Gaussian 09 GINC-KIMIK2075 CBGUSER 000253309 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:13,10,7,11,12,6,8,4,5,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:22OO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s5;s1s6;s2s4;s7s8;s9;s3s11;s1;s6;s7;s3;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6217.inp" -scrdir="/scratch/" chk=000253309.chk nprocshared=4 mem=3GB #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 000253309 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 4 5 6 6 7 7 8 9 10 11 11 12 13 13 13 8 13 9 5 12 16 5 6 9 7 8 14 10 15 10 11 17 12 18 19 20 21 22 1.3806 1.4462 1.217 1.4185 1.3951 1.0133 1.4149 1.3975 1.4969 1.4118 1.403 1.0955 1.3903 1.0879 1.4071 1.4643 1.0871 1.3553 1.0887 1.0969 1.0992 1.0934 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 8 5 5 12 5 5 6 3 3 4 4 4 8 5 5 10 1 1 6 2 2 4 7 7 8 9 9 12 3 3 11 1 1 1 20 20 21 1 3 3 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 13 13 13 13 13 13 13 12 16 16 6 9 9 4 7 7 8 14 14 10 15 15 6 10 10 4 11 11 8 17 17 12 18 18 11 19 19 20 21 22 21 22 22 117.7968 120.5839 119.0912 120.3249 119.4584 120.6326 119.909 119.6204 119.7844 120.5952 119.2908 120.0349 120.6744 119.8443 120.4602 119.6956 112.8689 125.5393 121.5919 121.8251 123.3886 114.7863 119.2196 119.7876 120.9928 122.4757 115.6895 121.8348 121.9011 115.6325 122.4664 101.5414 110.5188 110.5184 110.7936 110.794 112.1933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 13 13 8 8 8 12 12 16 16 5 5 16 16 6 6 9 9 5 5 9 9 5 5 6 6 3 3 4 4 4 4 14 14 5 5 15 15 1 1 6 6 2 2 4 4 9 9 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 8 8 13 13 13 5 5 5 5 12 12 12 12 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 6 10 20 21 22 4 7 4 7 11 19 11 19 3 7 3 7 8 14 8 14 2 11 2 11 10 15 10 15 1 10 1 10 8 17 8 17 7 17 7 17 12 18 12 18 3 19 3 19 179.9987 -0.0013 179.9991 62.399 -62.4005 -0.0113 179.9882 -179.9989 0.0005 0.0112 -179.9931 179.9987 -0.0056 179.9957 -0.0037 -0.0048 179.9958 0.0013 -179.9989 -179.9982 0.0016 -179.972 0.0197 0.0276 -179.9808 -179.9966 0.0043 0.0029 -179.9963 -179.998 0.0021 0.0022 -179.9978 0.0004 -179.9995 179.9996 -0.0004 179.9971 -0.0029 -0.0029 179.997 179.971 -0.0277 -0.0205 179.9808 0.0057 -179.9897 -179.9956 0.009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4337 LenP2D= 15333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.34D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01018 0.01081 0.01240 0.01575 0.01622 0.01687 0.01824 0.01926 0.01949 0.02010 0.02026 0.02074 0.02078 0.02082 0.02091 0.02128 0.02315 0.09923 0.10615 0.14083 0.16000 0.16000 0.16000 0.16000 0.16000 0.16021 0.16104 0.16956 0.21782 0.22291 0.22503 0.23650 0.24419 0.24870 0.24999 0.25744 0.29169 0.30889 0.33790 0.34022 0.34215 0.34238 0.34424 0.34546 0.34986 0.35067 0.35326 0.39205 0.40193 0.41270 0.41746 0.43689 0.44688 0.45255 0.45364 0.45425 0.47753 0.52025 0.52292 0.73766 RFO step: Lambda=-3.75422675D-06. 