Gaussian 09 GINC-KIMIK2035 CBGUSER 000104072 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.19429999999988 0 1 AuxInfo=1/0/N:17,15,13,12,14,16,10,8,7,11,9,6,5,2,3,4,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:29SOO1O1NNC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s1s7;s8;s5s9;s8;s7;s11s12;s10;s6s10;s13s15;s12;s13;s14;s15;s16;s16;s17;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31334.inp" -scrdir="/scratch/" chk=000104072.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000104072 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 15 15 16 16 17 2 3 4 9 29 11 25 26 16 27 28 8 9 13 10 12 11 15 16 14 14 18 17 19 20 17 21 22 23 24 1.6301 1.4499 1.4493 1.7649 0.9863 1.4131 1.0121 1.009 1.4387 1.0189 1.0189 1.415 1.4044 1.4045 1.4044 1.4045 1.3953 1.3952 1.4973 1.3918 1.395 1.0856 1.395 1.0794 1.0872 1.3917 1.0871 1.0943 1.0981 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 11 11 25 16 16 27 8 8 9 7 7 10 1 1 7 8 8 15 5 5 9 8 8 14 7 7 17 11 11 12 10 10 17 6 6 6 10 10 22 13 13 15 1 1 1 1 1 1 2 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 16 16 16 17 17 17 3 4 9 4 9 9 29 25 26 26 27 28 28 9 13 13 10 12 12 7 11 11 15 16 16 9 14 14 14 18 18 17 19 19 12 20 20 17 21 21 10 22 23 22 23 23 15 24 24 107.4913 108.6084 104.582 121.4314 107.2847 106.2303 115.4586 119.1003 121.7642 118.5422 110.5124 110.584 106.6077 119.2818 119.2757 121.4425 119.2782 119.2789 121.443 121.4507 117.8748 120.6746 120.6775 122.0283 117.2942 121.4715 118.4877 120.0408 120.6773 122.7249 116.5922 120.6813 125.2669 113.5757 120.0467 120.7983 119.1548 120.0437 120.9778 118.9763 112.1271 110.9483 108.2437 112.4816 109.1956 103.388 120.0436 120.0402 119.8923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 9 2 2 3 3 4 4 25 25 26 26 27 27 27 28 28 28 9 9 13 13 8 8 13 13 8 8 9 9 7 7 12 12 7 7 10 10 1 1 7 7 8 8 16 16 8 8 8 15 15 15 5 5 9 9 8 8 18 18 7 7 19 19 10 10 21 21 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 2 2 2 9 9 9 9 9 9 11 11 11 11 16 16 16 16 16 16 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 29 29 29 7 11 7 11 7 11 9 14 9 14 10 22 23 10 22 23 10 12 10 12 1 11 1 11 17 19 17 19 15 16 15 16 14 18 14 18 5 14 5 14 17 21 17 21 6 22 23 6 22 23 12 20 12 20 11 20 11 20 15 24 15 24 13 24 13 24 -47.4476 179.472 66.3729 36.0326 -143.9714 149.9992 -30.0048 -78.7472 101.2488 -179.5871 0.4228 -8.5505 171.4595 60.387 -66.3158 -179.0989 -57.4193 175.8779 63.0947 179.9998 -0.0054 -0.0091 179.9857 179.9991 0.0033 0.0082 -179.9876 -0.003 -171.565 179.9878 8.4258 0.0114 179.977 -179.9833 -0.0177 0.0032 -179.1035 179.9979 0.8912 0.0153 -179.9948 -179.9887 0.0012 -0.0014 179.4419 -179.9686 -0.5252 -89.9667 35.9044 150.0726 90.0 -144.1289 -29.9607 179.9868 -0.1996 -0.0034 179.8102 0.0012 -179.8154 179.1608 -0.6559 0.0132 -178.2074 172.502 -5.7186 -0.0109 178.2123 -179.4654 -1.2421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 174 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7744 LenP2D= 25617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.27D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00574 0.00785 0.01112 0.01451 0.01484 0.01581 0.01718 0.01801 0.01979 0.02011 0.02067 0.02095 0.02114 0.02140 0.02164 0.02167 0.02180 0.02202 0.02351 0.03396 0.04327 0.04867 0.06586 0.09669 0.10378 0.11205 0.11746 0.13634 0.15248 0.15782 0.15957 0.16000 0.16004 0.16022 0.16027 0.16117 0.16306 0.16835 0.18486 0.19157 0.22081 0.22143 0.22463 0.23340 0.23672 0.24015 0.24771 0.25113 0.25367 0.27181 0.29921 0.32791 0.33915 0.34352 0.35141 0.35163 0.35251 0.35341 0.36123 0.38581 0.39651 0.41808 0.42706 0.43518 0.44113 0.44508 0.44557 0.44753 0.45556 0.45647 0.45880 0.45988 0.46193 0.46633 0.47936 0.50288 0.51386 0.55160 0.89660 0.98026 RFO step: Lambda=-3.04250320D-07. 1 2 0.00094253 0.00000050 0.00000081 0.00000077 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 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 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 3.53246 3.08609 3.05963 3.52119 1.89428 2.59831 1.92156 1.94765 2.80275 1.93809 1.93821 2.74644 2.73419 2.70807 2.72480 2.71637 2.68951 2.64919 2.89941 2.73335 2.60965 2.06872 2.64090 2.06279 2.07127 2.68876 2.07223 2.08859 2.08744 2.07011 1.88115 1.86336 1.70781 2.02827 1.93162 2.01651 1.86032 2.08370 2.09128 2.10763 1.99262 1.97639 1.93588 2.05240 2.06584 2.16494 2.10027 2.06201 2.12084 2.06224 2.05758 2.16243 2.07809 2.12018 2.08423 2.19615 2.06248 2.02451 2.13713 2.08181 2.06412 2.10005 2.10070 2.08239 2.12723 2.05228 2.10363 2.10735 2.08690 2.08893 2.01254 1.88363 1.87514 1.94131 1.89354 1.84980 2.11459 2.08171 2.08689 1.30154 -0.88926 -2.97907 1.27532 -1.82143 -3.04561 0.14082 -0.69452 2.49191 -3.13055 0.00113 -0.02536 3.10632 1.15678 -1.02533 -3.01308 -1.08095 3.02013 1.03237 -3.13414 0.01872 0.01078 -3.11954 -3.13412 -0.04028 0.00394 3.09778 0.00417 -3.12747 -3.13386 0.01768 -0.02047 3.08100 3.10947 -0.07225 0.00061 3.12415 -3.12957 -0.00603 -0.01810 3.13321 -3.11206 0.03925 0.01534 -3.12613 -3.08697 0.05476 -1.32890 0.82297 2.85098 1.77242 -2.35889 -0.33088 3.13268 0.00100 -0.01785 3.13365 -0.00110 3.13029 -3.12482 0.00658 -0.00952 3.13134 3.12222 -0.02011 -0.00043 -3.14129 3.14103 0.00017 -0.00005 0.00013 0.00008 -0.00009 -0.00005 0.00000 0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00002 -0.00006 -0.00001 -0.00002 -0.00004 0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00005 -0.00003 0.00004 -0.00007 -0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00002 0.00006 -0.00001 0.00002 -0.00001 0.00023 -0.00024 0.00001 0.00001 0.00001 -0.00002 -0.00013 0.00009 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00004 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00014 0.00004 0.00003 0.00007 0.00003 -0.00002 0.00006 0.00006 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00004 0.00004 -0.00010 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00005 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00032 