Gaussian 09 GINC-KIMIK2019 CBGUSER 000222584 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 160.15269999999998 0 1 AuxInfo=1/0/N:11,9,7,8,5,10,6,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.1/rA:21SO1NN2C3C3CC3CC3CHHHHHHHHHH/rB:;;;s3;s1s3s4;s1;s5;s5;s2s4s8;s7;s3;s7;s7;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1448.inp" -scrdir="/scratch/" chk=000222584.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222584 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 5 5 7 7 7 8 8 9 9 9 11 11 11 6 7 10 5 6 12 6 10 8 9 11 13 14 10 15 16 17 18 19 20 21 1.7673 1.8309 1.2078 1.4167 1.4138 1.0178 1.2995 1.4509 1.358 1.4897 1.5097 1.1095 1.1095 1.4721 1.0881 1.101 1.101 1.1033 1.0993 1.0993 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 6 6 3 3 8 1 1 3 1 1 1 11 11 13 5 5 10 5 5 5 16 16 17 2 2 4 7 7 7 19 19 20 1 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 7 6 12 12 10 8 9 9 3 4 4 11 13 14 13 14 14 10 15 15 16 17 18 17 18 18 4 8 8 19 20 21 20 21 21 102.7845 117.695 120.6128 121.6922 120.7188 119.4651 115.7484 124.7865 113.6982 121.5994 124.7024 105.7061 109.674 109.6733 112.8161 112.8173 106.1597 122.5457 122.0825 115.3718 112.2481 112.2148 111.5737 107.7822 106.3231 106.324 119.4835 125.6435 114.8729 112.7673 112.7645 110.2981 107.6155 106.5038 106.5052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 6 6 6 12 12 5 5 12 12 10 10 6 6 3 3 9 9 3 3 3 8 8 8 1 1 1 13 13 13 14 14 14 5 5 15 15 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 6 6 7 7 7 5 5 5 5 6 6 6 6 6 6 10 10 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 3 4 11 13 14 8 9 8 9 1 4 1 4 1 3 2 8 10 15 10 15 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 2 4 2 4 -179.9964 0.0029 -179.975 -58.0824 58.1315 0.0048 179.9921 -179.9944 -0.007 179.9967 -0.0026 -0.0042 179.9965 179.9943 -0.0063 -179.9852 0.0122 0.0019 -179.9997 -179.9842 0.0141 60.5137 -61.0524 179.7414 -119.4997 118.9342 -0.272 -61.0366 61.1069 -179.9649 179.1146 -58.7419 60.1863 58.812 -179.0445 -60.1163 179.9871 -0.0102 -0.0114 179.9914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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 21 21 21 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= 20360 LenC2= 3788 LenP2D= 12769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.39D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00638 0.00804 0.00902 0.01098 0.01290 0.01490 0.01555 0.01689 0.01861 0.02101 0.02250 0.04755 0.05142 0.05551 0.05912 0.07259 0.07386 0.11003 0.13598 0.15506 0.15901 0.16000 0.16000 0.16000 0.16000 0.16041 0.16071 0.16993 0.21957 0.23335 0.23704 0.24906 0.24973 0.25000 0.25894 0.26820 0.30108 0.32536 0.32652 0.33283 0.33376 0.33497 0.33570 0.33609 0.33716 0.33763 0.34455 0.34995 0.35788 0.37485 0.41934 0.42427 0.44685 0.51670 0.66009 0.92609 RFO step: Lambda=-5.97034437D-06. 1 2 3 0.00238996 0.00000382 0.00000000 0.00000243 0.00000156 0.00000156 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.46460 3.59170 2.38711 2.65184 2.64305 1.93258 2.47495 2.73404 2.60451 2.85178 2.89941 2.07932 2.07932 2.78951 2.06449 2.09144 2.09140 2.07935 2.08702 2.08705 2.08854 1.72787 2.09170 2.09726 2.09422 2.09525 2.06457 2.03101 2.18761 1.98572 2.13013 2.16733 1.90281 1.86028 1.86010 1.97229 1.97254 1.88923 2.12600 2.10092 2.05627 1.94239 1.94219 1.92383 1.88197 1.88560 1.88578 2.10651 2.15515 2.02152 1.95105 1.95106 1.90021 1.89322 1.88296 1.88295 3.13944 -0.00211 -3.14142 -1.00729 1.00744 -0.00028 3.14088 -3.14090 0.00026 -3.14079 0.00075 -0.00018 3.14137 3.14093 -0.00061 3.14090 0.00005 -0.00025 3.14137 -3.14137 0.00025 1.04789 -1.05161 3.13969 -2.09416 2.08951 -0.00237 -1.06257 1.06360 -3.14108 -3.12766 -1.00149 1.07702 1.00246 3.12862 -1.07605 -3.14045 0.00037 0.00111 -3.14125 -0.00049 0.00057 -0.00027 0.00040 -0.00005 -0.00010 0.00009 -0.00062 -0.00028 -0.00024 -0.00065 0.00006 0.00005 0.00015 -0.00008 -0.00004 -0.00004 0.00005 -0.00006 -0.00006 0.00007 -0.00052 -0.00031 0.00011 0.00020 0.00004 -0.00001 -0.00009 0.00010 0.00003 -0.00022 0.00019 -0.00051 0.00009 0.00009 0.00019 0.00019 -0.00007 0.00013 0.00008 -0.00022 0.00011 0.00011 0.00005 -0.00006 -0.00011 -0.00011 0.00016 -0.00012 -0.00004 0.00007 0.00007 0.00009 -0.00004 -0.00010 -0.00010 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00003 0.00001 0.00004 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00008 0.00013 0.00011 -0.00013 -0.00009 -0.00011 -0.00003 0.00002 -0.00003 0.00002 0.00069 0.00121 0.00026 0.00023 -0.00019 -0.00006 0.00000 -0.00064 -0.00002 -0.00008 -0.00011 -0.00005 -0.00005 -0.00043 -0.00017 -0.00012 -0.00012 -0.00006 -0.00018 -0.00018 -0.00006 0.00060 -0.00009 0.00022 -0.00013 -0.00005 -0.00001 0.00014 -0.00013 0.00022 -0.00019 -0.00002 0.00001 -0.00056 -0.00054 0.00029 0.00030 0.00041 -0.00019 0.00017 0.00003 -0.00002 -0.00002 0.00001 0.00007 -0.00002 -0.00002 -0.00012 -0.00025 0.00037 0.00008 0.00008 0.00002 0.00003 -0.00011 -0.00011 -0.00030 -0.00029 0.00009 0.00011 0.00006 -0.00004 0.00000 -0.00002 0.00002 0.00004 0.00003 0.00002 0.00001 -0.00002 -0.00001 -0.00010 0.00000 0.00003 0.00004 -0.00001 0.00000 0.00010 0.00005 0.00008 0.00014 0.00009 0.00012 -0.00012 0.00004 -0.00004 0.00040 0.00055 0.00048 -0.00061 -0.00045 -0.00053 0.00010 -0.00001 0.00008 -0.00002 -0.00133 0.00321 0.00006 0.00103 -0.00013 -0.00023 0.00025 -0.00182 -0.00044 -0.00065 -0.00203 0.00013 0.00010 0.00042 -0.00024 -0.00011 -0.00010 0.00014 -0.00016 -0.00017 0.00025 -0.00221 -0.00115 0.00030 0.00085 0.00016 -0.00003 -0.00040 0.00043 0.00012 -0.00095 0.00084 -0.00271 -0.00080 -0.00080 0.00154 0.00151 0.00098 0.00053 0.00065 -0.00118 0.00082 0.00085 0.00004 -0.00008 -0.00086 -0.00088 0.00093 -0.00059 -0.00033 0.00054 0.00057 0.00045 0.00006 -0.00088 -0.00085 0.00126 0.00102 -0.00034 -0.00051 -0.00013 -0.00009 -0.00041 0.00045 0.00013 0.00011 0.00036 -0.00043 -0.00018 0.00071 0.00044 0.00273 -0.00139 -0.00095 -0.00077 -0.00060 -0.00041 0.00152 0.00049 0.00101 0.00117 0.00014 0.00066 -0.00059 0.00029 -0.00012 0.00126 0.00214 0.00173 -0.00246 -0.00158 -0.00199 -0.00258 0.00167 -0.00276 0.00149 -0.00063 0.00442 0.00031 0.00126 -0.00032 -0.00029 0.00025 -0.00247 -0.00046 -0.00073 -0.00214 0.00008 0.00005 -0.00001 -0.00041 -0.00023 -0.00023 0.00009 -0.00034 -0.00034 0.00018 -0.00160 -0.00124 0.00052 0.00072 0.00010 -0.00004 -0.00026 0.00030 0.00033 -0.00114 0.00081 -0.00270 -0.00136 -0.00134 0.00182 0.00180 0.00139 0.00034 0.00082 -0.00115 0.00080 0.00082 0.00005 -0.00001 -0.00088 -0.00089 0.00081 -0.00085 0.00003 0.00062 0.00065 0.00047 0.00009 -0.00099 -0.00096 0.00097 0.00072 -0.00024 -0.00040 -0.00008 -0.00013 -0.00041 0.00043 0.00015 0.00015 0.00040 -0.00041 -0.00016 0.00069 0.00042 0.00263 -0.00138 -0.00092 -0.00073 -0.00061 -0.00041 0.00163 0.00053 0.00108 0.00132 0.00023 0.00077 -0.00071 0.00033 -0.00016 0.00167 0.00270 0.00221 -0.00307 -0.00204 -0.00253 -0.00248 0.00166 -0.00267 0.00147 3.46396 3.59612 2.38743 2.65310 2.64273 1.93229 2.47520 2.73157 2.60405 2.85105 2.89727 2.07940 2.07937 2.78950 2.06408 2.09121 2.09118 2.07943 2.08667 2.08671 2.08872 1.72627 2.09046 2.09778 2.09494 2.09536 2.06453 2.03075 2.18791 1.98605 2.12899 2.16814 1.90011 1.85892 1.85877 1.97411 1.97435 1.89062 2.12633 2.10173 2.05512 1.94320 1.94301 1.92388 1.88196 1.88473 1.88489 2.10732 2.15431 2.02155 1.95167 1.95171 1.90068 1.89331 1.88197 1.88199 3.14040 -0.00138 3.14153 -1.00769 1.00736 -0.00041 3.14047 -3.14047 0.00041 -3.14065 0.00114 -0.00059 3.14120 -3.14157 -0.00019 -3.13965 -0.00133 -0.00117 3.14064 3.14121 -0.00016 1.04952 -1.05108 3.14077 -2.09285 2.08974 -0.00160 -1.06327 1.06392 -3.14124 -3.12599 -0.99879 1.07923 0.99939 3.12659 -1.07858 3.14025 0.00203 -0.00156 -3.13978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000654 0.000176 0.006864 0.002392 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.838467e-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 