Gaussian 09 GINC-KIMIK2124 CBGUSER 000028561 EM64L-G09RevD.01 3-May-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 170.17069999999995 0 1 AuxInfo=1/0/N:11,9,10,7,8,5,6,12,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:19SN2N2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;;;s2s3s5;s5;s5;s7;s8;s9s10;s1s2s4;s7;s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12505.inp" -scrdir="/scratch/" chk=000028561.chk nprocshared=8 mem=31GB #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 000028561 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 2 2 0 0 0 0 0 0 0 0 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 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 11 3 12 6 12 6 12 18 19 6 7 8 9 13 10 14 11 15 11 16 17 1.6735 1.7162 1.3862 1.315 1.3348 1.3566 1.0146 1.0147 1.4363 1.3948 1.3948 1.3949 1.0872 1.3949 1.0872 1.3948 1.086 1.3949 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 1 12 12 18 6 6 7 2 2 3 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 1 2 1 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 12 12 12 12 12 6 18 19 19 7 8 8 3 5 5 9 13 13 10 14 14 11 15 15 11 16 16 10 17 17 2 4 4 93.1897 107.5392 105.9797 121.8113 121.8251 116.3636 119.9975 120.0014 120.0011 120.5298 119.0129 120.4571 120.0045 121.7344 118.2601 120.001 122.0197 117.9775 119.9926 120.026 119.9813 119.9964 120.0326 119.9709 120.0045 119.9973 119.9983 112.7615 121.1155 126.1229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 3 12 12 6 6 1 1 18 18 19 19 7 7 8 8 6 6 8 8 6 6 7 7 5 5 13 13 5 5 14 14 7 7 15 15 8 8 16 16 1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 3 12 12 6 6 12 12 6 6 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 2 4 3 5 1 4 2 5 1 2 1 2 2 3 2 3 9 13 9 13 10 14 10 14 11 15 11 15 11 16 11 16 10 17 10 17 9 17 9 17 -0.0177 0.0224 -179.9078 0.0049 -179.8311 -0.0186 179.9075 0.0111 179.8447 179.9295 0.0091 -0.0222 -179.9425 19.8331 -160.003 -160.1756 19.9882 179.9966 0.384 0.0053 -179.6073 -179.9855 0.5073 0.0057 -179.5014 -0.0155 -179.9164 179.6104 -0.2904 -0.0065 -179.8962 179.5203 -0.3694 0.0146 -179.9977 179.9156 -0.0968 -0.0036 -179.9913 179.8861 -0.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 114 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= 4095 NPrTT= 20775 LenC2= 3790 LenP2D= 13138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 9.16D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00436 0.01985 0.02022 0.02149 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02160 0.02162 0.02241 0.02261 0.02267 0.04197 0.13445 0.15999 0.16000 0.16000 0.16012 0.16019 0.16173 0.16979 0.21999 0.22006 0.23576 0.25004 0.25025 0.26296 0.27833 0.33538 0.35141 0.35184 0.35257 0.35273 0.35301 0.35667 0.41420 0.42230 0.42691 0.45208 0.45232 0.46454 0.46480 0.46492 0.47511 0.49263 0.54938 0.56306 0.64810 RFO step: Lambda=-7.77119521D-07. 1 2 0.00106131 0.00000083 0.00000062 0.00000019 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 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 3.42753 3.49946 2.65668 2.50896 2.56207 2.58495 1.92456 1.91908 2.79582 2.68317 2.68508 2.66694 2.06754 2.66292 2.06832 2.67283 2.07058 2.67681 2.07054 2.07089 1.55151 1.93765 1.87439 2.06668 2.13236 2.08415 2.09056 2.10534 2.08728 2.09961 2.09224 2.09133 2.09631 2.07148 2.11540 2.09491 2.07587 2.11240 2.09803 2.09000 2.09515 2.09989 2.08974 2.09356 2.08995 2.09711 2.09612 1.96161 2.14159 2.17998 -0.00041 0.00035 -3.14154 -0.00018 3.14079 -0.00018 -3.14146 0.00043 -3.14053 -3.14047 0.00078 0.00117 -3.14076 0.00459 -3.13763 -3.13702 0.00394 3.14123 -0.00020 -0.00034 3.14141 -3.14123 0.00042 0.00034 -3.14120 0.00011 3.14157 3.14154 -0.00018 -0.00011 3.14152 3.14143 -0.00013 0.00013 3.14141 -3.14134 -0.00005 -0.00013 -3.14142 3.14143 0.00014 -0.00026 0.00008 -0.00001 0.00024 0.00013 -0.00003 0.00002 -0.00003 -0.00003 0.00007 0.00006 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00016 0.00009 -0.00014 0.00003 0.00011 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00005 0.00007 -0.00002 -0.00006 0.00008 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00005 0.00022 -0.00028 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00140 -0.00093 0.00032 0.00045 0.00029 0.00011 -0.00002 0.00004 -0.00007 0.00004 0.00003 0.00005 0.00006 0.00009 0.00004 0.00011 0.00005 0.00007 0.00004 0.00004 0.00034 -0.00042 0.00016 0.00003 0.00008 -0.00011 0.00004 -0.00004 0.00000 -0.00020 0.00013 0.00007 0.00000 0.00007 -0.00006 0.00001 -0.00001 0.00000 0.00003 -0.00009 0.00007 0.00000 -0.00009 0.00008 -0.00004 0.00000 0.00004 0.00012 0.00031 -0.00043 -0.00016 0.00015 0.00004 -0.00004 0.00001 -0.00010 0.00002 0.00015 0.00011 -0.00014 -0.00027 -0.00006 -0.00019 0.00129 0.00134 0.00129 0.00134 -0.00001 -0.00003 -0.00001 -0.00003 0.00002 -0.00009 0.00001 -0.00009 0.00002 -0.00005 0.00004 -0.00002 -0.00003 -0.00005 0.00008 0.00006 -0.00004 -0.00009 0.00003 -0.00003 0.00004 0.00010 0.00006 0.00012 -0.00030 0.00031 -0.00013 0.00018 0.00003 -0.00007 0.00004 -0.00008 -0.00006 0.00012 0.00012 -0.00005 -0.00002 -0.00010 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00016 -0.00027 0.00016 -0.00076 0.00014 0.00062 -0.00007 0.00003 0.00004 0.00012 -0.00012 0.00000 -0.00005 -0.00032 0.00037 -0.00008 -0.00033 0.00041 -0.00001 0.00005 -0.00004 0.00004 -0.00001 -0.00003 0.00006 -0.00003 -0.00002 0.00014 0.00067 -0.00081 0.00011 -0.00039 0.00004 -0.00049 0.00031 0.00054 0.00010 0.00018 -0.00063 -0.00049 0.00000 -0.00047 0.00002 -0.00320 -0.00240 -0.00324 -0.00244 0.00005 -0.00010 0.00009 -0.00006 -0.00005 0.00009 -0.00009 0.00005 -0.00007 0.00005 0.00008 0.00020 0.00008 0.00012 -0.00007 -0.00003 0.00006 0.00012 -0.00007 0.00000 -0.00006 -0.00012 -0.00010 -0.00017 -0.00170 -0.00063 0.00019 0.00064 0.00032 0.00004 0.00003 -0.00003 -0.00013 0.00017 0.00015 0.00000 0.00004 -0.00001 0.00004 0.00007 0.00005 0.00006 0.00005 0.00003 0.00018 -0.00069 0.00032 -0.00073 0.00021 0.00051 -0.00003 -0.00001 0.00005 -0.00007 0.00001 0.00006 -0.00005 -0.00025 0.00031 -0.00007 -0.00034 0.00040 0.00002 -0.00004 0.00003 0.00004 -0.00009 0.00005 0.00002 -0.00003 0.00002 0.00026 0.00098 -0.00124 -0.00004 -0.00024 0.00008 -0.00053 0.00032 0.00045 0.00012 0.00033 -0.00052 -0.00063 -0.00027 -0.00053 -0.00017 -0.00190 -0.00106 -0.00195 -0.00110 0.00004 -0.00013 0.00008 -0.00008 -0.00004 0.00001 -0.00008 -0.00004 -0.00005 0.00000 0.00012 0.00018 0.00005 0.00007 0.00001 0.00003 0.00002 0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00004 -0.00005 3.42583 3.49884 2.65688 2.50959 2.56239 2.58499 1.92459 1.91905 2.79568 2.68333 2.68522 2.66694 2.06758 2.66292 2.06836 2.67290 2.07063 2.67687 2.07058 2.07092 1.55169 1.93697 1.87471 2.06595 2.13257 2.08466 2.09053 2.10533 2.08732 2.09954 2.09225 2.09139 2.09625 2.07123 2.11570 2.09485 2.07554 2.11280 2.09805 2.08996 2.09518 2.09993 2.08965 2.09361 2.08997 2.09708 2.09614 