Gaussian 09 GINC-KIMIK2034 CBGUSER 000023539 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.164 0 1 AuxInfo=1/0/N:11,9,10,7,8,4,5,6,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:19SNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s4;s5;s7;s8s9;s1;s2;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17373.inp" -scrdir="/scratch/" chk=000023539.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 000023539 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 4 5 7 7 8 8 9 9 10 11 11 11 6 11 4 6 12 5 6 5 7 8 9 13 10 14 10 15 16 17 18 19 1.7226 1.8282 1.3711 1.3671 1.0112 1.376 1.3141 1.3921 1.3953 1.4051 1.3988 1.084 1.4005 1.0853 1.397 1.0873 1.087 1.0932 1.0932 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 6 5 2 2 5 3 3 4 1 1 2 4 4 9 5 5 10 7 7 10 8 8 9 1 1 1 17 17 18 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 6 12 12 6 5 7 7 4 8 8 2 3 3 9 13 13 10 14 14 10 15 15 9 16 16 17 18 19 18 19 19 103.5639 107.7768 126.1718 126.0514 105.0461 104.4002 132.2781 123.3217 110.8187 130.0083 119.173 120.601 127.4408 111.9581 116.7411 121.8683 121.3906 118.5037 121.0487 120.4475 121.2617 119.319 119.4193 120.9988 119.4369 119.5643 110.1277 110.1279 109.1082 109.6002 108.9231 108.9257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 6 6 6 12 12 4 4 12 12 6 6 5 5 2 2 7 7 2 2 5 5 3 3 4 4 4 4 13 13 5 5 14 14 7 7 15 15 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 6 6 11 11 11 4 4 4 4 6 6 6 6 5 5 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 2 3 17 18 19 5 7 5 7 1 3 1 3 4 8 1 2 3 8 3 8 9 13 9 13 10 14 10 14 10 15 10 15 9 16 9 16 8 16 8 16 -179.9706 -0.0096 60.4915 -60.4949 179.9967 0.0137 -179.992 179.9865 -0.0193 179.9427 -0.0239 -0.0302 -179.9967 -0.0137 179.9922 -179.9409 0.0229 -0.0002 179.9946 -179.9951 -0.0003 179.9976 0.0099 -0.0091 -179.9968 179.9892 -0.0031 -0.0044 -179.9967 0.0238 -179.9952 -179.9884 -0.0074 0.0192 179.9974 -179.9885 -0.0102 -0.0296 179.9921 179.9894 0.0111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 114 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 19 19 19 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= 3741 NPrTT= 18782 LenC2= 3498 LenP2D= 12201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.53D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.01395 0.02049 0.02071 0.02076 0.02085 0.02100 0.02103 0.02115 0.02117 0.02127 0.02132 0.02139 0.02389 0.09913 0.10369 0.11738 0.16000 0.16000 0.16000 0.16000 0.16045 0.16075 0.16109 0.19336 0.22022 0.22645 0.23836 0.24624 0.24920 0.25076 0.29206 0.31389 0.34446 0.34459 0.34615 0.35140 0.35172 0.35378 0.35536 0.39560 0.41725 0.43908 0.45526 0.45775 0.45839 0.46140 0.47274 0.50531 0.50757 0.62265 RFO step: Lambda=-5.27182821D-06. 1 2 0.00089448 0.00000032 0.00000078 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.40942 3.55458 2.66193 2.65114 1.92451 2.67995 2.53239 2.71879 2.66063 2.66867 2.67166 2.06949 2.66770 2.06796 2.69209 2.07036 2.07045 2.07586 2.07586 2.08050 1.71506 1.86824 2.21340 2.20154 1.82921 1.82770 2.31597 2.13951 1.92533 2.26624 2.09161 2.10670 2.20219 1.97430 2.03610 2.13459 2.11249 2.05880 2.10048 2.12391 2.12038 2.08162 2.08118 2.11996 2.08520 2.07802 1.90795 1.90795 1.84147 1.91739 1.94363 1.94363 3.14152 0.00000 1.04969 -1.04969 -3.14159 -0.00001 3.14158 -3.14158 0.00001 -3.14152 0.00001 0.00005 3.14158 0.00000 -3.14159 3.14152 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14158 -0.00001 