R21 1 1 2 3 3 3 4 4 5 5 7 7 7 8 8 9 9 9 11 11 11 6 7 10 5 6 12 6 10 8 9 11 13 14 10 15 16 17 18 19 20 21 1.8334 1.9006 1.2632 1.4033 1.3986 1.0227 1.3097 1.4468 1.3782 1.5091 1.5343 1.1003 1.1003 1.4761 1.0925 1.1067 1.1067 1.1003 1.1044 1.1044 1.1052 -DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0007|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 6 5 5 6 6 3 3 8 1 1 3 1 1 1 11 11 13 5 5 10 5 5 5 16 16 17 2 2 4 7 7 7 19 19 20 1 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 7 6 12 12 10 8 9 9 3 4 4 11 13 14 13 14 14 10 15 15 16 17 18 17 18 18 4 8 8 19 20 21 20 21 21 98.9998 119.8454 120.1644 119.9902 120.0492 118.2911 116.3681 125.3408 113.7733 122.0476 124.179 109.023 106.5861 106.5761 113.004 113.0185 108.2447 121.8106 120.3736 117.8158 111.2908 111.2793 110.2271 107.829 108.0371 108.0473 120.6943 123.4811 115.8246 111.7867 111.7876 108.8742 108.4733 107.8854 107.8851 -DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 7 7 6 6 6 6 6 12 12 5 5 12 12 10 10 6 6 3 3 9 9 3 3 3 8 8 8 1 1 1 13 13 13 14 14 14 5 5 15 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 6 6 7 7 7 5 5 5 5 6 6 6 6 6 6 10 10 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 3 4 11 13 14 8 9 8 9 1 4 1 4 1 3 2 8 10 15 10 15 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 2 4 2 179.8765 -0.1208 180.01 -57.7133 57.7219 -0.0163 179.959 -179.9603 0.0149 -179.9543 0.0429 -0.0101 179.987 -180.0381 -0.035 -180.0395 0.003 -0.0143 179.9873 180.0129 0.0145 60.04 -60.253 179.8908 -119.9868 119.7203 -0.1359 -60.8807 60.9395 -179.9705 -179.2016 -57.3814 61.7086 57.4366 179.2569 -61.6531 180.0652 0.0213 0.0636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.15269999999998 AuxInfo=1/0/N:11,9,7,8,5,10,6,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.1/rA:21SO1NN2C3C3CC3CC3CHHHHHHHHHH/rB:;;;s3;s1s3s4;s1;s5;s5;s2s4s8;s7;s3;s7;s7;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.985794 0.000000 2.670360 4.053499 0.000000 2.686773 2.299773 2.404061 0.000000 3.999370 3.601231 1.416695 2.818222 0.000000 1.767309 3.470180 1.413829 1.299483 2.422345 0.000000 1.830912 4.926482 4.122945 2.932971 5.230737 2.812060 0.000000 4.505116 2.387085 2.396638 2.463597 1.358001 2.742667 5.312511 0.000000 5.119441 4.907999 2.461642 4.303001 1.489655 3.759018 6.554579 2.524185 0.000000 4.047006 1.207773 2.846847 1.450949 2.482414 2.391697 4.360852 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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 20 H 1S 2S 21 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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0.74213 0.85033 0.84093 0.96997 0.04786 0.10570 0.29703 1.17429 0.81411 0.74817 0.52929 0.93775 0.90169 0.81630 0.25757 0.02850 0.25301 1.17414 0.81432 0.72271 0.72590 0.91254 0.90840 0.93478 0.20684 0.19945 0.21014 1.17448 0.81404 0.79395 0.24790 0.87102 0.89483 0.75755 0.16610 0.08752 0.17224 1.17418 0.81437 0.72192 0.68455 0.86603 0.92897 0.93607 0.11637 0.22712 0.20710 0.49188 0.18421 0.50390 0.20903 0.50391 0.20905 0.51107 0.23459 0.50743 0.24806 0.50738 0.24777 0.50668 0.23454 0.51071 0.25731 0.51071 0.25729 0.50946 0.25709 -0.1176 -6.2657 0.9182 6.3337 -57.8874 -77.7316 -74.3043 -11.8030 1.9946 2.1820 12.0870 -7.7572 -4.3299 -11.8030 1.9946 2.1820 50.0228 -0.5908 55.2752 20.2342 11.2921 14.8596 18.3750 17.4292 28.0404 3.0942 -2259.4878 -849.6734 -139.6966 -42.2436 -21.4206 -56.9017 59.0908 -34.5855 35.7036 -558.0757 -447.8293 -160.8248 13.1650 -2.5241 0.3356 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.15269999999998 AuxInfo=1/0/N:11,9,7,8,5,10,6,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.1/rA:21SO1NN2C3C3CC3CC3CHHHHHHHHHH/rB:;;;s3;s1s3s4;s1;s5;s5;s2s4s8;s7;s3;s7;s7;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.117565 0.000000 2.717518 4.084485 0.000000 2.761307 2.356845 2.393661 0.000000 4.052696 3.654719 1.403292 2.835919 0.000000 1.833385 3.532177 1.398643 