1 2 3 0.00227144 0.00000248 0.00000000 0.00000142 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.65293 2.76745 2.41765 2.65635 2.61471 1.92823 2.70505 2.66886 2.83188 2.67915 2.66069 2.06819 2.65562 2.07348 2.69528 2.76552 2.06693 2.61133 2.06520 2.06705 2.07806 2.09399 2.09399 2.05589 2.12290 2.06937 2.09091 2.07927 2.11153 2.09239 2.07639 2.11254 2.09426 2.10837 2.06816 2.10665 2.09994 2.09607 2.08717 2.02223 2.16783 2.09313 2.12789 2.15241 2.00289 2.09141 2.07854 2.11324 2.12606 2.06182 2.09530 2.12659 2.02309 2.13350 1.83296 1.94501 1.94501 1.91289 1.91289 1.91344 -3.14159 0.00000 3.14159 1.07181 -1.07181 -0.00005 3.14152 -3.14159 -0.00002 0.00005 -3.14152 3.14158 0.00002 3.14156 -0.00001 -0.00007 3.14154 0.00001 3.14158 -3.14155 0.00003 3.14126 0.00019 -0.00037 -3.14144 -3.14156 0.00002 0.00001 3.14159 3.14159 0.00000 0.00002 -3.14157 0.00000 3.14159 -3.14158 0.00001 3.14159 0.00000 0.00000 3.14159 -3.14126 0.00036 -0.00020 3.14143 0.00009 -3.14154 -3.14154 0.00002 -0.00065 -0.00019 -0.00001 0.00037 0.00023 -0.00010 0.00003 0.00008 -0.00007 0.00006 0.00018 -0.00008 0.00006 -0.00008 -0.00059 -0.00009 0.00008 -0.00002 -0.00010 0.00003 -0.00001 -0.00016 -0.00016 -0.00064 -0.00019 0.00011 0.00008 -0.00010 -0.00010 0.00020 0.00009 -0.00017 0.00008 -0.00018 0.00000 0.00019 -0.00002 0.00002 0.00000 0.00020 -0.00052 0.00032 -0.00004 -0.00010 0.00015 -0.00009 0.00020 -0.00011 0.00002 -0.00004 0.00001 0.00002 -0.00007 0.00005 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00000 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 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00022 0.00005 -0.00057 0.00009 0.00009 -0.00001 0.00000 0.00003 0.00057 0.00006 0.00021 -0.00002 0.00017 0.00004 -0.00006 0.00057 0.00010 -0.00009 0.00008 0.00002 0.00000 0.00006 0.00006 -0.00045 -0.00007 0.00000 0.00007 -0.00001 0.00011 -0.00010 0.00012 -0.00020 0.00008 -0.00005 0.00034 -0.00030 -0.00007 0.00000 0.00007 0.00020 -0.00024 0.00003 0.00027 0.00015 -0.00043 0.00001 0.00016 -0.00017 0.00022 -0.00052 0.00030 0.00005 -0.00021 0.00016 -0.00010 0.00003 0.00003 -0.00004 -0.00004 0.00011 0.00000 0.00000 0.00000 0.00009 -0.00009 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00083 -0.00042 0.00076 0.00078 0.00039 -0.00021 0.00009 0.00017 -0.00102 0.00006 0.00013 -0.00021 -0.00011 -0.00029 -0.00120 -0.00107 0.00006 0.00009 -0.00039 0.00006 -0.00002 -0.00055 -0.00055 -0.00136 -0.00055 0.00041 0.00014 -0.00025 -0.00058 0.00083 0.00029 -0.00051 0.00022 -0.00059 -0.00071 0.00130 0.00004 0.00010 -0.00014 0.00050 -0.00154 0.00104 -0.00049 -0.00056 0.00106 -0.00046 0.00088 -0.00041 -0.00028 0.00055 -0.00026 0.00007 -0.00014 0.00007 0.00015 0.00003 0.00003 -0.00017 -0.00017 0.00012 -0.00001 0.00000 0.00000 0.00009 -0.00010 0.00021 0.00027 -0.00002 0.00004 -0.00019 -0.00028 0.00005 -0.00004 0.00010 0.00005 0.00024 0.00018 -0.00003 0.00004 -0.00016 -0.00010 0.00106 -0.00067 0.00119 -0.00053 -0.00010 -0.00006 -0.00004 0.00000 0.00001 0.00000 -0.00006 -0.00007 0.00001 0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00105 -0.00117 0.00070 0.00059 -0.00030 -0.00021 -0.00018 -0.00009 -0.00105 -0.00036 0.00019 0.00087 0.00048 -0.00022 0.00010 0.00020 -0.00045 0.00012 0.00034 -0.00023 0.00006 -0.00025 -0.00126 -0.00050 0.00016 0.00000 -0.00032 0.00007 -0.00002 -0.00049 -0.00049 -0.00181 -0.00062 0.00042 0.00021 -0.00025 -0.00048 0.00073 0.00041 -0.00071 0.00030 -0.00064 -0.00037 0.00100 -0.00003 0.00010 -0.00007 0.00071 -0.00178 0.00107 -0.00022 -0.00041 0.00063 -0.00046 0.00104 -0.00058 -0.00006 0.00003 0.00004 0.00012 -0.00035 0.00023 0.00006 0.00005 0.00005 -0.00021 -0.00021 0.00023 -0.00001 0.00000 0.00000 0.00018 -0.00019 0.00022 0.00028 -0.00003 0.00004 -0.00020 -0.00029 0.00005 -0.00004 0.00011 0.00005 0.00025 0.00019 -0.00003 0.00004 -0.00017 -0.00010 0.00109 -0.00068 0.00123 -0.00054 -0.00010 -0.00006 -0.00004 0.00001 0.00001 0.00000 -0.00006 -0.00007 0.00001 0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00109 -0.00120 0.00072 0.00060 -0.00031 -0.00021 -0.00019 -0.00009 2.65187 2.76709 2.41784 2.65722 2.61519 1.92801 2.70515 2.66906 2.83143 2.67927 2.66103 2.06796 2.65568 2.07323 2.69402 2.76502 2.06709 2.61133 2.06488 2.06712 2.07804 2.09349 2.09349 2.05408 2.12228 2.06979 2.09111 2.07902 2.11105 2.09312 2.07680 2.11183 2.09455 2.10773 2.06780 2.10765 2.09992 2.09617 2.08710 2.02294 2.16605 2.09420 2.12767 2.15200 2.00352 2.09095 2.07958 2.11266 2.12600 2.06184 2.09534 2.12671 2.02274 2.13373 1.83302 1.94506 1.94506 1.91268 1.91268 1.91367 3.14159 0.00001 3.14159 1.07200 -1.07201 0.00016 -3.14139 3.14157 0.00002 -0.00015 3.14138 -3.14155 -0.00002 -3.14152 0.00003 0.00018 -3.14146 -0.00002 -3.14157 3.14147 -0.00007 -3.14083 -0.00050 0.00086 3.14120 3.14152 -0.00004 -0.00003 -3.14159 -3.14158 0.00000 -0.00004 3.14155 0.00001 -3.14158 3.14157 -0.00002 3.14159 -0.00001 0.00001 3.14159 3.14084 -0.00084 0.00052 -3.14116 -0.00022 3.14144 3.14146 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000646 0.000145 0.009848 0.002271 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.197540e-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 R22 R23 1 1 2 3 3 3 4 4 4 5 6 6 7 7 8 9 10 11 11 12 13 13 13 8 13 9 5 12 16 5 6 9 7 8 14 10 15 10 11 17 12 18 19 20 21 22 1.4039 1.4645 1.2794 1.4057 1.3836 1.0204 1.4315 1.4123 1.4986 1.4177 1.408 1.0944 1.4053 1.0972 1.4263 1.4634 1.0938 1.3819 1.0929 1.0938 1.0997 1.1081 1.1081 -DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-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 = -0.0002|-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 A33 A34 A35 A36 A37 8 5 5 12 5 5 6 3 3 4 4 4 8 5 5 10 1 1 6 2 2 4 7 7 8 9 9 12 3 3 11 1 1 1 20 20 21 1 3 3 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 13 13 13 13 13 13 13 12 16 16 6 9 9 4 7 7 8 14 14 10 15 15 6 10 10 4 11 11 8 17 17 12 18 18 11 19 19 20 21 22 21 22 22 117.7937 121.6334 118.5664 119.8003 119.1332 120.9815 119.8853 118.9685 121.0394 119.9921 120.8008 118.4971 120.7022 120.3179 120.0959 119.5862 115.8653 