0.00001 3.14158 3.14157 -0.00001 -0.00002 3.14159 0.00000 3.14158 -3.14158 0.00000 0.00002 -3.14158 -3.14158 0.00000 -0.00001 3.14159 -3.14159 0.00000 -0.00033 0.00044 -0.00066 -0.00085 -0.00008 -0.00021 -0.00092 -0.00068 0.00017 -0.00013 -0.00026 -0.00007 0.00012 -0.00008 -0.00011 -0.00004 -0.00013 -0.00010 -0.00010 -0.00023 -0.00001 -0.00001 -0.00001 0.00002 -0.00026 -0.00008 -0.00001 0.00009 0.00004 -0.00012 0.00008 -0.00018 -0.00013 0.00031 -0.00005 0.00008 -0.00003 -0.00008 0.00006 0.00002 -0.00002 -0.00009 0.00011 -0.00002 -0.00004 0.00006 -0.00015 -0.00015 -0.00002 0.00020 0.00005 0.00005 0.00000 0.00000 0.00003 -0.00003 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 0.00107 0.00117 0.00014 -0.00026 -0.00004 0.00038 -0.00016 -0.00020 -0.00017 -0.00010 0.00005 -0.00005 -0.00006 -0.00002 -0.00015 -0.00005 -0.00003 -0.00010 -0.00010 -0.00011 -0.00040 -0.00004 0.00025 -0.00020 0.00010 0.00017 0.00009 -0.00026 -0.00027 0.00000 0.00027 0.00013 -0.00017 0.00004 0.00010 -0.00004 -0.00006 -0.00004 -0.00007 0.00011 0.00008 0.00003 -0.00011 -0.00015 0.00018 -0.00003 -0.00059 -0.00059 -0.00023 0.00034 0.00051 0.00051 0.00000 0.00000 -0.00016 0.00016 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 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00120 0.00170 -0.00128 -0.00163 -0.00013 -0.00041 -0.00141 -0.00122 0.00048 -0.00022 -0.00054 -0.00013 0.00036 -0.00020 -0.00006 -0.00008 -0.00035 -0.00024 -0.00024 -0.00063 -0.00011 -0.00024 -0.00005 0.00029 -0.00107 -0.00018 -0.00015 0.00032 0.00044 -0.00062 0.00019 -0.00069 -0.00035 0.00105 -0.00028 0.00051 -0.00024 -0.00034 0.00030 0.00004 -0.00001 -0.00069 0.00070 0.00011 -0.00042 0.00031 -0.00073 -0.00073 -0.00030 0.00135 0.00015 0.00015 0.00006 -0.00002 0.00038 -0.00038 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00007 0.00000 -0.00005 0.00002 0.00001 0.00000 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00013 0.00287 -0.00114 -0.00188 -0.00018 -0.00003 -0.00157 -0.00142 0.00031 -0.00032 -0.00049 -0.00019 0.00030 -0.00023 -0.00021 -0.00013 -0.00037 -0.00034 -0.00034 -0.00074 -0.00051 -0.00028 0.00020 0.00008 -0.00096 -0.00001 -0.00006 0.00007 0.00017 -0.00062 0.00045 -0.00056 -0.00052 0.00109 -0.00018 0.00048 -0.00030 -0.00038 0.00023 0.00014 0.00007 -0.00066 0.00059 -0.00004 -0.00024 0.00028 -0.00132 -0.00132 -0.00053 0.00168 0.00065 0.00065 0.00006 -0.00002 0.00022 -0.00021 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00007 0.00000 -0.00005 0.00002 0.00001 0.00000 0.00007 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 3.40929 3.55745 2.66079 2.64926 1.92434 2.67992 2.53082 2.71737 2.66094 2.66835 2.67117 2.06931 2.66800 2.06773 2.69188 2.07024 2.07008 2.07552 2.07552 2.07976 1.71455 1.86796 2.21359 2.20163 1.82824 1.82769 2.31592 2.13958 1.92550 2.26562 2.09207 2.10614 2.20167 1.97538 2.03593 2.13506 2.11220 2.05842 2.10072 2.12405 2.12045 2.08096 2.08177 2.11992 2.08496 2.07830 1.90662 1.90662 1.84094 1.91906 1.94429 1.94429 3.14158 -0.00001 1.04991 -1.04990 -3.14159 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00001 -3.14158 0.00001 -3.14159 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14159 -3.14159 0.00001 0.00001 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000919 0.000192 0.002974 0.000894 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.332903e-06 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 1 1 2 2 2 3 3 4 4 5 7 7 8 8 9 9 10 11 11 