1.309689 2.424656 0.000000 1.900646 4.959950 4.150715 2.927944 5.258798 2.839711 0.000000 4.579794 2.414961 2.387913 2.476468 1.378249 2.752567 5.328807 0.000000 5.168736 4.978200 2.475420 4.339289 1.509097 3.775055 6.600894 2.565765 0.000000 4.113092 1.263206 2.821500 1.446793 2.494674 2.388757 4.349112 1.476146 3.918395 0.000000 2.804917 6.464789 5.423184 4.458152 6.643293 4.226005 1.534299 6.827715 7.898602 5.883298 0.000000 2.764789 5.106287 1.022679 3.298037 2.111242 2.105235 4.497233 3.317792 2.629380 3.843598 5.569687 0.000000 2.452988 4.538571 4.268033 2.744532 5.229053 2.934072 1.100330 5.137313 6.621890 4.055378 2.210048 4.741282 0.000000 2.452845 4.536941 4.269086 2.743032 5.230367 2.933999 1.100329 5.138058 6.623954 4.054801 2.210225 4.742913 1.783129 0.000000 5.672258 2.684214 3.388575 3.462762 2.148434 3.844536 6.366287 1.092481 2.818370 2.208518 7.879399 4.240322 6.121957 6.122924 0.000000 5.304524 5.635569 2.787728 4.818760 2.171438 4.114728 6.847210 3.289462 1.106741 4.547768 8.059913 2.688090 7.038829 6.811043 3.584067 0.000000 5.305555 5.634184 2.789042 4.818437 2.171279 4.115236 6.846472 3.287894 1.106723 4.546536 8.059381 2.690390 6.807280 7.040134 3.581626 1.788786 0.000000 6.116976 5.023030 3.399583 4.895303 2.153220 4.573610 7.410987 2.688333 1.100343 4.160110 8.778559 3.698061 7.354270 7.355836 2.487775 1.785992 1.786093 0.000000 3.009906 7.023584 5.646663 4.947396 6.917670 4.566204 2.198090 7.214880 8.089513 6.371263 1.104401 5.675601 3.129137 2.568535 8.278246 8.100043 8.295400 9.010775 0.000000 3.010475 7.024361 5.646117 4.948147 6.916820 4.566399 2.198113 7.214329 8.088050 6.371488 1.104418 5.674633 2.568012 3.129286 8.277471 8.293773 8.097994 9.009655 1.792319 0.000000 3.793065 6.727612 6.288209 4.982996 7.420430 5.000245 2.161633 7.438202 8.751385 6.338002 1.105207 6.538200 2.550753 2.550610 8.445753 8.958891 8.957835 9.572528 1.786311 1.786322 0.000000 1.6188313 0.5594419 0.4190946 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= 134 134 134 134 134 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 20360 LenC2= 3780 LenP2D= 12699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.46D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 134 134 134 134 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -854.534509093328 -853.641625513415 0.892883579913 -854.484107843035 -0.842482329620 -854.845392694445 -0.361284851410 -854.845261936036 0.000130758409 -854.855230959886 -0.009969023851 -854.856574968591 -0.001344008705 -854.856937515018 -0.000362546427 -854.856999767364 -0.000062252345 -854.857008012453 -0.000008245089 -854.857009803677 -0.000001791225 -854.857085976162 -0.000076172485 -854.857086112372 -0.000000136210 -854.857086070578 0.000000041794 -854.857086133161 -0.000000062583 -854.857086136538 -0.000000003377 -854.857086136570 -0.000000000032 -854.857086136579 -0.000000000009 -854.857086136590 -0.000000000011 -854.857086137 19 8.521371984928e+02 -3.368793516848e+03 9.829188697974e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.62483396e-02 -2.46510977e+00 3.61256393e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.007972236 -0.027730660 0.003951979 0.018189092 0.076970172 -0.011017809 0.007745767 0.018749988 -0.002639822 0.001305873 0.007530712 -0.001088424 -0.012776843 -0.016539290 0.002185478 0.016979081 -0.008268554 0.001472795 0.001926354 0.024381282 -0.003550048 0.002864318 0.017849343 -0.002580770 0.013422940 -0.005965605 0.001106331 -0.021416553 -0.069705042 0.009909036 -0.018188790 0.001823936 -0.000525876 -0.001459847 -0.002869308 0.000411756 0.000065325 -0.005175867 -0.002013713 0.000008712 -0.004382068 0.003403193 0.004565257 -0.002628531 0.000465384 -0.002259396 -0.002859745 -0.002522450 -0.002313155 -0.002015378 0.003165737 -0.002031524 0.002243156 -0.000351960 0.001006688 -0.002746099 -0.003015087 0.000894704 -0.001744166 0.003693113 -0.000555765 0.003081723 -0.000458844 0.076970172 