124.2074 119.9272 121.9189 123.324 114.7571 119.8288 119.0914 121.0798 121.8145 118.1335 120.052 121.8449 115.9145 122.2406 105.021 111.4406 111.4407 109.6005 109.6005 109.6318 -DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-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 = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 13 13 8 8 8 12 12 16 16 5 5 16 16 6 6 9 9 5 5 9 9 5 5 6 6 3 3 4 4 4 4 14 14 5 5 15 15 1 1 6 6 2 2 4 4 9 9 18 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 8 8 13 13 13 5 5 5 5 12 12 12 12 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 6 10 20 21 22 4 7 4 7 11 19 11 19 3 7 3 7 8 14 8 14 2 11 2 11 10 15 10 15 1 10 1 10 8 17 8 17 7 17 7 17 12 18 12 18 3 19 3 180.0003 0.0003 180.0 61.4104 -61.4104 -0.0031 -180.0042 180.0001 -0.0009 0.0027 180.0044 -180.0006 0.0011 -180.0018 -0.0007 -0.004 -180.0029 0.0004 -180.0007 180.0026 0.0015 -180.019 0.0107 -0.0212 180.0085 180.0016 0.001 0.0005 -180.0001 -180.0001 0.0 0.0011 180.0012 -0.0001 -180.0002 180.0005 0.0004 179.9999 0.0 -0.0002 180.0 180.0189 0.0208 -0.0113 -180.0094 0.0051 180.0032 180.0031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:13,10,7,11,12,6,8,4,5,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:22OO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s5;s1s6;s2s4;s7s8;s9;s3s11;s1;s6;s7;s3;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.997048 0.000000 5.572643 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2.456185 6.229959 2.890906 7.401904 7.495644 0.000000 2.599264 2.541418 4.601479 2.160396 3.437714 1.094437 3.922098 2.180303 2.702306 3.451582 4.143899 4.869102 4.059892 0.000000 4.662306 5.864473 2.704817 3.463139 2.184959 3.924960 1.097237 3.443769 4.732225 2.168269 4.900321 4.085229 4.950645 5.019335 0.000000 6.214747 5.183878 1.020376 3.362758 2.094950 4.541705 2.643892 4.817273 3.904513 4.041027 3.332316 2.087811 6.919103 5.488767 2.454774 0.000000 2.789192 6.204097 4.615015 3.936529 3.433364 3.450626 2.160057 2.200292 5.435083 1.093772 6.196059 5.848007 2.584854 4.366160 2.478832 4.741315 0.000000 7.084796 2.683673 3.401657 3.492350 3.942731 4.702162 5.360155 5.933668 2.200971 6.208666 1.092854 2.148580 8.377641 4.868814 5.970469 4.228624 7.277009 0.000000 7.501700 4.580116 2.105664 3.917351 3.392610 5.328650 4.563396 6.135166 3.491993 5.815650 2.172260 1.093834 8.512879 5.956952 4.715113 2.370832 6.718952 2.512760 0.000000 2.046630 7.062040 7.510362 5.726706 6.112605 4.429226 5.362258 3.329867 6.944290 3.963069 8.206113 8.418013 1.099662 4.527904 6.047151 7.965840 3.678636 9.131344 9.460399 0.000000 2.135160 6.908493 6.516342 5.141080 5.187495 4.094719 4.221022 2.784142 6.515308 2.879306 7.595688 7.572786 1.108091 4.556502 4.743329 6.826847 2.381541 8.600385 8.548441 1.804066 0.000000 2.135161 6.908424 6.516332 5.141084 5.187494 4.094724 4.221020 2.784144 6.515331 2.879304 7.595660 7.572758 1.108091 4.556515 4.743323 6.826835 2.381534 8.600335 8.548395 1.804066 1.811296 0.000000 1.6958747 