11 6 11 4 6 12 5 6 5 7 8 9 13 10 14 10 15 16 17 18 19 1.8042 1.881 1.4086 1.4029 1.0184 1.4182 1.3401 1.4387 1.4079 1.4122 1.4138 1.0951 1.4117 1.0943 1.4246 1.0956 1.0956 1.0985 1.0985 1.101 -DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002 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 6 4 4 6 5 2 2 5 3 3 4 1 1 2 4 4 9 5 5 10 7 7 10 8 8 9 1 1 1 17 17 18 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 6 12 12 6 5 7 7 4 8 8 2 3 3 9 13 13 10 14 14 10 15 15 9 16 16 17 18 19 18 19 19 98.2659 107.0425 126.8184 126.1391 104.8058 104.7194 132.6954 122.5852 110.3134 129.846 119.8406 120.705 126.1761 113.1189 116.6602 122.3029 121.0369 117.9603 120.3489 121.6908 121.4889 119.2681 119.243 121.4649 119.4732 119.0619 109.3172 109.3173 105.5086 109.8581 111.3621 111.362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 11 11 6 6 6 6 6 12 12 4 4 12 12 6 6 5 5 2 2 7 7 2 2 5 5 3 3 4 4 4 4 13 13 5 5 14 14 7 7 15 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 6 6 11 11 11 4 4 4 4 6 6 6 6 5 5 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 2 3 17 18 19 5 7 5 7 1 3 1 3 4 8 1 2 3 8 3 8 9 13 9 13 10 14 10 14 10 15 10 15 9 16 9 16 8 16 8 179.996 0.0002 60.1426 -60.1426 -179.9999 -0.0003 -180.0005 180.0006 0.0005 -179.996 0.0003 0.0031 -180.0006 0.0 -179.9999 179.9959 -0.0002 0.0002 -179.9999 180.0003 0.0002 180.0005 -0.0004 0.0004 -180.0005 -180.0011 -0.0005 -0.0009 179.9997 -0.0002 179.9993 180.0006 0.0002 0.001 180.0008 -179.9995 0.0002 -0.0005 -180.0002 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.164 AuxInfo=1/0/N:11,9,10,7,8,4,5,6,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:19SNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s4;s5;s7;s8s9;s1;s2;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.689567 0.000000 2.728831 2.222514 0.000000 3.855429 1.371146 2.278793 0.000000 3.829078 2.183407 1.376026 1.392067 0.000000 1.722550 1.367116 1.314143 2.212163 2.135245 0.000000 5.176853 2.530059 3.608737 1.395347 2.453352 3.589774 0.000000 5.173026 3.517713 2.520674 2.412272 1.405102 3.516767 2.844153 0.000000 6.212770 3.716169 4.150640 2.379079 2.790782 4.521578 1.398779 2.434796 0.000000 6.213618 4.094138 3.737704 2.752063 2.411232 4.495739 2.436417 1.400536 1.396952 0.000000 1.828154 4.102714 3.040108 4.952529 4.405893 2.790419 6.346794 5.501318 7.125608 6.773963 0.000000 2.915961 1.011200 3.188568 2.130544 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1S 2S 19 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74099 1.22744 0.97662 1.00813 1.08082 0.78810 1.79045 1.79663 1.81128 0.21158 0.21067 0.20886 0.60631 0.68506 0.86499 0.27877 0.50023 0.92774 1.15906 0.83112 0.82958 0.70506 0.98442 1.00595 1.17115 0.06365 0.16978 0.45381 1.15964 0.83039 0.87692 0.73138 0.95458 1.09332 0.91856 -0.04462 0.16665 0.30102 1.17424 0.81393 0.76332 0.24988 0.87725 0.91878 0.84695 -0.09822 -0.01447 0.20322 1.17424 0.81390 0.76489 0.33977 0.88257 0.92762 0.83611 -0.05834 0.08017 0.21953 1.17422 0.81414 0.77591 0.46333 0.89996 0.86984 0.86345 -0.02754 0.21452 0.23561 1.17429 0.81415 0.74566 0.51947 0.90404 0.94380 0.80251 0.03427 0.18271 0.25503 1.17435 0.81407 0.75213 0.54021 0.91607 0.94830 0.76431 0.00848 0.19158 0.23669 1.17437 0.81415 0.75464 0.50904 0.93552 0.91933 0.77076 0.11560 -0.02561 0.24951 1.17436 0.81415 0.75359 0.50751 0.93020 0.92414 0.77468 0.08489 0.01414 0.25496 1.17421 0.81435 0.72875 0.81181 0.92633 0.82204 0.97885 