1.96187 2.14257 2.17875 -0.00045 0.00011 -3.14147 -0.00071 3.14111 0.00027 -3.14135 0.00076 -3.14105 -3.14110 0.00052 0.00064 -3.14093 0.00269 -3.13868 -3.13897 0.00284 3.14127 -0.00033 -0.00026 3.14132 -3.14127 0.00042 0.00026 -3.14124 0.00006 3.14158 -3.14153 -0.00001 -0.00006 3.14159 3.14144 -0.00010 0.00015 3.14144 -3.14137 -0.00008 -0.00015 -3.14144 3.14139 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000276 0.000065 0.004409 0.001061 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.673519e-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 1 1 2 2 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 11 3 12 6 12 6 12 18 19 6 7 8 9 13 10 14 11 15 11 16 17 1.8138 1.8518 1.4059 1.3277 1.3558 1.3679 1.0184 1.0155 1.4795 1.4199 1.4209 1.4113 1.0941 1.4092 1.0945 1.4144 1.0957 1.4165 1.0957 1.0959 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 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 3 6 1 12 12 18 6 6 7 2 2 3 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 1 2 1 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 12 12 12 12 12 6 18 19 19 7 8 8 3 5 5 9 13 13 10 14 14 11 15 15 11 16 16 10 17 17 2 4 4 88.8951 111.0194 107.3945 118.412 122.175 119.413 119.7805 120.6273 119.5922 120.299 119.8766 119.8244 120.1096 118.6871 121.2034 120.0297 118.9388 121.0315 120.2084 119.7482 120.0434 120.3146 119.7333 119.9521 119.7455 120.1555 120.099 112.3919 122.7042 124.9039 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003 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 12 3 3 12 12 6 6 1 1 18 18 19 19 7 7 8 8 6 6 8 8 6 6 7 7 5 5 13 13 5 5 14 14 7 7 15 15 8 8 16 1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 3 12 12 6 6 12 12 6 6 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 2 4 3 5 1 4 2 5 1 2 1 2 2 3 2 3 9 13 9 13 10 14 10 14 11 15 11 15 11 16 11 16 10 17 10 17 9 17 9 -0.0233 0.0198 -179.9973 -0.0102 179.9538 -0.0101 -179.9926 0.0248 -179.9392 -179.9358 0.0449 0.0672 -179.9521 0.2629 -179.7729 -179.7382 0.226 179.9793 -0.0117 -0.0196 179.9894 -179.9793 0.0238 0.0196 -179.9773 0.0062 179.999 -180.0031 -0.0103 -0.0061 179.9959 179.9907 -0.0073 0.0073 179.9898 -179.9854 -0.003 -0.0074 -179.9898 179.9906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.17069999999995 AuxInfo=1/0/N:11,9,10,7,8,5,6,12,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:19SN2N2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;;;s2s3s5;s5;s5;s7;s8;s9s10;s1s2s4;s7;s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.533910 0.000000 1.673473 2.362922 0.000000 2.681770 2.381793 3.784680 0.000000 3.804433 2.432295 2.405950 4.778327 0.000000 2.410864 1.386227 1.334848 3.501183 1.436334 0.000000 4.825473 2.836821 3.646034 5.164136 1.394840 2.451927 0.000000 4.468506 3.682083 2.840588 5.929504 1.394777 2.451920 2.415893 0.000000 6.131246 4.221569 4.804193 6.544624 2.416040 3.729705 1.394900 2.789795 0.000000 5.854363 4.830304 4.225469 7.164007 2.415917 3.729633 2.789676 1.394870 2.416051 0.000000 6.563939 5.046104 5.035856 7.426886 2.789669 4.226003 2.415880 2.415995 1.394822 1.394931 0.000000 1.716171 1.314992 2.462796 1.356614 3.527886 2.179337 4.119020 4.614516 5.507787 5.887527 6.259652 0.000000 4.850758 2.544538 3.995082 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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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 0.74108 1.22729 0.97797 1.00670 1.11290 0.76888 