0.00020 -0.00018 -0.00003 0.00016 0.00011 -0.00012 -0.00002 -0.00006 0.00011 0.00000 0.00003 0.00000 -0.00005 0.00001 0.00003 0.00001 -0.00006 0.00005 -0.00007 -0.00006 0.00013 -0.00002 0.00003 -0.00001 -0.00006 0.00015 -0.00009 0.00004 0.00003 -0.00007 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00002 -0.00002 0.00004 0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00004 0.00006 -0.00005 -0.00024 -0.00055 -0.00064 -0.00096 -0.00041 -0.00073 0.00015 -0.00018 0.00106 0.00072 0.00019 0.00015 0.00018 0.00017 0.00013 0.00016 0.00019 0.00020 0.00014 0.00015 -0.00066 -0.00033 -0.00061 -0.00028 -0.00013 -0.00035 -0.00018 -0.00040 -0.00008 -0.00012 -0.00009 -0.00013 -0.00001 0.00015 0.00000 0.00016 0.00024 0.00057 -0.00009 0.00024 0.00001 0.00007 0.00005 0.00011 0.00024 0.00027 0.00028 0.00020 0.00022 0.00024 0.00029 0.00003 -0.00002 -0.00028 -0.00009 0.00018 -0.00025 0.00002 0.00006 0.00005 0.00028 0.00027 0.00001 0.00001 -0.00006 -0.00005 -0.00033 0.00016 0.00021 -0.00014 -0.00013 -0.00011 0.00004 -0.00008 -0.00002 0.00001 -0.00001 0.00008 -0.00004 -0.00004 -0.00005 -0.00011 0.00008 0.00000 -0.00006 -0.00008 0.00003 0.00002 -0.00001 -0.00006 -0.00002 -0.00008 -0.00001 -0.00003 0.00001 -0.00001 0.00024 0.00008 -0.00002 0.00014 -0.00008 -0.00032 0.00036 0.00004 -0.00002 -0.00004 -0.00008 -0.00009 -0.00001 -0.00007 -0.00002 0.00010 -0.00002 0.00009 -0.00007 0.00031 -0.00024 -0.00004 0.00001 -0.00001 0.00000 -0.00009 -0.00001 0.00009 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00007 0.00014 -0.00007 0.00001 0.00000 -0.00001 -0.00007 -0.00010 0.00009 -0.00001 0.00011 -0.00001 0.00001 -0.00001 0.00001 0.00079 0.00044 0.00077 0.00061 -0.00002 0.00084 0.00021 0.00065 0.00002 0.00045 -0.00023 -0.00031 -0.00099 -0.00114 -0.00099 -0.00097 -0.00097 -0.00083 -0.00081 0.00021 0.00001 0.00018 -0.00002 -0.00066 0.00000 -0.00063 0.00004 -0.00024 0.00003 -0.00027 0.00000 0.00007 -0.00003 0.00028 0.00018 -0.00015 0.00012 -0.00036 -0.00008 0.00013 0.00079 -0.00055 0.00011 -0.00027 -0.00019 -0.00017 -0.00009 0.00053 0.00034 0.00038 0.00043 0.00023 0.00028 0.00035 0.00063 -0.00026 0.00002 0.00029 0.00001 0.00001 -0.00027 0.00005 0.00010 -0.00022 -0.00017 0.00022 0.00016 0.00013 0.00008 -0.00023 0.00029 0.00025 -0.00011 -0.00007 -0.00008 0.00002 -0.00001 0.00004 0.00002 0.00000 0.00011 -0.00005 -0.00006 -0.00001 -0.00008 -0.00002 0.00001 -0.00007 -0.00008 0.00006 0.00001 0.00004 -0.00004 -0.00001 -0.00006 0.00000 -0.00003 0.00000 0.00000 -0.00009 0.00028 -0.00021 0.00011 0.00008 -0.00021 0.00024 0.00001 -0.00008 0.00007 -0.00008 -0.00007 -0.00001 -0.00012 -0.00001 0.00013 -0.00001 0.00003 -0.00002 0.00025 -0.00030 0.00009 0.00000 0.00002 -0.00002 -0.00015 0.00014 0.00000 0.00004 0.00001 -0.00004 0.00000 0.00003 -0.00002 -0.00006 0.00014 -0.00008 0.00000 0.00000 0.00000 -0.00010 -0.00008 0.00006 0.00003 0.00013 -0.00003 0.00002 -0.00001 -0.00002 0.00075 0.00050 0.00072 0.00037 -0.00057 0.00020 -0.00075 0.00023 -0.00071 0.00060 -0.00041 0.00075 -0.00026 -0.00094 -0.00084 -0.00080 -0.00079 -0.00069 -0.00065 0.00040 0.00021 0.00032 0.00013 -0.00132 -0.00033 -0.00124 -0.00024 -0.00037 -0.00032 -0.00045 -0.00040 -0.00001 -0.00016 0.00019 0.00004 -0.00016 0.00028 -0.00035 0.00008 0.00037 0.00136 -0.00064 0.00035 -0.00026 -0.00012 -0.00012 0.00002 0.00077 0.00060 0.00066 0.00062 0.00046 0.00052 0.00064 0.00065 -0.00028 -0.00026 0.00020 0.00018 -0.00024 -0.00025 0.00010 0.00015 0.00006 0.00010 0.00022 0.00018 0.00008 0.00004 3.53224 3.08638 3.05989 3.52109 1.89421 2.59823 1.92157 1.94764 2.80278 1.93811 1.93821 2.74655 2.73415 2.70800 2.72479 2.71629 2.68949 2.64920 2.89934 2.73327 2.60971 2.06872 2.64093 2.06275 2.07126 2.68871 2.07223 2.08857 2.08744 2.07011 1.88106 1.86364 1.70760 2.02838 1.93170 2.01630 1.86055 2.08371 2.09120 2.10769 1.99255 1.97632 1.93586 2.05228 2.06583 2.16507 2.10026 2.06205 2.12082 2.06248 2.05728 2.16252 2.07808 2.12019 2.08422 2.19600 2.06262 2.02452 2.13716 2.08182 2.06408 2.10005 2.10073 2.08237 2.12718 2.05242 2.10355 2.10736 2.08690 2.08893 2.01244 1.88355 1.87520 1.94134 1.89367 1.84977 2.11461 2.08170 2.08687 1.30229 -0.88876 -2.97834 1.27569 -1.82201 -3.04541 0.14007 -0.69428 2.49120 -3.12995 0.00072 -0.02462 3.10606 1.15584 -1.02617 -3.01388 -1.08174 3.01944 1.03172 -3.13374 0.01894 0.01110 -3.11941 -3.13544 -0.04060 0.00270 3.09754 0.00381 -3.12778 -3.13431 0.01728 -0.02048 3.08084 3.10965 -0.07221 0.00045 3.12443 -3.12993 -0.00595 -0.01773 3.13457 -3.11270 0.03960 0.01507 -3.12624 -3.08709 0.05478 -1.32813 0.82358 2.85164 1.77305 -2.35843 -0.33037 3.13332 0.00165 -0.01812 3.13339 -0.00091 3.13048 -3.12506 0.00632 -0.00942 3.13148 3.12228 -0.02001 -0.00021 -3.14111 3.14111 0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000039 0.003868 0.000943 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.361126e-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 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 15 15 16 16 17 2 3 4 9 29 11 25 26 16 27 28 8 9 13 10 12 11 15 16 14 14 18 17 19 20 17 21 22 23 24 1.8693 1.6331 1.6191 1.8633 1.0024 1.375 1.0168 1.0307 1.4832 1.0256 1.0257 1.4534 1.4469 1.433 1.4419 1.4374 1.4232 1.4019 1.5343 1.4464 1.381 1.0947 1.3975 1.0916 1.0961 1.4228 1.0966 1.1052 1.1046 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 2 2 3 3 4 1 11 11 25 16 16 27 8 8 9 7 7 10 1 1 7 8 8 15 5 5 9 8 8 14 7 7 17 11 11 12 10 10 17 6 6 6 10 10 22 13 13 15 1 1 1 1 1 1 2 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 16 16 16 17 17 17 3 4 9 4 9 9 29 25 26 26 27 28 28 9 13 13 10 12 12 7 11 11 15 16 16 9 14 14 14 18 18 17 19 19 12 20 20 17 21 21 10 22 23 22 23 23 15 24 24 107.7822 106.7628 97.8503 116.2116 110.6739 115.5374 106.5883 119.3872 119.8213 120.7581 114.1689 113.2387 110.9176 117.5936 118.364 124.0421 120.3368 118.1448 121.5152 118.1574 117.8905 123.898 119.0655 121.4773 119.4177 125.8304 118.1715 115.9959 122.4483 119.2787 118.2653 120.324 120.3611 119.3124 