0.19690 0.12214 0.26082 0.49253 0.19136 0.51958 0.24479 0.51777 0.23545 0.51978 0.25139 0.51972 0.25041 0.50713 0.20526 0.50714 0.20524 0.50763 0.24172 0.7279 1.7667 -0.0019 1.9108 -60.4229 -63.5895 -75.7646 -2.8534 -0.0026 0.0020 6.1694 3.0029 -9.1722 -2.8534 -0.0026 0.0020 -53.5039 5.4461 0.0183 -33.4589 -27.0767 -0.0256 -20.6364 -5.4165 0.0028 0.0080 -2211.9865 -441.7166 -90.5104 -123.3169 -0.0275 -13.4036 0.0050 0.0238 0.0087 -491.1433 -473.1263 -107.7493 0.0052 0.0121 -17.2001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 AuxInfo=1/0/N:11,9,10,7,8,4,5,6,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:19SNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s4;s5;s7;s8s9;s1;s2;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.794313 0.000000 2.811615 2.289187 0.000000 3.986209 1.408633 2.344728 0.000000 3.956404 2.254782 1.418168 1.438720 0.000000 1.804188 1.402925 1.340084 2.260713 2.185939 0.000000 5.324706 2.579977 3.682939 1.407945 2.496808 3.652938 0.000000 5.301806 3.597372 2.563574 2.467017 1.412197 3.573265 2.899923 0.000000 6.361344 3.777482 4.217664 2.401535 2.817597 4.585496 1.413780 2.474226 0.000000 6.351536 4.165976 3.788452 2.789971 2.420037 4.554275 2.476339 1.411687 1.424591 0.000000 1.881003 4.147333 2.969815 4.978319 4.382459 2.787306 6.386247 5.458927 7.138274 6.749318 0.000000 3.014214 1.018408 3.259151 2.177341 3.248959 2.165770 2.981765 4.547255 4.335820 4.958584 4.663377 0.000000 5.737018 2.950411 4.541627 2.197627 3.497490 4.242310 1.095129 3.995024 2.189664 3.471057 7.029023 2.978045 0.000000 5.686691 4.433819 2.877404 3.463247 2.180251 4.109704 3.994233 1.094317 3.472797 2.193970 5.474743 5.428419 5.089339 0.000000 7.385968 4.718065 5.312620 3.400600 3.912892 5.632511 2.171088 3.455135 1.095590 2.180526 8.225044 5.146284 2.514109 4.365331 0.000000 7.372385 5.259963 4.713982 3.885324 3.416493 5.589045 3.456042 2.171468 2.178586 1.095635 7.630275 6.051409 4.359966 2.525743 2.492013 0.000000 2.472228 4.302270 2.841709 4.954710 4.207014 2.947612 6.336541 5.154424 6.970571 6.473862 1.098497 4.922997 7.053240 5.075869 8.056962 7.297275 0.000000 2.472229 4.302236 2.841707 4.954654 4.206972 2.947613 6.336467 5.154373 6.970488 6.473788 1.098498 4.922959 7.053162 5.075833 8.056870 7.297196 1.798112 0.000000 2.420273 5.035922 4.062988 5.986761 5.470123 3.745609 7.390445 6.559802 8.202292 7.847160 1.100955 5.412245 7.968042 6.554812 9.283392 8.731185 1.816554 1.816554 0.000000 2.9338244 0.5423650 0.4590986 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= 131 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 18782 LenC2= 3494 LenP2D= 12128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 7.06D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -816.338607634588 -816.320085234310 0.018522400278 -816.518120893467 -0.198035659158 -816.531277279337 -0.013156385870 -816.568045244767 -0.036767965429 -816.570033641820 -0.001988397054 -816.570237672124 -0.000204030304 -816.570250809978 -0.000013137853 -816.570254061285 -0.000003251307 -816.570208661053 0.000045400232 -816.570208742886 -0.000000081833 -816.570208726432 0.000000016454 -816.570208828649 -0.000000102217 -816.570208832219 -0.000000003570 -816.570208832252 -0.000000000034 -816.570208832275 -0.000000000023 -816.570208832285 -0.000000000010 -816.570208832 17 8.143448440739e+02 -3.214460727970e+03 9.361937774167e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.86362879e-01 