1.79447 1.79523 1.80781 0.21051 0.21043 0.20861 0.66434 0.67178 0.83047 0.31844 0.36996 0.81715 1.15969 0.83035 0.88321 0.72580 0.92255 1.09599 0.93845 -0.05912 0.25722 0.29586 1.15999 0.82995 0.89583 0.92415 0.84772 1.07667 0.94974 0.10398 0.30855 0.35093 1.15900 0.83144 0.81790 0.69819 0.96824 0.99161 1.21296 0.15510 0.20096 0.51737 1.17427 0.81383 0.76169 0.38290 0.91005 0.93995 0.80165 -0.10914 -0.22104 0.18912 1.17438 0.81382 0.78741 0.31674 0.95001 0.82959 0.80902 -0.10056 0.15721 0.22242 1.17435 0.81398 0.75474 0.54027 0.94042 0.93420 0.75667 0.07709 0.15055 0.22597 1.17435 0.81399 0.75459 0.53994 0.93073 0.94481 0.75630 0.04180 0.17536 0.21977 1.17437 0.81411 0.75513 0.50722 0.92776 0.93566 0.76407 -0.01202 0.12954 0.24142 1.17438 0.81411 0.75556 0.50830 0.93375 0.93014 0.76313 0.03351 0.08005 0.24209 1.17439 0.81413 0.75816 0.50480 0.94613 0.91806 0.75733 0.15512 -0.01958 0.22944 1.17431 0.81407 0.77819 0.41183 0.89980 0.89550 0.82571 0.05268 0.19559 0.23546 0.51648 0.21720 0.51602 0.21597 0.52082 0.24776 0.52068 0.24703 0.52077 0.24673 0.48702 0.17284 0.49265 0.17718 3.0781 2.2192 0.3866 3.8143 -47.0090 -73.5754 -80.7842 7.6581 0.9453 -1.9456 20.1139 -6.4525 -13.6613 7.6581 0.9453 -1.9456 31.6029 41.2869 3.0248 -20.5799 40.0668 8.4435 -16.3113 6.6075 4.1998 6.0830 -2142.7144 -576.2127 -106.7882 205.4151 29.0999 110.4724 -8.5183 9.6331 -1.1636 -496.7737 -543.7055 -127.7631 2.6390 12.9809 20.1295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.17069999999995 AuxInfo=1/0/N:11,9,10,7,8,5,6,12,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:19SN2N2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;;;s2s3s5;s5;s5;s7;s8;s9s10;s1s2s4;s7;s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.658051 0.000000 1.813771 2.395379 0.000000 2.835090 2.390037 3.914201 0.000000 4.002921 2.497493 2.454025 4.868646 0.000000 2.568699 1.405856 1.355789 3.572317 1.479482 0.000000 5.050963 2.885041 3.738323 5.200319 1.419871 2.508310 0.000000 4.669381 3.793813 2.878024 6.086387 1.420881 2.519856 2.455094 0.000000 6.372255 4.296322 4.906668 6.598385 2.453207 3.803903 1.411283 2.829552 0.000000 6.072674 4.948733 4.286847 7.313093 2.451260 3.809051 2.827298 1.409158 2.448488 0.000000 6.808291 5.155748 5.130844 7.537665 2.835225 4.314677 2.449679 2.450969 1.414401 1.416506 0.000000 1.851836 1.327683 2.567008 1.367898 3.636058 2.253478 4.202505 4.772399 5.612665 6.047788 6.404126 0.000000 5.017426 2.498770 4.048766 4.573670 2.168982 2.699441 1.094092 3.438706 2.188300 3.921217 3.448532 3.802823 0.000000 4.320964 4.120644 2.525437 6.213363 2.172986 2.722525 3.440693 1.094509 3.923952 2.184915 3.449042 4.849951 4.331420 0.000000 7.223375 4.931981 5.872436 7.095045 3.444534 4.680683 2.174133 3.925256 1.095705 3.442610 2.180115 6.258623 2.521832 5.019643 0.000000 6.751315 5.920596 4.937755 8.247755 3.443013 4.689537 3.922979 2.172042 3.441634 1.095681 2.181008 6.942933 5.016883 2.516841 4.348669 0.000000 7.898210 6.225457 6.203073 8.598154 3.931091 5.410543 3.442715 3.442906 2.181451 2.182741 1.095867 7.487694 4.357082 4.355587 2.513480 2.513126 0.000000 3.763248 2.619307 4.593232 1.018436 5.084950 3.979575 5.134878 6.412218 6.478162 7.526393 7.560314 2.057685 4.334819 6.697306 6.825050 8.525226 8.577454 0.000000 2.991950 3.304026 4.427185 1.015532 5.722573 4.343027 6.163871 6.857825 7.569671 8.141044 8.456394 2.093300 5.577667 6.863196 8.096980 9.029721 9.529209 1.756236 0.000000 