5.9443 6.0850 1.4237 1.3669 1.3565 2.6303 1.5782 1.5822 2.3695 2.5648 1.8176 1.9765 1.7351 1.0697 1.3795 11.3215 2.1404 1.4595 1.4451 1.3254 1.6956 7.3971 1.9418 2.0314 9.1218 1.2286 2.3827 2.3438 2.3620 2.3314 1.0438 1.0510 1.0506 1.0899 5.4908 6.3736 5.8297 7.0285 1.0349 1.0415 1.0778 1.1003 1.1007 1.0996 1.0998 1.0881 1.0889 1.0921 1.0901 1.0919 1.0943 1.0978 1.0989 0.0000 0.0008 0.0013 0.0025 0.0047 0.0205 0.0397 0.0348 0.0390 0.0613 0.0929 0.1342 0.1417 0.0417 0.0403 0.1892 0.1829 0.0510 0.1437 0.2339 0.4088 0.3323 0.8573 0.7864 0.4737 0.5601 0.7463 0.4305 0.4501 0.7345 1.1337 1.2281 0.5561 1.5776 1.1921 1.3137 2.2606 0.5044 1.3807 1.1395 3.4578 0.5048 0.6382 3.7002 1.3413 0.6516 0.7183 0.6723 2.9191 1.3254 0.8195 0.7757 3.3933 3.4822 0.8164 0.7881 0.8164 1.6550 1.0682 1.0791 1.6646 1.8693 1.3874 1.5164 1.3622 0.8693 1.1312 9.7557 1.8988 1.3471 1.4068 1.3296 1.7787 8.2954 2.1807 2.2828 10.4759 1.4188 2.8342 2.8050 2.8876 2.9207 1.3221 1.3349 1.3562 1.4201 7.9145 9.3359 8.6483 10.4476 5.4045 5.4468 5.6463 6.1193 6.1458 6.1415 6.1614 6.2556 6.3402 6.3766 6.3977 6.4553 6.4852 6.5184 6.5676 0.1944 0.9917 2.6222 2.8635 1.1791 3.3393 0.5876 0.6468 7.1896 0.3019 4.7793 22.4866 1.6622 2.2055 2.8172 1.2079 2.4491 3.4824 1.2443 14.7065 2.0607 10.3955 33.5361 34.4812 7.2068 28.1403 34.8936 14.3400 27.0764 30.9571 1.3932 1.4007 0.1819 3.0716 2.9772 11.4910 15.8630 28.2336 0.8297 12.0427 10.1703 64.3831 12.0879 94.9672 4.7941 1.2751 2.3876 11.8257 50.0100 23.4128 11.0480 0.2917 3.3151 0.2907 0.4594 4.1896 0.0383 1.3250 12.5298 18.5797 57.3906 1.1835 19.0931 11.7035 35.5584 3.5310 3.7675 171.9638 25.4109 10.2733 8.0779 0.3713 1.2026 140.5434 9.5933 14.0554 9.3417 8.3184 9.4987 35.2937 34.4412 9.0831 3.3334 2.3094 16.7198 24.5112 32.3363 18.2662 22.5868 12.6958 29.6696 22.7226 26.1738 2.2270 24.2586 106.0862 32.5711 9.6849 15.5823 24.8328 0.7881 2.8119 16.0303 14.5527 10.8624 16 8 8 8 8 8 7 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 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