0.015740088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -854.866884409595 -854.866906096628 -0.000021687033 -854.866897167454 0.000008929174 -854.866920731016 -0.000023563561 -854.866922904071 -0.000002173055 -854.867000652728 -0.000077748657 -854.867000619228 0.000000033500 -854.867000588786 0.000000030443 -854.867000842195 -0.000000253409 -854.867000851363 -0.000000009168 -854.867000851816 -0.000000000452 -854.867000851876 -0.000000000061 -854.867000851874 0.000000000002 -854.867000852 13 8.516407351519e+02 -3.351284203883e+03 9.744554403197e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O 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 -88.105353 -18.723280 -14.076872 -13.998449 -10.017297 -9.993051 -9.987840 -9.935143 -9.929811 -9.916340 -9.902600 -7.706923 -5.730186 -5.724821 -5.716547 -0.945421 -0.920132 -0.834111 -0.759181 -0.731753 -0.677312 -0.662852 -0.595134 -0.581092 -0.544983 -0.526518 -0.484410 -0.427977 -0.427349 -0.414375 -0.403617 -0.386941 -0.384959 -0.380345 -0.360236 -0.344847 -0.332405 -0.330891 -0.324651 -0.300210 -0.285730 -0.226920 -0.215985 -0.211279 -0.188977 -0.064696 -0.056247 -0.025267 0.015603 0.038629 0.069584 0.076786 0.101304 0.109943 0.113338 0.134720 0.141480 0.149087 0.155954 0.161010 0.164218 0.180043 0.182812 0.192857 0.215118 0.223859 0.228981 0.236424 0.248455 0.265322 0.266445 0.273952 0.280183 0.292973 0.311125 0.315353 0.343754 0.347460 0.365709 0.369267 0.388155 0.401777 0.407843 0.419541 0.439049 0.459480 0.479934 0.488914 0.527443 0.550051 0.565457 0.580191 0.603456 0.634044 0.653141 0.660468 0.728655 0.744621 0.781255 0.783466 0.799333 0.808359 0.834180 0.859086 0.894613 0.913377 0.922926 0.976631 0.977556 1.029836 1.033957 1.062258 1.070509 1.083653 1.099600 1.120236 1.150324 1.234859 1.270748 1.285090 1.344773 1.419673 1.712696 5.111668 5.129089 5.236207 7.416083 22.349419 22.412882 22.491263 22.515717 22.596140 22.620604 22.680656 31.441957 31.529837 41.575751 191.670627 121.096022 29.117400 22.044452 22.044815 15.957246 15.957632 15.957356 15.957761 15.955599 15.953747 15.957239 18.391966 17.451623 17.460304 17.472118 2.012845 2.429159 2.104987 1.756653 1.652657 1.522412 1.770657 1.683721 1.819837 1.595782 1.632855 1.477706 1.050216 1.472287 0.929983 1.397792 1.135767 1.408224 1.184967 1.420362 1.688426 1.515454 2.050415 1.118123 1.703336 1.377398 2.035980 1.908679 1.826207 2.362202 1.870855 1.898729 1.796169 2.616620 1.394904 2.173281 1.113609 1.227693 1.132620 1.043942 1.471428 1.578192 0.975536 1.747307 1.105217 1.137738 1.307241 0.988196 1.281362 1.385675 1.307752 1.783586 1.689405 1.281503 1.250244 1.605405 1.590499 1.569221 1.280338 1.448046 1.860103 1.723322 1.445214 2.825516 1.985266 1.384291 2.723244 2.126740 1.499753 3.137824 2.552669 1.865159 2.351505 2.155001 3.506399 2.435521 2.907311 2.584327 2.471347 2.359851 2.159807 2.426255 2.365785 2.618149 2.644444 2.596807 2.795868 2.714881 2.885838 3.137367 2.860924 3.067999 2.992282 2.807744 2.773071 2.530266 2.531257 2.606733 2.687525 2.588199 2.754774 2.671251 2.592426 2.597933 2.749620 3.728129 4.110744 5.183481 13.841806 13.881259 13.882127 29.767694 57.404405 57.402459 57.402328 57.407122 57.389604 57.380227 57.390960 80.074008 80.071294 105.843801 495.236497 8.516407351519D+02 PT388.700S Mon Dec 4 14:03:35 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O N N C C C C C C C H H H H H H H H H H 0.231304 -0.181293 -0.386360 0.049260 0.444490 -0.259117 -0.570017 -0.460683 -0.809209 0.020376 -0.676676 0.323912 0.287072 0.287034 0.254339 0.244508 0.244848 0.258784 0.231978 0.232000 0.233450 0.00000 -9.99305 -9.98784 -9.93514 -9.92981 -9.91634 -9.90260 -7.70692 -5.73019 -5.72482 -5.71655 -0.94542 -0.92013 -0.83411 -0.75918 -0.73175 -0.67731 -0.66285 -0.59513 -0.58109 -0.54498 -0.52652 -0.48441 -0.42798 -0.42735 -0.41437 -0.40362 -0.38694 -0.38496 -0.38035 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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 