2.2532433 0.4464531 0.3726230 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= 138 138 139 139 139 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 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 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= 4095 NPrTT= 20775 LenC2= 3764 LenP2D= 12985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 9.70D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -870.378271104557 -870.311372120853 0.066898983705 -870.553172329377 -0.241800208524 -870.551961000909 0.001211328468 -870.629936553917 -0.077975553008 -870.633367158920 -0.003430605004 -870.634590326392 -0.001223167472 -870.634683949401 -0.000093623009 -870.634702341209 -0.000018391809 -870.634703647056 -0.000001305847 -870.634725640448 -0.000021993392 -870.634725788288 -0.000000147840 -870.634725744972 0.000000043316 -870.634725819450 -0.000000074478 -870.634725823016 -0.000000003566 -870.634725823245 -0.000000000229 -870.634725823275 -0.000000000030 -870.634725823280 -0.000000000005 -870.634725823292 -0.000000000012 -870.634725823 19 8.683814968516e+02 -3.493230347030e+03 1.030952022512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089881. IVT= 81068 IEndB= 81068 NGot= 4160749568 MDV= 4109121720 LenX= 4109121720 LenY= 4109101115 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21100471e+00 8.73116067e-01 1.52116114e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.073648594 -0.058845285 -0.009158306 -0.009713274 0.014297846 0.000699862 -0.041336500 -0.015908841 -0.001985434 0.016709735 0.011289293 0.001907353 -0.001516257 -0.002072395 0.000285342 -0.015874559 0.010820223 0.001652971 -0.003606545 0.017906687 -0.002608081 -0.009984989 -0.016435999 0.003091764 -0.003053631 0.008190472 -0.001653716 -0.004121425 -0.007821856 0.001313782 -0.014637926 0.002390803 0.000102383 0.016436770 0.036444865 0.005803460 0.007345758 0.000334098 0.000464708 0.007540005 -0.002196919 -0.000328405 -0.002272326 0.006042154 -0.001109459 -0.003600449 -0.005161851 0.001232362 -0.006863878 0.000930441 0.000205157 -0.006153000 0.002079077 0.000388254 0.001053899 -0.002282814 -0.000303999 0.073648594 0.016250446 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -870.657898643966 -870.657938903544 -0.000040259579 -870.657922573824 0.000016329721 -870.657941961299 -0.000019387475 -870.657942849527 -0.000000888228 -870.657942876768 -0.000000027241 -870.657942884018 -0.000000007250 -870.657942884442 -0.000000000424 -870.657942884522 -0.000000000080 -870.657942884523 -0.000000000001 -870.657942884525 -0.000000000001 -870.657942885 11 8.672986583777e+02 -3.452834848549e+03 1.011494068243e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089881. IVT= 81068 IEndB= 81068 NGot= 4160749568 MDV= 4109121720 LenX= 4109121720 LenY= 4109101115 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= 10153 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 O O O O O O O O O O O O O O O O O O O O O O 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 -88.134464 -14.051317 -14.021929 -14.008063 -10.016885 -9.974429 -9.920037 -9.906784 -9.905030 -9.904627 -9.903366 -9.902543 -7.734556 -5.757492 -5.752791 -5.744645 -0.930763 -0.868897 -0.791936 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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 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 0.74115 1.22718 0.97960 1.00612 1.11656 0.81708 1.79149 1.79235 1.80878 