6.95068167e-01 -7.48974466e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.036834752 0.029907829 0.000000412 0.007616742 0.037549053 -0.000021771 0.017716905 -0.034601533 -0.000026323 -0.020906632 0.020592417 0.000014756 -0.023085118 -0.033245636 0.000019542 0.001099056 -0.007892722 0.000016222 -0.001456890 0.006451896 -0.000023972 -0.000530769 -0.007964927 0.000023603 -0.009359323 0.014666171 0.000033856 0.000831866 -0.015467735 -0.000039948 -0.000591152 -0.017625081 -0.000008097 0.001574979 0.006355846 -0.000001437 -0.001941010 0.007431450 -0.000000799 0.002808263 -0.005907041 0.000003275 -0.005223344 0.002380707 -0.000003645 -0.004323852 -0.003663102 0.000001822 -0.002677799 -0.002925378 -0.002804553 -0.002672433 -0.002931167 0.002817156 0.004285758 0.006888955 -0.000000100 0.037549053 0.012619341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -816.582679377473 -816.582741991969 -0.000062614497 -816.582733016339 0.000008975631 -816.582747989091 -0.000014972752 -816.582676611967 0.000071377123 -816.582676365346 0.000000246622 -816.582676687715 -0.000000322369 -816.582676819923 -0.000000132208 -816.582676830540 -0.000000010617 -816.582676830859 -0.000000000319 -816.582676830917 -0.000000000059 -816.582676830923 -0.000000000006 -816.582676831 12 8.134695454588e+02 -3.189126569376e+03 9.241077822476e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 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 O O O O O O O O O O O O O O O O O O O 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 -88.106872 -14.058173 -13.991187 -9.990925 -9.948149 -9.929896 -9.925975 -9.912951 -9.905714 -9.903338 -9.901772 -7.708213 -5.731746 -5.726216 -5.717199 -0.940691 -0.811483 -0.772298 -0.735638 -0.675880 -0.665200 -0.610674 -0.572531 -0.545978 -0.537319 -0.489315 -0.455153 -0.421312 -0.403049 -0.398658 -0.389663 -0.386948 -0.380532 -0.359179 -0.326071 -0.314874 -0.308379 -0.303599 -0.274927 -0.239194 -0.225122 -0.204505 -0.188211 -0.047692 -0.017687 -0.013924 0.009635 0.022026 0.057198 0.098057 0.114149 0.118486 0.131837 0.140492 0.152417 0.158811 0.162804 0.183673 0.186553 0.196693 0.223296 0.243913 0.245519 0.248746 0.269915 0.271723 0.278359 0.302386 0.311605 0.322247 0.329007 0.332871 0.359027 0.367978 0.371944 0.374220 0.385506 0.402277 0.402817 0.423891 0.428130 0.433121 0.458392 0.469648 0.484143 0.505258 0.530946 0.569133 0.581863 0.590898 0.596536 0.607508 0.624146 0.632044 0.635681 0.644846 0.700886 0.724964 0.805090 0.817309 0.839160 0.859021 0.913366 0.915254 0.948788 0.974336 0.991654 1.002332 1.069119 1.078901 1.103008 1.137412 1.142151 1.188225 1.194509 1.269021 1.425076 1.451207 1.504730 5.108777 5.117746 5.178668 7.435213 22.315541 22.458100 22.535534 22.547897 22.574691 22.637092 22.668989 22.771250 31.479627 31.568305 191.695295 121.096086 22.044765 22.046647 15.955652 15.954258 15.953474 15.956411 15.955666 15.956729 15.955080 15.956619 18.392341 17.451995 17.460574 17.473251 1.798405 2.080344 1.594615 1.878051 1.657768 1.711749 1.705130 1.543713 1.599567 1.890753 1.325013 1.603112 1.414889 1.126786 1.374722 1.282737 1.294258 1.030352 1.545418 1.454373 1.406967 1.076754 1.868677 1.429244 1.466630 1.920228 1.401821 1.643147 1.566956 1.588947 1.865644 1.900354 2.568803 1.410398 1.319588 1.846547 1.224535 1.193921 1.217048 1.280704 1.416576 0.921429 1.596783 1.404793 1.631538 1.531970 1.272029 1.299618 1.253843 1.458976 1.298669 1.446782 