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 20 H 1S 2S 21 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 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 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 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|20 H 1S|2S|21 H 1S|2S 0.74105 1.22734 0.97791 1.00780 1.07984 0.84504 1.78866 1.79667 1.81008 0.21214 0.21127 0.20950 0.57754 0.67573 0.84306 0.31930 0.56695 0.93352 1.13254 0.85915 0.97704 0.85543 1.31777 1.04830 1.00168 0.44157 0.22705 0.36753 1.15912 0.83116 0.82676 0.73007 0.97920 0.99408 1.15587 0.04208 0.19366 0.44851 1.15972 0.83034 0.88210 0.73175 1.05170 0.99727 0.89320 0.14715 -0.04719 0.29794 1.17447 0.81408 0.77143 0.28047 0.81001 0.94761 0.77902 -0.14500 -0.03930 0.19996 1.17443 0.81431 0.77091 0.49422 0.86056 0.88568 0.79475 0.07901 0.14573 0.22639 1.17438 0.81420 0.72918 0.75137 0.84817 0.80293 0.97206 0.05183 0.11833 0.28205 1.17433 0.81412 0.74952 0.53743 0.93642 0.89262 0.80682 0.24492 0.02665 0.25178 1.17417 0.81433 0.72280 0.72853 0.90782 0.90254 0.93193 0.20124 0.19608 0.20703 1.17454 0.81409 0.79212 0.27344 0.86001 0.87927 0.74984 0.16598 0.07309 0.18509 1.17422 0.81439 0.72197 0.69385 0.85246 0.92826 0.93326 0.11296 0.22404 0.20808 0.49035 0.18304 0.50760 0.20275 0.50758 0.20260 0.50887 0.23818 0.50516 0.25223 0.50516 0.25209 0.50748 0.23445 0.50874 0.26277 0.50874 0.26279 0.50727 0.26089 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O N N C C C C C C C H H H H H H H H H H 0.176594 -0.228054 -0.360520 0.056002 0.407255 -0.245991 -0.544510 -0.434616 -0.786465 0.032528 -0.663473 0.326608 0.289643 0.289818 0.252943 0.242610 0.242755 0.258072 0.228487 0.228470 0.231843 0.00000 -9.02028925e-03 -2.57819853e+00 3.82639077e-01 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0.000090242 -0.000000937 0.000119908 -0.000044525 0.000075940 0.000119771 -0.000071496 -0.000054232 -0.000125390 0.000109474 -0.000007941 0.000119379 0.000017177 0.000035860 0.000113035 -0.000001929 -0.000034446 0.000077835 -0.000048597 0.000019255 -0.000065280 0.000084426 0.000023156 -0.000065305 0.000070762 -0.000054926 -0.000115978 0.000003519 -0.000005767 160.15269999999998 AuxInfo=1/0/N:11,9,7,8,5,10,6,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.1/rA:21SO1NN2C3C3CC3CC3CHHHHHHHHHH/rB:;;;s3;s1s3s4;s1;s5;s5;s2s4s8;s7;s3;s7;s7;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000222584 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H10N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.15269999999998 0 1 AuxInfo=1/0/N:11,9,7,8,5,10,6,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.1/rA:21SO1NN2C3C3CC3CC3CHHHHHHHHHH/rB:;;;s3;s1s3s4;s1;s5;s5;s2s4s8;s7;s3;s7;s7;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28689.inp" -scrdir="/scratch/" chk=000222584-Freq.chk nprocshared=4 mem=3GB #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 000222584 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.001080 0.000330 0.008970 0.004302 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.025391e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 670.3210268161 138 316 138 45 45 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 21 21 21 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 0 160.15269999999998 AuxInfo=1/0/N:11,9,7,8,5,10,6,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.1/rA:21SO1NN2C3C3CC3CC3CHHHHHHHHHH/rB:;;;s3;s1s3s4;s1;s5;s5;s2s4s8;s7;s3;s7;s7;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.117565 0.000000 2.717518 4.084484 0.000000 2.761307 2.356845 2.393661 0.000000 4.052695 3.654718 1.403292 2.835918 0.000000 1.833385 3.532177 1.398643 1.309689 2.424656 0.000000 1.900646 4.959950 4.150716 2.927945 5.258797 2.839711 0.000000 4.579795 2.414960 2.387913 2.476468 1.378250 2.752567 5.328808 0.000000 5.168736 4.978199 2.475419 4.339289 1.509097 3.775054 6.600894 2.565765 0.000000 