0.21170 0.21153 0.20926 0.61399 0.62409 0.83112 0.37869 0.41963 0.88610 1.15970 0.83039 0.87999 0.72754 0.91452 1.09111 0.94160 -0.05497 0.27172 0.31499 1.16023 0.82980 0.90836 0.94317 0.78349 1.05652 0.93142 0.15961 0.29674 0.35350 1.15903 0.83143 0.81948 0.70797 0.97168 0.98010 1.20916 0.16310 0.18667 0.52119 1.17436 0.81390 0.75736 0.44417 0.88386 0.93160 0.79082 -0.10575 -0.23121 0.21764 1.17448 0.81389 0.78843 0.33638 0.92682 0.82120 0.79204 -0.10398 0.13194 0.22317 1.17440 0.81401 0.75459 0.55987 0.93510 0.92896 0.74302 0.07259 0.14751 0.23246 1.17439 0.81403 0.75422 0.55829 0.92109 0.94454 0.74305 0.03212 0.17217 0.22467 1.17441 0.81414 0.75457 0.52276 0.91652 0.93386 0.75547 -0.01342 0.11881 0.24928 1.17441 0.81415 0.75513 0.52362 0.92521 0.92641 0.75387 0.03837 0.06566 0.24831 1.17444 0.81417 0.75782 0.52355 0.93878 0.91103 0.74693 0.14738 -0.02488 0.24352 1.17451 0.81410 0.77135 0.46260 0.87993 0.85403 0.79022 0.05808 0.17797 0.23243 0.51250 0.21933 0.51174 0.21773 0.51602 0.25763 0.51592 0.25646 0.51591 0.25585 0.48490 0.17384 0.49022 0.17461 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 N C C C C C C C C H H H H H H H 0.333560 -0.076601 -0.422822 -0.549797 0.323254 0.095633 -0.362507 -0.338573 -0.226404 -0.225142 -0.232730 -0.215227 0.268174 0.270533 0.226354 0.227622 0.228240 0.341258 0.335175 0.00000 1.10193044e+00 1.06898622e+00 -5.69283746e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8008 2.7171 -0.1447 3.9049 -46.3357 -73.0592 -82.0998 9.1065 -0.0190 -0.4038 20.8292 -5.8943 -14.9349 9.1065 -0.0190 -0.4038 26.7975 51.4956 -14.4588 -21.9954 46.4279 -4.4950 -18.9460 9.1001 -6.0658 1.2358 -2236.8247 -630.1701 -96.6373 241.7234 -21.7382 136.0526 18.7595 -29.3972 25.2839 -523.6365 -577.9219 -140.8162 1.0022 -11.7005 26.1573 0 -870.6579429 2.868E-9 1.083E-4 15.485988,-4.3822653,-11.1037227,6.7704761,-0.0141075,-0.3001943 C01 [X(C8H7N3S1)] 1.1019304 1.0689862 -0.0569284 @ -0.000295920 -0.000127158 -0.000012214 -0.000245669 0.000296453 -0.000060684 0.000327227 -0.000063038 0.000009331 0.000069358 0.000120488 -0.000007363 0.000100630 -0.000025552 -0.000000817 -0.000026904 0.000081591 0.000035420 -0.000092463 0.000128925 -0.000020418 -0.000152240 -0.000106608 -0.000006270 0.000020315 -0.000035020 0.000009884 0.000047020 0.000037520 -0.000010442 -0.000001530 -0.000006375 -0.000000616 0.000316130 -0.000253947 0.000048625 0.000049458 -0.000029316 0.000018325 0.000070248 0.000016636 -0.000004346 -0.000006105 0.000009454 -0.000005287 -0.000000798 -0.000015779 0.000002249 -0.000004277 -0.000001007 -0.000005125 -0.000134556 -0.000000384 -0.000002856 -0.000039921 -0.000026882 0.000012604 170.17069999999995 AuxInfo=1/0/N:11,9,10,7,8,5,6,12,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:19SN2N2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;;;s2s3s5;s5;s5;s7;s8;s9s10;s1s2s4;s7;s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000028561 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H7N3S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.17069999999995 0 1 AuxInfo=1/0/N:11,9,10,7,8,5,6,12,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:19SN2N2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;;;s2s3s5;s5;s5;s7;s8;s9s10;s1s2s4;s7;s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13383.inp" -scrdir="/scratch/" chk=000028561-Freq.chk nprocshared=8 mem=31GB #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 000028561 