121.8813 117.5872 120.529 120.7425 119.5705 119.687 115.3103 107.9239 107.4377 111.2289 108.492 105.9857 121.157 119.2732 119.5698 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 9 2 2 3 3 4 4 25 25 26 26 27 27 27 28 28 28 9 9 13 13 8 8 13 13 8 8 9 9 7 7 12 12 7 7 10 10 1 1 7 7 8 8 16 16 8 8 8 15 15 15 5 5 9 9 8 8 18 18 7 7 19 19 10 10 21 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 2 2 2 9 9 9 9 9 9 11 11 11 11 16 16 16 16 16 16 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 29 29 29 7 11 7 11 7 11 9 14 9 14 10 22 23 10 22 23 10 12 10 12 1 11 1 11 17 19 17 19 15 16 15 16 14 18 14 18 5 14 5 14 17 21 17 21 6 22 23 6 22 23 12 20 12 20 11 20 11 20 15 24 15 24 13 24 13 74.5728 -50.9507 -170.6879 73.0704 -104.3605 -174.5007 8.0683 -39.793 142.7761 -179.3673 0.065 -1.4532 177.9791 66.2788 -58.7468 -172.637 -61.9337 173.0407 59.1505 -179.5731 1.0727 0.6175 -178.7367 -179.572 -2.3077 0.2256 177.4899 0.2391 -179.1906 -179.557 1.0133 -1.1726 176.5281 178.1594 -4.1398 0.0348 179.0007 -179.3114 -0.3455 -1.037 179.5198 -178.308 2.2487 0.8787 -179.1138 -176.8702 3.1374 -76.1403 47.1529 163.349 101.5525 -135.1543 -18.9582 179.4894 0.0572 -1.0226 179.5451 -0.0631 179.3527 -179.039 0.3768 -0.5456 179.4123 178.8901 -1.152 -0.0248 -179.9826 179.9676 -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 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 0 240.19429999999988 AuxInfo=1/0/N:17,15,13,12,14,16,10,8,7,11,9,6,5,2,3,4,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:29SOO1O1NNC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s1s7;s8;s5s9;s8;s7;s11s12;s10;s6s10;s13s15;s12;s13;s14;s15;s16;s16;s17;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630149 0.000000 1.449891 2.486030 0.000000 1.449281 2.503111 2.528667 0.000000 2.979433 4.379038 2.562901 3.698990 0.000000 7.212763 7.524161 8.209505 7.390235 7.056566 0.000000 2.770156 3.053587 3.847161 3.338718 3.733995 4.544438 0.000000 4.075675 4.422565 4.982760 4.610744 4.221284 3.307990 1.415006 0.000000 1.764948 2.687221 2.595741 2.577851 2.450001 5.616815 1.404357 2.432762 0.000000 5.201738 5.248836 6.227284 5.625730 5.625680 2.436112 2.432757 1.404403 3.712002 0.000000 2.713769 3.892737 2.931224 3.477484 1.413139 5.736472 2.432752 2.808465 1.395272 4.212797 0.000000 4.552930 5.233802 5.147799 5.155006 3.693484 3.523325 2.432830 1.404476 2.788759 2.450052 2.414003 0.000000 3.073299 2.716749 4.361051 3.423527 4.899961 5.006843 1.404494 2.432806 2.450022 2.788645 3.723926 3.712158 0.000000 4.019339 5.021948 4.295917 4.694509 2.410420 4.832895 2.808461 2.432682 2.414139 3.723731 1.391761 1.395034 4.212885 0.000000 5.359446 5.053111 6.545241 5.667061 6.447355 3.238898 2.808451 2.432751 4.212738 1.395184 5.060552 3.723888 2.413903 4.865378 0.000000 6.578653 6.705377 7.505118 7.005191 6.546924 1.438707 3.824032 2.538646 4.971364 1.497315 5.173702 2.931994 4.284836 4.326972 2.470704 0.000000 4.464697 3.932970 5.742678 4.708464 6.144564 4.476520 2.432734 2.808489 3.723717 2.414046 4.865431 4.212895 1.395020 5.060530 1.391703 3.761422 0.000000 5.636046 6.293888 6.183160 6.205144 4.526687 3.077962 3.436923 2.190838 3.872924 2.738890 3.373147 1.085646 4.617614 2.116755 4.127672 2.619832 4.892327 0.000000 2.728253 2.084916 4.081719 2.902003 5.135808 6.012058 2.210931 3.442172 2.782504 3.857759 4.168791 4.632574 1.079362 4.921831 3.340841 5.351136 2.077396 5.596693 0.000000 4.874328 5.974302 4.921788 5.529381 2.640493 5.338404 3.895568 3.410345 3.404864 4.593677 2.160661 2.146126 5.299924 1.087190 5.825888 4.942402 6.117805 2.410777 5.997453 0.000000 6.406919 5.996936 7.608749 6.660780 7.519468 3.298385 3.895428 3.422694 5.299755 2.165576 6.124614 4.611992 3.392220 5.840166 1.087124 2.671258 2.141160 4.839776 4.211639 6.750285 0.000000 6.773279 6.992171 7.517900 7.353738 6.326164 2.096006 4.128146 2.751074 5.079959 2.166253 5.029080 2.671407 4.833471 3.996742 3.335019 1.094335 4.521046 2.079566 5.912051 4.436474 3.633256 0.000000 7.284465 7.195359 8.237840 7.750169 7.474711 2.065147 4.526285 3.377826 5.766833 2.128131 6.088963 3.920073 4.734833 5.305342 2.573993 1.098087 3.943838 3.616590 5.769696 5.933773 2.364581 1.720420 0.000000 5.045711 4.263985 6.357211 5.165587 7.050106 5.262980 3.415474 3.894481 4.601699 3.397716 5.831995 5.298853 2.154833 6.120090 2.150277 4.620522 1.086279 5.963186 2.372979 7.185729 2.459829 5.447360 4.626758 0.000000 3.989226 5.373474 3.457893 4.646468 1.012108 7.357490 4.530780 4.782171 3.352596 6.168164 2.100594 3.981595 5.782174 2.591462 7.126573 6.910875 6.963141 4.627598 6.095485 2.382840 8.174079 6.562447 7.873670 7.913860 0.000000 2.572728 4.049093 1.888370 3.206174 1.008982 7.790202 4.091653 4.842030 2.697498 6.228893 2.125133 4.526322 5.058540 3.333169 6.890135 7.280796 6.393796 5.430455 5.080285 3.642424 7.975983 7.150781 8.179213 7.201182 1.737319 0.000000 6.822765 7.346138 7.770129 6.925989 6.421840 1.018907 4.317733 3.110654 5.207005 2.663593 5.176924 3.072631 4.976476 4.240354 3.649792 2.033565 4.705237 2.635332 5.945528 4.672901 3.947294 2.440201 2.926780 5.574287 6.664421 7.167537 0.000000 7.319629 7.537457 8.443581 7.349616 7.513466 1.018912 4.693858 3.660108 5.859545 2.642495 6.174290 4.161095 4.899102 5.443068 3.018170 2.034412 4.195520 3.909508 5.826608 6.054429 2.897004 2.947400 2.383229 4.831170 7.908098 8.157863 1.633956 0.000000 2.238835 0.986283 2.690593 3.385092 4.511225 7.660210 3.266185 4.496628 2.955281 5.295463 4.021017 5.249700 3.036243 5.056042 5.150095 6.688972 4.138834 6.267000 2.638426 5.970698 6.069773 6.871184 7.108746 4.503988 5.448524 4.276351 7.550855 7.756875 0.000000 0.8325341 0.3130416 0.2444411 -13.98005 -9.98045 -9.93624 -9.93571 -9.92816 -9.92487 -9.92394 -9.92346 -9.91495 -9.90864 -9.90419 -9.90004 -7.95984 -5.97924 -5.97822 -5.97451 -1.12834 -0.99384 -0.98926 -0.86420 -0.83616 -0.81364 -0.76342 -0.74831 -0.69471 -0.69049 -0.64954 -0.61664 -0.60943 -0.58020 -0.56814 -0.52229 -0.49991 -0.49206 -0.47997 -0.46997 -0.45466 -0.44690 -0.43393 -0.42049 -0.40783 -0.40608 -0.39225 -0.38390 -0.38085 -0.37660 -0.36736 -0.34029 -0.33387 -0.32997 -0.31550 -0.31020 -0.30040 -0.28771 -0.27806 -0.27499 -0.27072 -0.25830 -0.22115 -0.19557 -0.18273 -0.09067 -0.04523 -0.04277 -0.02326 0.02305 0.03034 0.04107 0.05245 0.06250 0.07013 0.09129 0.09654 0.10963 0.11800 0.12446 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74092 1.22755 0.97525 1.00606 1.15669 0.39971 1.80086 1.79774 1.79999 0.20794 0.20845 0.20758 0.76071 0.72293 0.74951 0.41089 0.41245 0.28046 1.13232 0.85943 0.93846 0.94176 1.33395 1.11129 1.02936 0.54482 0.41937 0.26836 1.13251 0.85907 0.95458 1.01605 1.11601 1.14078 1.16409 0.36053 0.40113 0.42213 1.13259 0.85897 0.96502 1.01606 1.25454 1.19713 0.94092 0.45990 0.42559 0.25379 1.15905 0.83134 0.81371 0.77210 0.97575 0.98045 1.19363 0.21032 0.22509 0.53773 1.15937 0.83100 0.84947 0.74373 1.14223 1.01504 0.91660 0.45804 0.22351 0.13991 1.17426 0.81368 0.75622 0.38646 0.91771 0.94924 0.78330 -0.29184 -0.12617 0.19514 1.17421 0.81371 0.75289 0.41132 0.93020 0.92707 0.81400 -0.16035 -0.12639 0.20371 1.17405 0.81376 0.72001 0.64484 0.86722 0.90046 0.94485 0.04757 0.20531 0.27328 1.17434 0.81376 0.75801 0.36576 0.91818 0.93296 0.75859 -0.20733 -0.03097 0.21986 1.17439 0.81388 0.76902 0.30426 0.87436 0.92582 0.78086 -0.07994 -0.32834 0.16770 1.17435 0.81392 0.75392 0.56692 0.94732 0.93906 0.74082 0.15615 0.08316 0.23897 1.17427 0.81397 0.74781 0.56155 0.95840 0.92225 0.77768 0.15324 0.04777 0.24041 1.17427 0.81403 0.74517 0.55324 0.91740 0.93804 0.80208 0.13169 0.16923 0.25608 1.17433 0.81401 0.75098 0.53302 0.93947 0.92787 0.77696 0.20027 0.04160 0.25627 1.17419 0.81418 0.72622 0.68822 0.89535 0.95067 0.84240 0.16151 0.27752 0.09985 1.17438 0.81402 0.75513 0.53154 0.93094 0.95036 0.74196 -0.00042 0.16858 0.23854 0.52092 0.22743 0.51577 0.18108 0.51720 0.24167 0.52054 0.23686 0.52166 0.25043 0.51895 0.23689 0.52092 0.24166 0.49860 0.19205 0.48390 0.15566 0.51010 0.22889 0.50853 0.22552 0.46598 0.12652 2.1153 2.1517 2.1988 3.7335 -124.6969 -92.6351 -109.2321 -13.3654 -5.2367 -5.0576 -15.8422 16.2196 -0.3774 -13.3654 -5.2367 -5.0576 40.3210 49.4926 15.2386 5.1266 -9.3158 14.9090 26.2835 -0.4986 7.4567 23.4789 -4616.7074 -1274.8035 -282.5928 -341.5693 70.6058 -165.9155 4.2297 -66.3764 -29.5767 -868.0228 -709.7313 -311.4079 -19.5964 -7.5004 6.4177 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 0 240.19429999999988 AuxInfo=1/0/N:17,15,13,12,14,16,10,8,7,11,9,6,5,2,3,4,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:29SOO1O1NNC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s1s7;s8;s5s9;s8;s7;s11s12;s10;s6s10;s13s15;s12;s13;s14;s15;s16;s16;s17;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.869299 0.000000 1.633090 2.832996 0.000000 1.619089 2.803837 2.761191 0.000000 3.145191 4.089917 2.688737 4.577529 0.000000 7.337983 7.963157 8.412581 7.642425 6.983306 0.000000 2.847793 3.395381 4.194415 3.379624 3.817449 4.625595 0.000000 4.193566 4.661339 5.357642 4.793402 4.288843 3.324737 1.453354 0.000000 1.863336 2.813856 2.878829 2.948669 2.491421 5.638360 1.446872 2.480668 0.000000 5.358111 5.650343 6.666504 5.686828 5.730055 2.549422 2.511613 1.441900 3.810157 0.000000 2.824653 3.730934 3.123471 4.130050 1.374964 5.738471 2.532972 2.916196 1.423227 4.357991 0.000000 4.664921 5.244189 5.457296 5.567908 3.696899 3.446258 2.479787 1.437441 2.801723 2.512401 2.471677 0.000000 3.161365 3.423609 4.749866 3.085213 5.033461 5.174936 1.433047 2.478860 2.543322 2.862511 3.855826 3.781651 0.000000 4.154835 4.884570 4.566869 5.316707 2.420852 4.713791 2.866285 2.470512 2.433579 3.785638 1.446424 1.380968 4.298507 0.000000 5.485383 5.622617 6.979069 5.479909 6.553543 3.479481 2.857274 2.451201 4.302523 1.401890 5.193284 3.777103 2.456626 4.921399 0.000000 6.758077 7.064009 7.949821 7.160757 6.633277 1.483151 3.927532 2.596829 5.076207 1.534303 5.315026 2.996988 4.395364 4.376869 2.536204 0.000000 4.555756 4.641596 6.146993 4.320089 6.258448 4.709052 2.455383 2.830014 3.805152 2.455403 4.987695 4.266829 1.397502 5.122378 1.422833 3.854362 0.000000 5.759245 6.278203 6.508491 6.637309 4.550628 2.916938 3.473892 2.191756 3.896176 2.740313 3.449582 1.094717 4.665130 2.130092 4.132329 2.613453 4.912189 0.000000 2.709168 2.920587 4.334948 2.279015 5.207267 6.227923 2.196932 3.476835 2.806605 3.953647 4.225241 4.671300 1.091583 4.960881 3.438673 5.485825 2.153656 5.627900 0.000000 5.006146 5.730313 5.136862 6.247071 2.614247 5.193455 3.962299 3.462908 3.422087 4.666918 2.182174 2.155509 5.394453 1.096069 5.894073 4.998746 6.190952 2.456241 6.041871 0.000000 6.541861 6.599603 8.058103 6.434491 7.630894 3.608777 3.953702 3.448195 5.399086 2.164499 6.264642 4.671028 3.441930 5.899143 1.096577 2.724378 2.184581 4.845029 4.330643 6.820847 0.000000 6.981733 7.169934 8.051579 7.609985 6.458061 2.104815 4.250848 2.841242 5.215225 2.191732 5.217641 2.804456 4.935902 4.112564 3.349181 1.105237 4.574324 2.160577 6.016495 4.567318 3.612733 0.000000 7.505141 7.653616 8.797590 7.794155 7.630379 2.098058 4.660858 3.469129 5.924813 2.156245 6.292440 4.041296 4.853441 5.419993 2.605841 1.104627 4.023468 3.668070 5.917610 6.059033 2.342830 1.764709 0.000000 5.132922 5.080390 6.759294 4.623254 7.180935 5.545714 3.444576 3.925430 4.694813 3.440660 5.962698 5.362194 2.156427 6.192833 2.182388 4.717648 1.095457 5.991234 2.467636 7.269101 2.506516 5.490634 4.694515 0.000000 4.160765 5.023839 3.573085 5.577988 1.016844 7.221344 4.605700 4.831356 3.389585 6.245678 2.072834 3.963845 5.905049 2.586247 7.208680 6.960443 7.060204 4.630643 6.163069 2.332675 8.258129 6.664171 7.995331 8.028719 0.000000 2.706348 3.719582 1.807435 4.126575 1.030651 7.776120 4.172039 4.920739 2.733132 6.351087 2.088591 4.548692 5.192280 3.363194 7.012019 7.392630 6.516506 5.475253 5.148110 3.643089 8.106475 7.295437 8.351918 7.341753 1.779929 0.000000 7.021183 7.809256 7.938857 7.426446 