4.113091 1.263206 2.821500 1.446792 2.494673 2.388757 4.349112 1.476146 3.918394 0.000000 2.804917 6.464790 5.423185 4.458152 6.643293 4.226005 1.534300 6.827715 7.898602 5.883297 0.000000 2.764790 5.106287 1.022679 3.298037 2.111242 2.105234 4.497233 3.317794 2.629381 3.843598 5.569687 0.000000 2.452989 4.538571 4.268034 2.744532 5.229053 2.934073 1.100330 5.137313 6.621890 4.055378 2.210048 4.741282 0.000000 2.452845 4.536942 4.269086 2.743033 5.230367 2.934000 1.100329 5.138059 6.623953 4.054800 2.210225 4.742913 1.783129 0.000000 5.672259 2.684214 3.388575 3.462762 2.148435 3.844536 6.366287 1.092481 2.818370 2.208518 7.879399 4.240322 6.121958 6.122924 0.000000 5.304524 5.635568 2.787728 4.818759 2.171437 4.114728 6.847210 3.289462 1.106741 4.547768 8.059913 2.688091 7.038829 6.811042 3.584066 0.000000 5.305556 5.634184 2.789043 4.818437 2.171279 4.115236 6.846473 3.287894 1.106723 4.546536 8.059381 2.690390 6.807280 7.040134 3.581626 1.788786 0.000000 6.116977 5.023030 3.399584 4.895304 2.153221 4.573610 7.410988 2.688334 1.100344 4.160111 8.778560 3.698062 7.354271 7.355837 2.487775 1.785992 1.786093 0.000000 3.009905 7.023584 5.646663 4.947396 6.917669 4.566204 2.198090 7.214880 8.089512 6.371262 1.104401 5.675601 3.129137 2.568535 8.278246 8.100043 8.295400 9.010775 0.000000 3.010474 7.024361 5.646117 4.948147 6.916819 4.566399 2.198114 7.214329 8.088049 6.371487 1.104419 5.674632 2.568012 3.129286 8.277471 8.293773 8.097994 9.009655 1.792320 0.000000 3.793065 6.727612 6.288209 4.982996 7.420430 5.000245 2.161633 7.438202 8.751385 6.338002 1.105207 6.538200 2.550754 2.550610 8.445754 8.958891 8.957836 9.572528 1.786312 1.786322 0.000000 C7H10N2OS 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 0 160.15269999999998 AuxInfo=1/0/N:11,9,7,8,5,10,6,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.1/rA:21SO1NN2C3C3CC3CC3CHHHHHHHHHH/rB:;;;s3;s1s3s4;s1;s5;s5;s2s4s8;s7;s3;s7;s7;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6188316 0.5594419 0.4190946 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= 20360 LenC2= 3780 LenP2D= 12699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.46D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 133 133 134 134 134 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -854.538657623318 -853.537173711166 1.001483912152 -854.480280251116 -0.943106539949 -854.855483309230 -0.375203058114 -854.856607407723 -0.001124098494 -854.864146281517 -0.007538873794 -854.866415456251 -0.002269174734 -854.866818959131 -0.000403502880 -854.866937216685 -0.000118257554 -854.866946017631 -0.000008800946 -854.866948853173 -0.000002835542 -854.866974785523 -0.000025932350 -854.866974926180 -0.000000140657 -854.866974843401 0.000000082779 -854.866974943141 -0.000000099740 -854.866974955158 -0.000000012017 -854.866974955207 -0.000000000049 -854.866974955237 -0.000000000030 -854.866974955256 -0.000000000020 -854.866974955 19 8.516408174639e+02 -3.351284496743e+03 9.744556775078e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 402653184 MDV= 356577141 LenX= 356577141 LenY= 356557656 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347523. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.34D-15 1.52D-09 XBig12= 3.65D+02 1.27D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.34D-15 1.52D-09 XBig12= 1.84D+02 2.49D+00. 63 vectors produced by pass 2 Test12= 6.34D-15 1.52D-09 XBig12= 1.18D+00 1.49D-01. 63 vectors produced by pass 3 Test12= 6.34D-15 1.52D-09 XBig12= 7.84D-04 4.10D-03. 41 vectors produced by pass 4 Test12= 6.34D-15 1.52D-09 XBig12= 1.07D-07 4.27D-05. 9 vectors produced by pass 5 Test12= 6.34D-15 1.52D-09 XBig12= 1.08D-11 5.33D-07. 