1.497741 1.361805 2.027762 1.674902 1.358750 1.814145 1.451915 1.768492 2.191273 1.938168 1.523224 1.875684 2.139332 1.559718 2.473009 2.362495 2.372753 1.591022 2.784388 2.373097 1.952779 2.148689 2.573874 2.158273 2.223998 2.845159 2.502502 2.145251 2.446679 2.858330 2.334463 2.714084 2.896940 2.749358 2.699075 2.988039 2.971115 2.917911 2.900762 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-0.50488 -0.17273 1.06603 -0.01160 -0.76342 -0.36513 0.00001 -1.68600 0.87486 0.34873 -0.51880 0.97181 -1.49297 -0.00939 0.04850 -0.17630 0.66834 0.00000 -0.01445 0.01414 0.11497 -0.04111 0.01227 -0.09967 -0.06648 -0.00782 -0.00873 -0.00418 -0.00894 -0.01671 0.05956 0.02335 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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0.73675 0.96501 0.99247 1.16496 0.08599 0.18302 0.46464 1.15978 0.83029 0.88235 0.77371 0.93651 1.07111 0.90950 -0.01045 0.16799 0.31255 1.17434 0.81401 0.76125 0.29454 0.86249 0.89611 0.83564 -0.10637 -0.02840 0.21116 1.17435 0.81396 0.76291 0.38791 0.86247 0.91005 0.82463 -0.04920 0.06283 0.22810 1.17439 0.81419 0.77138 0.48638 0.86614 0.84675 0.84023 -0.01845 0.18108 0.24100 1.17433 0.81418 0.74603 0.53176 0.89515 0.93808 0.79704 0.02974 0.17158 0.25824 1.17437 0.81409 0.75181 0.55054 0.90956 0.94277 0.76393 0.01598 0.17675 0.23956 1.17441 0.81419 0.75448 0.52422 0.92883 0.90636 0.76547 0.11613 -0.02324 0.25410 1.17441 0.81419 0.75336 0.52234 0.92265 0.91356 0.76933 0.08143 0.01949 0.25817 1.17429 0.81433 0.72982 0.81511 0.92775 0.78507 0.97459 0.20228 0.12365 0.26109 0.48858 0.19692 0.51426 0.25320 0.51292 0.24206 0.51576 0.26048 0.51570 0.25986 0.50472 0.20686 0.50472 0.20686 0.50597 0.25511 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S N N C C C C C C C C H H H H H H H H 0.229602 -0.409062 -0.033333 0.285254 0.021988 -0.203085 -0.356136 -0.339387 -0.214948 -0.228920 -0.807973 0.314495 0.232544 0.245016 0.223754 0.224434 0.288417 0.288415 0.238924 0.00000 1.33990538e-01 6.76748693e-01 8.27625433e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3406 1.7201 0.0002 1.7535 -61.3728 -62.7726 -76.5575 -2.6247 -0.0005 -0.0001 5.5282 4.1284 -9.6566 -2.6247 -0.0005 -0.0001 -66.9907 3.3004 0.0537 -35.2265 -26.4683 0.0171 -23.1870 -6.7621 0.0159 0.0004 -2303.9239 -461.8105 -92.2293 -128.2309 0.0466 -20.2202 -0.0019 0.0651 0.0013 -506.3553 -489.9162 -113.7036 0.0086 0.0220 -20.7119 0 -816.5826768 7.524E-9 3.044E-4 4.1100525,3.0693581,-7.1794106,-1.9514261,-0.0003617,-0.0000712 C01 [X(C8H8N2S1)] 0.1339905 0.6767487 0.0000828 @ -0.000512940 0.000357784 -0.000001529 0.000170349 -0.000728668 0.000000115 0.000390165 0.000603999 -0.000000135 0.000783781 -0.000508954 -0.000000724 -0.000029234 0.000815671 -0.000001109 -0.001014883 -0.000186418 0.000003035 -0.000296597 0.000073690 0.000000570 0.000310511 -0.000182637 0.000000947 0.000142241 -0.000042996 0.000000650 -0.000221066 0.000148253 -0.000001024 0.000349316 -0.000776308 0.000000465 -0.000032196 -0.000070954 0.000000054 -0.000041746 -0.000076213 -0.000000438 -0.000033716 0.000078535 0.000000162 0.000071765 0.000074858 -0.000000157 0.000130261 0.000044347 -0.000000195 0.000030803 0.000180215 0.000004310 0.000030779 0.000180595 -0.000004841 -0.000227594 0.000015201 -0.000000154 156.164 AuxInfo=1/0/N:11,9,10,7,8,4,5,6,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:19SNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s4;s5;s7;s8s9;s1;s2;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000023539 