6.336904 1.025593 4.486909 3.201863 5.278362 2.881604 5.182232 2.980196 5.264520 4.089444 4.000451 2.120648 5.062743 2.414866 6.280107 4.455900 4.349534 2.447919 2.988842 5.989513 6.491796 7.167090 0.000000 7.502917 8.216438 8.648165 7.589822 7.469327 1.025656 4.842936 3.731299 5.935969 2.837746 6.207833 4.110631 5.170361 5.342897 3.409991 2.110007 4.572365 3.767394 6.169286 5.911616 3.399142 2.987553 2.429724 5.281512 7.789356 8.184104 1.689652 0.000000 2.359876 1.002409 3.096975 2.885649 4.848140 8.849455 4.253339 5.580068 3.692977 6.504395 4.627923 6.220835 4.060293 5.845051 6.336464 7.955352 5.224137 7.263668 3.338694 6.675287 7.267025 8.110834 8.497561 5.490958 5.784199 4.316712 8.717704 9.042526 0.000000 0.7626027 0.2923085 0.2287147 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= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7677 LenP2D= 25105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.20D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1157.71139969325 -1157.44054345593 0.270856237321 -1157.97992590972 -0.539382453791 -1158.24210481919 -0.262178909473 -1158.29084774381 -0.048742924613 -1158.31052413275 -0.019676388946 -1158.31149353880 -0.000969406052 -1158.31179888601 -0.000305347203 -1158.31185051596 -0.000051629953 -1158.31185631251 -0.000005796549 -1158.31185718230 -0.000000869792 -1158.31191536752 -0.000058185218 -1158.31191580729 -0.000000439769 -1158.31191564165 0.000000165634 -1158.31191587561 -0.000000233959 -1158.31191587944 -0.000000003828 -1158.31191588007 -0.000000000631 -1158.31191588019 -0.000000000121 -1158.31191588022 -0.000000000030 -1158.31191588023 -0.000000000008 -1158.31191588 20 1.156092451766e+03 -5.503979117499e+03 1.797890175292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.32208955e-01 8.46554244e-01 8.65080665e-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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.108426719 0.014639706 0.027541443 0.002252088 -0.076196750 0.042123362 -0.140904832 0.085222765 0.077036311 -0.023843648 -0.058380014 -0.160209584 0.029528913 0.006666037 -0.005596669 0.011004691 0.011527056 -0.022462066 -0.011214011 -0.012564879 -0.002641588 0.008661022 0.001046349 0.002373827 0.020986816 0.019865652 0.013069185 0.017923259 -0.014126488 0.010500217 -0.063287336 0.013729642 -0.004573610 -0.018619929 0.026974046 -0.001445285 0.017961678 -0.030533427 -0.011549609 0.039864176 0.008866254 0.004114902 0.010905125 0.004121405 0.002642582 0.004053054 -0.004805926 0.025281257 -0.011998764 -0.004760345 -0.003071712 0.006809795 -0.000241242 0.001254282 -0.010036148 0.002533287 0.002199209 -0.002888247 0.004990783 -0.000246059 0.007318254 -0.000067573 0.001945813 -0.001387208 0.007631888 0.000273026 0.003386465 -0.004139051 0.001302540 -0.001027843 -0.006212933 -0.000312474 0.001641705 0.004396480 -0.000134212 -0.008972902 -0.003287501 0.006286112 -0.002361561 0.010177719 -0.006354645 0.006751929 -0.007290391 -0.004811883 -0.000933258 0.000217454 0.005465330 0.160209584 0.033377575 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1158.41740517355 -1158.41743712186 -0.000031948312 -1158.41742527427 0.000011847595 -1158.41743792749 -0.000012653222 -1158.41743824858 -0.000000321091 -1158.41743837299 -0.000000124407 -1158.41743838934 -0.000000016346 -1158.41743839020 -0.000000000868 -1158.41743839022 -0.000000000014 -1158.41743839021 0.000000000005 -1158.41743839 10 1.153745654483e+03 -5.390480847936e+03 1.743128024936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.323488 -18.799704 -18.785465 -18.784595 -14.029580 -13.982856 -9.996632 -9.967600 -9.948963 -9.935804 -9.935367 -9.934512 -9.934085 -9.924328 -9.916531 -9.912154 -9.910918 -7.913491 -5.933119 -5.931977 -5.930879 -1.003808 -0.915706 -0.901323 -0.872944 -0.819289 -0.802055 -0.758470 -0.739350 -0.691171 -0.686256 -0.645186 -0.613621 -0.586587 -0.579735 -0.540930 -0.504218 -0.497812 -0.489641 -0.477519 -0.462010 -0.451669 -0.442657 -0.425645 -0.417302 -0.402003 -0.399319 -0.389102 -0.384951 -0.375579 -0.370251 -0.361077 -0.339393 -0.334374 -0.324712 -0.312696 -0.285808 -0.284702 -0.274440 -0.268833 -0.263349 -0.256344 -0.247514 -0.222783 -0.200313 -0.184960 -0.120232 -0.094691 -0.061747 -0.052586 -0.022918 -0.014063 0.006541 0.036564 0.050275 0.052862 0.056945 0.094594 0.100548 0.107433 0.120691 0.126445 0.136087 0.147724 0.152955 0.158919 0.160642 0.172070 0.187564 0.197304 0.203545 0.214241 0.223365 0.238596 0.245358 0.255753 0.274563 0.280968 0.282666 0.292667 0.304472 0.315500 0.326935 0.331923 0.337351 0.347061 0.348074 0.358810 0.359987 0.372915 0.373777 0.378164 0.384251 0.393649 0.400264 0.411893 0.414864 0.421114 0.430055 0.437075 0.453223 0.468155 0.493792 0.499536 0.504932 0.510045 0.515108 0.535979 0.555594 0.561972 0.576571 0.579019 0.600885 0.602818 0.611328 0.621718 0.634658 0.642573 0.661904 0.681428 0.700391 0.710566 0.730934 0.743589 0.769781 0.784022 0.795055 0.806346 0.823023 0.842839 0.860802 0.861106 0.885822 0.906481 0.938969 0.941556 0.948189 0.960206 0.978599 0.982137 1.009095 1.013424 1.021311 1.053353 1.086667 1.097651 1.129327 1.158191 1.171544 1.189741 1.202406 1.237114 1.260883 1.266685 1.342193 1.391950 1.421254 1.429031 1.462564 1.476864 1.611050 5.024134 5.066464 5.110111 7.353331 22.253789 22.473232 22.548098 22.571758 22.608047 22.618656 22.663299 22.700287 22.716304 22.756739 22.790286 31.462010 31.483189 41.356393 41.411229 41.461831 191.590767 121.098419 29.119323 29.118201 29.118302 22.045577 22.049760 15.956566 15.952936 15.954099 15.953206 15.958429 15.953961 15.953358 15.954151 15.955142 15.954455 15.953611 18.408788 17.471472 17.477028 17.477847 2.567524 2.757889 2.791689 1.928683 1.610385 1.710415 1.612861 1.798633 1.829194 1.720764 2.291294 1.543467 1.564948 1.640521 1.548951 1.574173 1.458644 1.563209 1.920650 1.389902 1.646302 1.572011 1.964508 1.674105 1.610862 1.374732 1.437553 1.307074 1.198743 1.997736 1.612184 1.284547 1.181469 1.457554 