2 vectors produced by pass 6 Test12= 6.34D-15 1.52D-09 XBig12= 9.08D-16 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 304 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.295 3.771 129.621 0.010 0.014 57.556 230.758 29.153 328.306 0.032 0.055 88.737 (Enter /mnt/data/applications/G09/g09/l716.exe) PT558.300S Mon Dec 4 14:06:12 2017 -88.10534 -18.72328 -14.07687 -13.99844 -10.01729 -9.99305 -9.98785 -9.93515 -9.92981 -9.91634 -9.90260 -7.70692 -5.73018 -5.72482 -5.71654 -0.94542 -0.92013 -0.83411 -0.75918 -0.73175 -0.67731 -0.66285 -0.59513 -0.58109 -0.54498 -0.52651 -0.48441 -0.42797 -0.42735 -0.41438 -0.40361 -0.38694 -0.38496 -0.38034 -0.36024 -0.34485 -0.33240 -0.33089 -0.32465 -0.30021 -0.28573 -0.22691 -0.21598 -0.21128 -0.18898 -0.06469 -0.05625 -0.02527 0.01560 0.03863 0.06959 0.07678 0.10130 0.10994 0.11334 0.13472 0.14148 0.14907 0.15595 0.16101 0.16422 0.18006 0.18281 0.19286 0.21514 0.22382 0.22899 0.23644 0.24847 0.26533 0.26645 0.27395 0.28019 0.29296 0.31114 0.31538 0.34376 0.34748 0.36572 0.36926 0.38812 0.40178 0.40785 0.41959 0.43906 0.45949 0.47990 0.48892 0.52743 0.55006 0.56546 0.58020 0.60345 0.63403 0.65315 0.66042 0.72861 0.74461 0.78124 0.78348 0.79934 0.80835 0.83418 0.85909 0.89461 0.91336 0.92290 0.97659 0.97753 1.02981 1.03395 1.06226 1.07051 1.08365 1.09960 1.12016 1.15032 1.23483 1.27074 1.28511 1.34477 1.41967 1.71270 5.11164 5.12909 5.23619 7.41609 22.34942 22.41289 22.49126 22.51570 22.59614 22.62059 22.68065 31.44196 31.52985 41.57575 191.67063 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 S O N N C C C C C C C H H H H H H H H H H 0.176615 -0.228058 -0.360556 0.055959 0.407190 -0.245911 -0.544468 -0.434539 -0.786483 0.032503 -0.663422 0.326612 0.289637 0.289815 0.252893 0.242618 0.242769 0.258081 0.228470 0.228451 0.231824 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O N N C C C C C C C 0.176615 -0.228058 -0.033944 0.055959 0.407190 -0.245911 0.034984 -0.181646 -0.043016 0.032503 0.025324 0.00000 8.50931109e-02 -2.60498842e+00 3.31032284e-03 1.54294571e+02 3.77143783e+00 1.29620791e+02 9.56064367e-03 1.43325002e-02 5.75556763e+01 -16.8408 -4.5219 -0.0018 -0.0012 -0.0010 4.8176 19.9187 41.6496 99.3902 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 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 18.3569 41.0648 99.3897 104.2210 128.7959 147.4014 203.5336 229.0856 236.4063 265.1957 328.4528 413.7991 482.5904 530.3861 541.7630 572.4017 593.7487 622.1066 623.4216 737.2264 770.0373 837.9370 867.8272 869.2501 965.2562 993.5553 1031.0838 1047.6066 1051.9633 1067.9647 1106.3334 1179.2331 1215.2816 1228.9944 1278.5104 1345.5844 1397.0108 1403.3448 1421.2950 1446.9778 1465.6247 1470.2545 1470.4930 1481.6365 1540.7181 1603.2424 1650.9758 2979.9055 2989.2235 3056.5879 3056.6332 3085.5942 3086.9023 3117.3697 3136.5123 3185.6633 3528.1564 1.9845 3.6586 4.0371 1.4997 2.1815 6.1857 3.7791 1.0999 3.8818 4.1735 4.2495 8.2905 6.8087 5.3300 4.0630 7.9666 1.2009 7.2525 4.7435 3.8714 1.1160 7.5988 6.6441 1.4639 2.2537 1.8440 2.1857 1.2204 1.5257 2.2136 4.0130 4.4456 1.6719 1.2245 1.2587 1.8749 1.2065 1.2858 3.1093 1.0872 1.0433 1.1898 1.0395 1.0489 3.6239 10.0617 6.0557 1.0390 1.0354 1.0604 1.0981 1.0968 1.1013 1.0970 1.1084 1.0934 1.0784 0.0004 0.0036 0.0235 0.0096 0.0213 0.0792 0.0922 0.0340 0.1278 0.1729 0.2701 0.8364 0.9343 0.8834 0.7026 1.5379 0.2494 1.6537 1.0862 1.2397 0.3899 3.1435 2.9482 0.6517 1.2372 1.0725 1.3691 0.7891 0.9948 1.4875 2.8940 3.6423 1.4548 1.0897 1.2122 2.0001 1.3873 1.4919 3.7007 1.3411 1.3204 1.5154 1.3244 1.3566 5.0684 15.2377 9.7252 5.4357 5.4509 5.8369 6.0448 6.1525 6.1830 6.2812 6.4245 6.5378 7.9089 0.2276 7.9173 5.8081 0.2040 0.4252 0.0280 0.5453 0.1365 0.5955 1.7528 1.3127 17.4035 0.4100 10.8943 10.4690 0.8581 89.9463 0.6787 5.1220 0.0221 10.2113 3.7635 36.3009 32.1534 0.8157 26.7237 6.0341 0.0500 9.5979 1.2842 5.4576 163.6735 112.4330 0.7205 18.7623 12.3368 19.1989 31.6181 165.8753 7.3865 18.1759 28.8738 16.2235 8.3219 570.5783 62.0846 299.7507 21.0188 28.8829 1.5932 14.4844 20.2620 18.5186 9.7838 15.4588 3.6209 45.0547 16 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.02 0.00 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