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 2 2 0 0 0 0 0 0 0 0 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| 0.000299 0.000107 0.011938 0.003472 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.267781e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 703.3841946893 142 328 142 46 46 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 0 170.17069999999995 AuxInfo=1/0/N:11,9,10,7,8,5,6,12,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:19SN2N2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;;;s2s3s5;s5;s5;s7;s8;s9s10;s1s2s4;s7;s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.658051 0.000000 1.813771 2.395379 0.000000 2.835090 2.390036 3.914200 0.000000 4.002921 2.497494 2.454026 4.868646 0.000000 2.568699 1.405857 1.355788 3.572318 1.479482 0.000000 5.050963 2.885041 3.738323 5.200319 1.419871 2.508310 0.000000 4.669380 3.793812 2.878024 6.086386 1.420881 2.519855 2.455094 0.000000 6.372255 4.296322 4.906667 6.598384 2.453207 3.803903 1.411283 2.829551 0.000000 6.072673 4.948733 4.286847 7.313092 2.451260 3.809051 2.827298 1.409159 2.448487 0.000000 6.808292 5.155749 5.130844 7.537665 2.835225 4.314677 2.449680 2.450970 1.414401 1.416506 0.000000 1.851836 1.327682 2.567008 1.367897 3.636059 2.253478 4.202505 4.772398 5.612664 6.047788 6.404126 0.000000 5.017426 2.498770 4.048766 4.573670 2.168982 2.699441 1.094092 3.438705 2.188300 3.921216 3.448532 3.802822 0.000000 4.320964 4.120645 2.525437 6.213362 2.172986 2.722524 3.440693 1.094509 3.923951 2.184915 3.449042 4.849951 4.331420 0.000000 7.223375 4.931982 5.872436 7.095045 3.444534 4.680684 2.174133 3.925256 1.095705 3.442610 2.180115 6.258623 2.521832 5.019643 0.000000 6.751314 5.920597 4.937755 8.247754 3.443013 4.689537 3.922979 2.172042 3.441634 1.095681 2.181008 6.942932 5.016883 2.516841 4.348669 0.000000 7.898210 6.225457 6.203073 8.598154 3.931091 5.410543 3.442715 3.442906 2.181451 2.182741 1.095867 7.487694 4.357082 4.355587 2.513479 2.513126 0.000000 3.763248 2.619307 4.593232 1.018436 5.084950 3.979576 5.134877 6.412217 6.478162 7.526393 7.560314 2.057685 4.334819 6.697306 6.825050 8.525225 8.577454 0.000000 2.991949 3.304026 4.427185 1.015532 5.722573 4.343027 6.163871 6.857824 7.569671 8.141043 8.456394 2.093300 5.577666 6.863196 8.096980 9.029721 9.529209 1.756237 0.000000 C8H7N3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.17069999999995 AuxInfo=1/0/N:11,9,10,7,8,5,6,12,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:19SN2N2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;;;s2s3s5;s5;s5;s7;s8;s9s10;s1s2s4;s7;s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 2.2532434 0.4464531 0.3726230 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= 4095 NPrTT= 20775 LenC2= 3764 LenP2D= 12985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 9.70D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -870.420168799098 -870.238419935717 0.181748863381 -870.552126686319 -0.313706750602 -870.569633604556 -0.017506918237 -870.650886778489 -0.081253173933 -870.655223135196 -0.004336356707 -870.657684932841 -0.002461797645 -870.657843634212 -0.000158701371 -870.657892915221 -0.000049281010 -870.657895500035 -0.000002584814 -870.657960225647 -0.000064725612 -870.657960251863 -0.000000026215 -870.657960277318 -0.000000025456 -870.657960410534 -0.000000133216 -870.657960430762 -0.000000020228 -870.657960431797 -0.000000001035 -870.657960431896 -0.000000000098 -870.657960431922 -0.000000000026 -870.657960431907 0.000000000014 -870.657960432 19 8.672987291161e+02 -3.452835189756e+03 1.011494305519e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090113. IVT= 81300 IEndB= 81300 NGot= 4160749568 MDV= 4109121488 LenX= 4109121488 LenY= 4109100883 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= 10153 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= 4160749232 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014656. 