1.434235 1.265939 2.128422 2.144287 1.576615 2.255354 2.119029 2.458797 1.279350 1.503412 1.679582 3.239344 1.974149 2.530026 1.551925 1.944302 2.885519 2.619848 1.821120 1.460543 1.308758 1.362325 1.371179 1.381357 1.271457 1.559121 1.521461 1.295666 1.498621 1.534337 1.318991 1.443022 1.424720 1.442901 1.417918 1.390253 1.358436 1.297770 1.174077 1.709379 1.371800 1.770552 1.302445 1.575334 1.517742 1.697281 1.790561 1.813275 1.764137 1.791960 1.644138 2.100314 1.703839 1.802482 1.866711 1.744094 1.904106 1.668299 1.969646 2.565460 2.140597 1.940147 1.915895 2.209237 2.302469 2.254509 2.114631 2.056872 2.134427 2.116245 2.156706 2.097373 2.365286 2.592957 2.089413 1.899973 2.372194 2.559142 2.301060 2.258043 3.141365 2.791494 2.834177 2.320177 2.755004 2.307538 2.431662 2.330985 2.549826 2.222849 2.603528 2.380343 2.512921 2.606575 2.724554 2.668140 3.033914 2.727403 3.009268 2.936194 2.874463 3.080333 2.858772 2.785139 2.983398 2.865515 2.975851 2.939340 3.070116 2.856301 2.730668 3.056709 2.796403 2.842463 3.010032 3.064128 3.121787 3.674639 3.306950 3.626030 3.199250 4.470629 3.394099 3.133376 3.080917 4.863098 13.803752 13.883181 13.869790 29.730503 57.412659 57.407301 57.400582 57.410579 57.410188 57.394258 57.403030 57.404994 57.397567 57.391250 57.379407 80.073525 80.071505 105.861054 105.854906 105.851431 495.381907 1.153745654483D+03 PT6216.900S 2017-07-29T01:50:17.000+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 S O O O N N C C C C C C C C C C C H H H H H H H H H H H H 1.134332 -0.579123 -0.566895 -0.504506 -0.699174 -0.478901 0.441985 0.259636 -0.591340 0.296833 0.597987 -0.414594 -0.397360 -0.501219 -0.414783 -0.630086 -0.305043 0.251642 0.303156 0.241131 0.242599 0.227906 0.244152 0.237423 0.309351 0.360440 0.261002 0.265945 0.407502 0.00000 -13.98286 -9.99663 -9.96760 -9.94896 -9.93580 -9.93537 -9.93451 -9.93408 -9.92433 -9.91653 -9.91215 -9.91092 -7.91349 -5.93312 -5.93198 -5.93088 -1.00381 -0.91571 -0.90132 -0.87294 -0.81929 -0.80206 -0.75847 -0.73935 -0.69117 -0.68626 -0.64519 -0.61362 -0.58659 -0.57974 -0.54093 -0.50422 -0.49781 -0.48964 -0.47752 -0.46201 -0.45167 -0.44266 -0.42565 -0.41730 -0.40200 -0.39932 -0.38910 -0.38495 -0.37558 -0.37025 -0.36108 -0.33939 -0.33437 -0.32471 -0.31270 -0.28581 -0.28470 -0.27444 -0.26883 -0.26335 -0.25634 -0.24751 -0.22278 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.32349 -18.79970 -18.78547 -18.78460 -14.02958 -13.98286 -9.99663 -9.96760 -9.94896 -9.93580 -9.93537 -9.93451 -9.93408 -9.92433 -9.91653 -9.91215 -9.91092 -7.91349 -5.93312 -5.93198 -5.93088 -1.00381 -0.91571 -0.90132 -0.87294 -0.81929 -0.80206 -0.75847 -0.73935 -0.69117 -0.68626 -0.64519 -0.61362 -0.58659 -0.57974 -0.54093 -0.50422 -0.49781 -0.48964 -0.47752 -0.46201 -0.45167 -0.44266 -0.42565 -0.41730 -0.40200 -0.39932 -0.38910 -0.38495 -0.37558 -0.37025 -0.36108 -0.33939 -0.33437 -0.32471 -0.31270 -0.28581 -0.28470 -0.27444 -0.26883 -0.26335 -0.25634 -0.24751 -0.22278 -0.20031 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74107 1.22731 0.97850 1.00447 1.15273 0.58579 1.79730 1.79680 1.79536 0.20879 0.20865 0.20988 0.70600 0.70020 0.66844 0.44246 0.36496 0.45896 1.13267 0.85918 0.96573 0.96056 1.17920 1.16674 0.98770 0.46013 0.43539 0.40817 1.13282 0.85893 0.97615 1.00984 0.99207 1.07848 1.20565 0.38826 0.40133 0.49982 1.13288 0.85886 0.98263 1.01674 1.24684 0.96729 1.04384 0.49200 0.35998 0.39426 1.15906 0.83131 0.81623 0.77207 0.99268 0.98229 1.17601 0.21734 0.22691 0.51923 1.15934 0.83115 0.83900 0.74727 1.15393 0.99413 0.91845 0.49505 0.22172 0.17152 1.17436 0.81376 0.75394 0.46150 0.88649 0.93523 0.77703 -0.37746 -0.12774 0.19105 1.17431 0.81378 0.74766 0.49906 0.90737 0.90580 0.80382 -0.19224 -0.11635 0.21397 1.17429 0.81383 0.72179 0.72915 0.79012 0.86274 0.94945 0.03514 0.13542 0.29603 1.17442 0.81381 0.75751 0.40863 0.89626 0.92341 0.75293 -0.21166 -0.05912 0.21688 1.17442 0.81396 0.76891 0.32788 0.88300 0.90698 0.76999 -0.06938 -0.30373 0.15638 1.17438 0.81393 0.75535 0.56003 0.94740 0.92717 0.73863 0.14525 0.10582 0.23821 1.17433 0.81400 0.75077 0.56680 0.95596 0.90450 0.76788 0.18078 0.05682 0.23320 1.17432 0.81406 0.74585 0.56160 0.90242 0.92605 0.80511 0.12156 0.16877 0.26074 1.17438 0.81405 0.75100 0.55905 0.93011 0.92037 0.76801 0.19746 0.06668 0.25961 1.17429 0.81420 0.72519 0.70013 0.88901 0.92501 0.82785 0.16650 0.25407 0.11283 1.17441 0.81408 0.75613 0.53346 0.91760 0.94479 0.74147 -0.01925 0.15465 0.23895 0.51749 0.23666 0.51068 0.21206 0.51371 0.25545 0.51574 0.24750 0.51595 0.26442 0.51566 0.24409 0.51554 0.25316 0.49424 0.18842 0.46422 0.15630 0.50375 0.22548 0.50188 0.22646 0.47512 0.14703 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 S O O O N N C C C C C C C C C C C H H H H H H H H H H H H 0.952314 -0.555472 -0.543352 -0.495311 -0.693115 -0.531542 0.511853 0.242824 -0.507941 0.326926 0.571596 -0.406156 -0.405057 -0.480463 -0.440714 -0.589099 -0.256295 0.245859 0.277259 0.230846 0.236767 0.219639 0.240244 0.231299 0.317338 0.379478 0.270771 0.271658 0.377847 0.00000 7.82505790e-01 1.03197825e+00 4.03621162e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9889 2.6230 1.0259 3.4480 -117.0525 -88.8243 -113.7681 -9.7715 -7.3827 -3.2472 -10.5042 17.7240 -7.2198 -9.7715 -7.3827 -3.2472 31.8057 51.4202 -5.4262 -9.9167 -30.7028 34.7983 32.6590 11.1795 18.2743 20.6451 -4713.6690 -1326.8095 -330.1230 -266.3793 -75.6362 -180.0811 -21.5898 -9.1692 -16.9952 -867.8937 -740.5647 -346.8241 -44.6217 -40.5942 -9.5809 0 -1158.4174384 5.63E-9 3.504E-5 -7.8096379,13.1773658,-5.3677279,-7.2648993,-5.4888268,-2.4142121 C01 [X(C11H12N2O3S1)] 0.7825058 1.0319783 0.4036212 @ 0.000046097 0.000027281 0.000112827 -0.000023352 0.000010856 -0.000053463 -0.000070056 0.000119574 -0.000022500 0.000030476 -0.000041967 -0.000073483 -0.000051069 -0.000098984 -0.000032213 0.000003324 0.000017673 0.000009489 -0.000024528 0.000003002 -0.000013050 0.000010371 0.000053850 0.000005106 -0.000025487 -0.000119168 0.000006247 -0.000000975 0.000015374 0.000002592 0.000044619 0.000013531 0.000075053 0.000015023 -0.000038486 0.000020113 0.000009604 -0.000006227 0.000021515 -0.000056322 0.000010600 -0.000062293 -0.000017772 -0.000008233 -0.000006204 -0.000009112 -0.000022721 0.000006027 0.000025634 0.000017392 0.000005957 0.000000874 -0.000002559 -0.000011346 0.000027566 0.000008766 -0.000001109 0.000008636 -0.000004462 0.000000770 0.000000515 0.000000086 -0.000000520 0.000008903 -0.000010534 -0.000005441 -0.000000531 -0.000002521 0.000006000 0.000000747 0.000002629 0.000009089 -0.000021096 0.000010651 -0.000016212 0.000038709 0.000027124 0.000003095 -0.000016657 -0.000009489 -0.000002603 0.000010633 -0.000004200 0.000008629 0.000035224 0.000031162 0.000007929 240.19429999999988 AuxInfo=1/0/N:17,15,13,12,14,16,10,8,7,11,9,6,5,2,3,4,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:29SOO1O1NNC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s1s7;s8;s5s9;s8;s7;s11s12;s10;s6s10;s13s15;s12;s13;s14;s15;s16;s16;s17;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000104072 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H12N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.19429999999988 0 1 AuxInfo=1/0/N:17,15,13,12,14,16,10,8,7,11,9,6,5,2,3,4,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:29SOO1O1NNC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s1s7;s8;s5s9;s8;s7;s11s12;s10;s6s10;s13s15;s12;s13;s14;s15;s16;s16;s17;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32518.inp" -scrdir="/scratch/" chk=000104072-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 000104072 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000184 0.000058 0.032468 0.008975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.620757e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1335.1897563547 202 468 202 66 66 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 29 29 29 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 0 240.19429999999988 AuxInfo=1/0/N:17,15,13,12,14,16,10,8,7,11,9,6,5,2,3,4,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:29SOO1O1NNC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s1s7;s8;s5s9;s8;s7;s11s12;s10;s6s10;s13s15;s12;s13;s14;s15;s16;s16;s17;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.869298 0.000000 1.633089 2.832996 0.000000 1.619089 2.803837 2.761190 0.000000 3.145190 4.089917 2.688736 4.577528 0.000000 7.337983 7.963157 8.412580 7.642425 6.983305 0.000000 2.847794 3.395381 4.194414 3.379625 3.817448 4.625595 0.000000 4.193566 4.661339 5.357642 4.793402 4.288843 3.324736 1.453354 0.000000 1.863336 2.813856 2.878829 2.948669 2.491420 5.638360 1.446872 2.480668 0.000000 5.358111 5.650343 6.666503 5.686828 5.730055 2.549422 2.511614 1.441900 3.810157 0.000000 2.824654 3.730934 3.123471 4.130050 1.374964 5.738471 2.532972 2.916196 1.423227 4.357991 0.000000 4.664921 5.244189 5.457296 5.567909 3.696899 3.446258 2.479787 1.437441 2.801723 2.512401 2.471677 0.000000 3.161365 3.423609 4.749866 3.085214 5.033461 5.174936 1.433047 2.478860 2.543322 2.862511 3.855826 3.781651 0.000000 4.154835 4.884570 4.566869 5.316707 2.420852 4.713791 2.866285 2.470512 2.433579 3.785638 1.446424 1.380968 4.298508 0.000000 5.485384 5.622617 6.979069 5.479909 6.553543 3.479481 2.857275 2.451201 4.302523 1.401890 5.193284 3.777103 2.456626 4.921399 0.000000 6.758078 7.064009 7.949821 7.160757 6.633276 1.483151 3.927533 2.596829 5.076207 1.534303 5.315026 2.996988 4.395365 4.376870 2.536204 0.000000 4.555756 4.641595 6.146992 4.320089 6.258447 4.709052 2.455383 2.830014 3.805152 2.455403 4.987695 4.266829 1.397501 5.122378 1.422833 3.854363 0.000000 5.759246 6.278202 6.508491 6.637309 4.550628 2.916938 3.473892 2.191756 3.896176 2.740313 3.449582 1.094717 4.665130 2.130092 4.132329 2.613453 4.912188 0.000000 2.709168 2.920587 4.334947 2.279015 5.207266 6.227923 2.196932 3.476835 2.806605 3.953647 4.225241 4.671300 1.091583 4.960881 3.438673 5.485825 2.153656 5.627900 0.000000 5.006145 5.730313 5.136862 6.247071 2.614247 5.193455 3.962298 3.462907 3.422087 4.666918 2.182174 2.155508 5.394453 1.096069 5.894073 4.998746 6.190951 2.456241 6.041870 0.000000 6.541861 6.599603 8.058102 6.434491 7.630894 3.608778 3.953701 3.448194 5.399086 2.164499 6.264642 4.671028 3.441930 5.899143 1.096577 2.724379 2.184581 4.845028 4.330643 6.820847 0.000000 6.981733 7.169933 8.051578 7.609985 6.458061 2.104815 4.250848 2.841241 5.215225 2.191732 5.217641 2.804456 4.935902 4.112564 3.349180 1.105236 4.574323 2.160577 6.016495 4.567317 3.612732 0.000000 7.505141 7.653616 8.797589 7.794156 7.630379 2.098058 4.660858 3.469128 5.924813 2.156245 6.292440 4.041296 4.853441 5.419993 2.605841 1.104627 4.023468 3.668069 5.917611 6.059033 2.342830 1.764709 0.000000 5.132922 5.080390 6.759293 4.623254 7.180934 5.545715 3.444575 3.925429 4.694813 3.440661 5.962698 5.362194 2.156427 6.192833 2.182388 4.717648 1.095456 5.991233 2.467636 7.269101 2.506516 5.490634 4.694516 0.000000 4.160764 5.023838 3.573085 5.577988 1.016844 7.221344 4.605700 4.831357 3.389584 6.245679 2.072834 3.963845 5.905049 2.586247 7.208680 6.960443 7.060204 4.630644 6.163069 2.332676 8.258129 6.664171 7.995331 8.028719 0.000000 2.706348 3.719582 1.807435 4.126575 1.030650 7.776119 4.172038 4.920739 2.733132 6.351087 2.088591 4.548691 5.192280 3.363193 7.012019 7.392630 6.516506 5.475253 5.148110 3.643088 8.106475 7.295437 8.351918 7.341752 1.779929 0.000000 7.021183 7.809257 7.938857 7.426447 6.336904 1.025593 4.486910 3.201863 5.278362 2.881604 5.182232 2.980196 5.264520 4.089445 4.000451 2.120649 5.062744 2.414866 6.280107 4.455900 4.349534 2.447919 2.988842 5.989514 6.491797 7.167090 0.000000 7.502917 8.216438 8.648165 7.589822 7.469327 1.025656 4.842937 3.731299 5.935969 2.837746 6.207833 4.110632 5.170362 5.342898 3.409991 2.110007 4.572365 3.767394 6.169286 5.911616 3.399142 2.987553 2.429724 5.281512 7.789356 8.184104 1.689652 