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H8N2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.164 0 1 AuxInfo=1/0/N:11,9,10,7,8,4,5,6,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:19SNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s4;s5;s7;s8s9;s1;s2;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28705.inp" -scrdir="/scratch/" chk=000023539-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 000023539 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.001044 0.000302 0.003152 0.001034 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -4.953912e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 634.9665541236 134 308 134 43 43 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 AuxInfo=1/0/N:11,9,10,7,8,4,5,6,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:19SNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s4;s5;s7;s8s9;s1;s2;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.794312 0.000000 2.811615 2.289187 0.000000 3.986209 1.408633 2.344727 0.000000 3.956404 2.254782 1.418168 1.438721 0.000000 1.804188 1.402925 1.340083 2.260713 2.185939 0.000000 5.324706 2.579978 3.682939 1.407945 2.496808 3.652938 0.000000 5.301807 3.597372 2.563574 2.467018 1.412197 3.573265 2.899923 0.000000 6.361344 3.777483 4.217664 2.401536 2.817597 4.585497 1.413780 2.474226 0.000000 6.351536 4.165976 3.788452 2.789971 2.420037 4.554275 2.476338 1.411687 1.424591 0.000000 1.881003 4.147333 2.969816 4.978319 4.382460 2.787306 6.386247 5.458928 7.138275 6.749319 0.000000 3.014214 1.018409 3.259152 2.177341 3.248960 2.165770 2.981766 4.547256 4.335821 4.958584 4.663377 0.000000 5.737019 2.950412 4.541627 2.197628 3.497490 4.242311 1.095129 3.995025 2.189665 3.471057 7.029024 2.978045 0.000000 5.686691 4.433818 2.877403 3.463246 2.180250 4.109704 3.994232 1.094317 3.472797 2.193970 5.474744 5.428419 5.089340 0.000000 7.385968 4.718065 5.312619 3.400600 3.912892 5.632511 2.171087 3.455135 1.095589 2.180526 8.225044 5.146284 2.514109 4.365330 0.000000 7.372385 5.259963 4.713982 3.885325 3.416492 5.589045 3.456042 2.171468 2.178586 1.095635 7.630275 6.051409 4.359966 2.525744 2.492013 0.000000 2.472228 4.302271 2.841710 4.954710 4.207015 2.947612 6.336541 5.154425 6.970571 6.473863 1.098498 4.922998 7.053241 5.075869 8.056962 7.297276 0.000000 2.472228 4.302235 2.841707 4.954654 4.206972 2.947613 6.336467 5.154374 6.970489 6.473788 1.098498 4.922960 7.053162 5.075833 8.056870 7.297197 1.798112 0.000000 2.420273 5.035922 4.062988 5.986761 5.470123 3.745609 7.390445 6.559803 8.202292 7.847161 1.100955 5.412244 7.968043 6.554812 9.283392 8.731186 1.816554 1.816554 0.000000 C8H8N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 AuxInfo=1/0/N:11,9,10,7,8,4,5,6,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:19SNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s4;s5;s7;s8s9;s1;s2;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 2.9338249 0.5423649 0.4590986 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= 3741 NPrTT= 18782 LenC2= 3494 LenP2D= 12128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 7.06D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -816.362524973537 -816.309361210431 0.053163763106 -816.525302088006 -0.215940877575 -816.534780953260 -0.009478865254 -816.580195566888 -0.045414613628 -816.582380287717 -0.002184720829 -816.582711552489 -0.000331264772 -816.582724777251 -0.000013224761 -816.582728921471 -0.000004144220 -816.582679070320 0.000049851151 -816.582679174749 -0.000000104429 -816.582679174288 0.000000000461 -816.582679289171 -0.000000114882 -816.582679295853 -0.000000006682 -816.582679296046 -0.000000000194 -816.582679296115 -0.000000000069 -816.582679296116 -0.000000000001 -816.582679296 17 8.134695583641e+02 -3.189126559958e+03 9.241077681742e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 939524096 MDV= 898539278 LenX= 898539278 LenY= 898520881 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146447. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.52D-15 1.67D-09 XBig12= 4.16D+02 1.54D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.52D-15 1.67D-09 XBig12= 8.38D+01 2.24D+00. 57 vectors produced by pass 2 Test12= 6.52D-15 1.67D-09 XBig12= 6.97D-01 1.55D-01. 57 vectors produced by pass 3 Test12= 6.52D-15 1.67D-09 XBig12= 3.13D-04 2.76D-03. 44 vectors produced by pass 4 Test12= 6.52D-15 1.67D-09 XBig12= 9.88D-08 5.03D-05. 11 vectors produced by pass 5 Test12= 6.52D-15 1.67D-09 XBig12= 1.09D-11 3.56D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.67D-09 XBig12= 1.73D-15 5.68D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 285 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.232 -0.781 113.626 0.005 0.002 48.944 342.623 -13.430 251.605 0.012 0.004 72.225 (Enter /mnt/data/applications/G09/g09/l716.exe) PT552.300S 2017-04-27T22:38:15.000+02:00 -88.10688 -14.05817 -13.99119 -9.99093 -9.94815 -9.92989 -9.92598 -9.91295 -9.90571 -9.90334 -9.90177 -7.70822 -5.73175 -5.72622 -5.71720 -0.94069 -0.81148 -0.77230 -0.73564 -0.67588 -0.66520 -0.61067 -0.57253 -0.54598 -0.53732 -0.48931 -0.45515 -0.42131 -0.40305 -0.39866 -0.38966 -0.38695 -0.38053 -0.35918 -0.32607 -0.31487 -0.30837 -0.30360 -0.27493 -0.23920 -0.22512 -0.20451 -0.18821 -0.04769 -0.01769 -0.01393 0.00964 0.02202 0.05720 0.09806 0.11415 0.11849 0.13184 0.14049 0.15242 0.15881 0.16280 0.18367 0.18655 0.19669 0.22329 0.24391 0.24552 0.24875 0.26992 0.27175 0.27836 0.30239 0.31161 0.32225 0.32901 0.33286 0.35903 0.36798 0.37195 0.37421 0.38555 0.40227 0.40282 0.42389 0.42814 0.43313 0.45841 0.46965 0.48414 0.50526 0.53094 0.56913 0.58186 0.59090 0.59653 0.60750 0.62414 0.63205 0.63568 0.64485 0.70088 0.72495 0.80508 0.81730 0.83916 0.85903 0.91337 0.91525 0.94879 0.97433 0.99165 1.00237 1.06912 1.07890 1.10301 1.13740 1.14216 1.18823 1.19451 1.26902 1.42507 1.45121 1.50473 5.10877 5.11775 5.17866 7.43521 22.31554 22.45810 22.53554 22.54790 22.57469 22.63709 22.66899 22.77125 31.47962 31.56831 191.69529 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S N N C C C C C C C C H H H H H H H H 0.229578 -0.409066 -0.033315 0.285274 0.021954 -0.203055 -0.356167 -0.339380 -0.214935 -0.228912 -0.807952 0.314494 0.232550 0.245009 0.223751 0.224430 0.288411 0.288410 0.238921 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S N N C C C C C C C C 0.229578 -0.094572 -0.033315 0.285274 0.021954 -0.203055 -0.123616 -0.094370 0.008816 -0.004482 0.007789 0.00000 1.53317637e-01 -6.72628551e-01 -8.29125187e-05 1.89232197e+02 -7.81045719e-01 1.13625622e+02 5.44956142e-03 1.66162800e-03 4.89444764e+01 -0.1525 -0.0001 0.0018 0.0023 5.7508 15.7747 48.8605 97.8573 123.9752 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.8512 97.8486 123.9673 138.2557 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