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= 10153 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= 7.36D-15 1.67D-09 XBig12= 4.72D+02 1.04D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.36D-15 1.67D-09 XBig12= 1.88D+02 3.32D+00. 57 vectors produced by pass 2 Test12= 7.36D-15 1.67D-09 XBig12= 8.32D-01 1.49D-01. 57 vectors produced by pass 3 Test12= 7.36D-15 1.67D-09 XBig12= 1.18D-03 5.12D-03. 50 vectors produced by pass 4 Test12= 7.36D-15 1.67D-09 XBig12= 3.54D-07 7.36D-05. 13 vectors produced by pass 5 Test12= 7.36D-15 1.67D-09 XBig12= 4.65D-11 8.59D-07. 2 vectors produced by pass 6 Test12= 7.36D-15 1.67D-09 XBig12= 2.86D-15 6.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 293 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.127 -0.711 127.856 -0.002 -0.026 47.061 381.180 -19.097 314.522 -0.027 -0.015 69.004 (Enter /mnt/data/applications/G09/g09/l716.exe) PT437.400S Wed May 3 21:20:47 2017 -88.13445 -14.05132 -14.02193 -14.00806 -10.01688 -9.97443 -9.92004 -9.90678 -9.90503 -9.90462 -9.90336 -9.90254 -7.73454 -5.75748 -5.75278 -5.74463 -0.93076 -0.86890 -0.79194 -0.77639 -0.71438 -0.67284 -0.66535 -0.58847 -0.56724 -0.53992 -0.52852 -0.49388 -0.45929 -0.44763 -0.41458 -0.39793 -0.39430 -0.38374 -0.37014 -0.34785 -0.33683 -0.30654 -0.30585 -0.29777 -0.26882 -0.26027 -0.22927 -0.22812 -0.22379 -0.20052 -0.07693 -0.05460 -0.03713 -0.02852 0.00764 0.02905 0.04741 0.10253 0.10823 0.11746 0.13481 0.14137 0.15857 0.16868 0.17769 0.20094 0.21660 0.22297 0.23613 0.25748 0.26200 0.26845 0.27853 0.28660 0.29444 0.32324 0.32666 0.33587 0.34921 0.35664 0.36679 0.38331 0.38719 0.38850 0.39422 0.41010 0.42125 0.42710 0.43545 0.43807 0.44599 0.46597 0.48843 0.49575 0.50664 0.51043 0.51396 0.53740 0.55248 0.58380 0.60344 0.60902 0.62991 0.63154 0.63759 0.66631 0.67873 0.70259 0.74242 0.74721 0.79281 0.81941 0.88055 0.89317 0.91907 0.93144 0.96284 0.99696 0.99922 1.05465 1.08141 1.13212 1.17353 1.19738 1.28119 1.30334 1.32995 1.35697 1.47998 1.48741 5.06719 5.10059 5.14609 7.35150 22.28706 22.44513 22.50754 22.56002 22.60570 22.68480 22.68802 22.77878 31.42562 31.47108 31.55760 191.59294 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 N C C C C C C C C H H H H H H H 0.333465 -0.076626 -0.422807 -0.549827 0.323325 0.095605 -0.362583 -0.338540 -0.226393 -0.225162 -0.232741 -0.215071 0.268167 0.270529 0.226355 0.227622 0.228245 0.341261 0.335177 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S N N N C C C C C C C C 0.333465 -0.076626 -0.422807 0.126612 0.323325 0.095605 -0.094416 -0.068011 -0.000038 0.002460 -0.004497 -0.215071 0.00000 1.04371198e+00 1.12746507e+00 3.27340171e-03 2.03127363e+02 -7.11079037e-01 1.27855732e+02 -2.21224220e-03 -2.56393029e-02 4.70614712e+01 -8.8212 -3.6280 -0.0028 -0.0018 -0.0003 7.8361 45.9769 89.4462 126.3552 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 45.9742 89.4451 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