0.000000 2.359876 1.002409 3.096974 2.885649 4.848140 8.849455 4.253339 5.580068 3.692977 6.504395 4.627923 6.220835 4.060293 5.845051 6.336465 7.955353 5.224137 7.263668 3.338694 6.675287 7.267025 8.110833 8.497561 5.490958 5.784198 4.316712 8.717705 9.042526 0.000000 C11H12N2O3S 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 0 240.19429999999988 AuxInfo=1/0/N:17,15,13,12,14,16,10,8,7,11,9,6,5,2,3,4,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:29SOO1O1NNC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s1s7;s8;s5s9;s8;s7;s11s12;s10;s6s10;s13s15;s12;s13;s14;s15;s16;s16;s17;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7626028 0.2923085 0.2287147 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= 8515 NPrTT= 43170 LenC2= 7677 LenP2D= 25105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.20D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1157.77316640916 -1157.12973007706 0.643436332095 -1157.69680660978 -0.567076532713 -1156.99593796858 0.700868641197 -1156.35647382187 0.639464146712 -1158.39054556105 -2.034071739184 -1158.35078454782 0.039761013229 -1158.40528167862 -0.054497130795 -1158.41687318978 -0.011591511163 -1158.41730118886 -0.000427999075 -1158.41740664541 -0.000105456557 -1158.41741205414 -0.000005408730 -1158.41746223892 -0.000050184781 -1158.41746194612 0.000000292802 -1158.41746243123 -0.000000485105 -1158.41746261590 -0.000000184674 -1158.41746276768 -0.000000151777 -1158.41746277493 -0.000000007253 -1158.41746277507 -0.000000000140 -1158.41746277510 -0.000000000031 -1158.41746277511 -0.000000000005 -1158.41746277513 -0.000000000022 -1158.41746278 22 1.153745521864e+03 -5.390480625494e+03 1.743127884500e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388087. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.97D-15 1.11D-09 XBig12= 7.44D+02 1.31D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.97D-15 1.11D-09 XBig12= 1.99D+02 2.55D+00. 87 vectors produced by pass 2 Test12= 9.97D-15 1.11D-09 XBig12= 1.01D+00 1.30D-01. 87 vectors produced by pass 3 Test12= 9.97D-15 1.11D-09 XBig12= 6.80D-04 2.38D-03. 70 vectors produced by pass 4 Test12= 9.97D-15 1.11D-09 XBig12= 1.68D-07 4.23D-05. 14 vectors produced by pass 5 Test12= 9.97D-15 1.11D-09 XBig12= 1.85D-11 5.86D-07. 3 vectors produced by pass 6 Test12= 9.97D-15 1.11D-09 XBig12= 4.84D-15 5.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 435 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.663 -15.717 208.744 3.077 1.411 94.505 474.512 -73.556 530.499 20.315 16.727 201.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1875.200S 2017-07-29T01:58:41.000+02:00 -88.32350 -18.79970 -18.78547 -18.78460 -14.02958 -13.98286 -9.99663 -9.96761 -9.94896 -9.93580 -9.93537 -9.93451 -9.93409 -9.92433 -9.91653 -9.91215 -9.91091 -7.91350 -5.93313 -5.93198 -5.93089 -1.00381 -0.91571 -0.90133 -0.87294 -0.81929 -0.80205 -0.75847 -0.73935 -0.69117 -0.68626 -0.64519 -0.61362 -0.58659 -0.57974 -0.54093 -0.50422 -0.49781 -0.48964 -0.47752 -0.46201 -0.45167 -0.44266 -0.42565 -0.41730 -0.40200 -0.39932 -0.38910 -0.38495 -0.37558 -0.37025 -0.36108 -0.33939 -0.33437 -0.32471 -0.31270 -0.28581 -0.28470 -0.27444 -0.26883 -0.26335 -0.25634 -0.24752 -0.22278 -0.20031 -0.18496 -0.12023 -0.09469 -0.06175 -0.05259 -0.02292 -0.01407 0.00653 0.03656 0.05028 0.05286 0.05695 0.09459 0.10055 0.10743 0.12069 0.12645 0.13609 0.14772 0.15295 0.15891 0.16064 0.17207 0.18756 0.19730 0.20353 0.21424 0.22337 0.23860 0.24535 0.25573 0.27457 0.28097 0.28265 0.29266 0.30446 0.31550 0.32693 0.33194 0.33734 0.34707 0.34808 0.35880 0.35997 0.37292 0.37377 0.37817 0.38425 0.39365 0.40026 0.41189 0.41485 0.42112 0.43005 0.43708 0.45323 0.46816 0.49379 0.49954 0.50493 0.51005 0.51510 0.53599 0.55560 0.56199 0.57657 0.57901 0.60088 0.60282 0.61133 0.62172 0.63467 0.64258 0.66190 0.68143 0.70040 0.71056 0.73094 0.74359 0.76980 0.78401 0.79509 0.80633 0.82301 0.84283 0.86078 0.86110 0.88583 0.90648 0.93895 0.94155 0.94819 0.96019 0.97859 0.98213 1.00909 1.01341 1.02130 1.05335 1.08666 1.09764 1.12935 1.15820 1.17152 1.18975 1.20239 1.23712 1.26089 1.26669 1.34220 1.39194 1.42126 1.42901 1.46256 1.47685 1.61106 5.02412 5.06644 5.11008 7.35331 22.25379 22.47323 22.54810 22.57176 22.60805 22.61865 22.66330 22.70029 22.71630 22.75674 22.79029 31.46201 31.48319 41.35640 41.41123 41.46183 191.59075 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 S O O O N N C C C C C C C C C C C H H H H H H H H H H H H 0.952280 -0.555469 -0.543329 -0.495292 -0.693080 -0.531509 0.511907 0.243020 -0.508273 0.326821 0.571704 -0.406231 -0.405022 -0.480423 -0.440721 -0.589243 -0.256249 0.245913 0.277259 0.230857 0.236758 0.219688 0.240269 0.231286 0.317327 0.379476 0.270782 0.271656 0.377841 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 S O O O N N C C C C C C C C C C C 0.952280 -0.177627 -0.543329 -0.495292 0.003723 0.010928 0.511907 0.243020 -0.508273 0.326821 0.571704 -0.160319 -0.127764 -0.249567 -0.203963 -0.129286 -0.024963 0.00000 8.44874019e-01 9.77119563e-01 4.14135050e-01 2.39663358e+02 -1.57171882e+01 2.08743705e+02 3.07691431e+00 1.41119600e+00 9.45045311e+01 -5.5031 -0.0024 -0.0022 -0.0013 6.0587 7.2905 40.4192 49.1256 87.8134 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.3428 49.0591 87.7581 106.9817 124.9434 156.2547 172.3004 179.0144 197.6081 224.0510 252.6448 267.4292 292.1204 298.4757 325.4468 339.5370 343.8369 378.6982 435.2581 447.4090 461.6925 472.1230 490.9536 525.1172 528.7710 552.4314 565.7424 611.0848 652.4915 687.0351 720.1062 755.4270 756.0854 772.7853 809.7631 818.9118 827.0212 851.7913 873.3732 910.6057 929.6363 972.4933 978.0998 985.7518 1002.4494 1040.0262 1063.2197 1086.0869 1103.9368 1137.9939 1179.5687 1195.0202 1239.2735 1263.9379 1313.1356 1327.7575 1333.6116 1363.3757 1380.8999 1405.0939 1446.0720 1475.0091 1485.0631 1511.9391 1568.5199 1605.3543 1622.6931 1648.4512 1652.7891 3005.2129 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