0.5290637 0.4043254 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= 145 145 146 146 146 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4332 LenP2D= 15279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.48D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -590.672630062127 -589.861702268704 0.810927793423 -590.624615483366 -0.762913214662 -590.885977642501 -0.261362159135 -590.892758489365 -0.006780846864 -590.898130472529 -0.005371983165 -590.898987115341 -0.000856642812 -590.899005251488 -0.000018136147 -590.899008890991 -0.000003639503 -590.899027591625 -0.000018700634 -590.899024146105 0.000003445520 -590.899028132849 -0.000003986744 -590.899028181870 -0.000000049020 -590.899028240137 -0.000000058267 -590.899028246191 -0.000000006053 -590.899028246500 -0.000000000309 -590.899028246527 -0.000000000027 -590.899028246537 -0.000000000010 -590.899028247 18 5.886509113236e+02 -2.857966042074e+03 9.389204670160e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.31401685e-01 2.82210323e+00 -5.06850643e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.004398312 -0.006751247 0.000000710 0.002821272 -0.086058228 0.000020981 -0.000417697 -0.015813560 -0.000005519 -0.009577218 -0.003171552 -0.000005256 -0.010769739 0.017738348 -0.000001135 0.000103235 0.000392480 0.000001731 -0.007009732 0.002494112 0.000002155 -0.005133824 -0.015036137 -0.000000964 -0.001963408 0.075323678 -0.000012988 0.008148138 0.003032480 0.000000704 0.000104616 -0.021028589 -0.000009065 0.001980746 0.028984587 0.000004667 0.003362668 -0.014732094 0.000000540 -0.000554516 0.001559525 0.000001289 -0.001047748 0.005878614 -0.000000876 -0.000194208 0.005122605 0.000001100 0.003716274 0.002818776 -0.000000461 -0.004358144 0.000866753 0.000005461 0.001636086 -0.000269693 -0.000002372 0.006826513 0.004963931 -0.000000251 0.003964120 0.006842063 0.005490143 0.003964254 0.006843147 -0.005490594 0.086058228 0.015668313 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -590.908048288202 -590.908084833353 -0.000036545151 -590.907896411465 0.000188421888 -590.908116375788 -0.000219964323 -590.908129277164 -0.000012901377 -590.908135250734 -0.000005973569 -590.908135122393 0.000000128341 -590.908135352008 -0.000000229615 -590.908135432434 -0.000000080426 -590.908135469004 -0.000000036570 -590.908135470347 -0.000000001343 -590.908135470385 -0.000000000038 -590.908135470399 -0.000000000014 -590.908135470396 0.000000000004 -590.908135470 14 5.880758085848e+02 -2.842973701502e+03 9.317487651745e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796093 -18.714513 -14.066245 -9.971239 -9.965625 -9.964404 -9.963279 -9.955610 -9.927112 -9.924259 -9.920379 -9.905521 -9.901997 -0.971987 -0.913381 -0.902562 -0.785802 -0.723296 -0.700774 -0.689351 -0.643280 -0.590057 -0.574666 -0.564344 -0.513761 -0.489658 -0.484926 -0.442383 -0.425561 -0.417594 -0.407686 -0.398269 -0.391467 -0.382228 -0.377959 -0.351204 -0.335509 -0.332992 -0.320169 -0.313887 -0.285149 -0.281212 -0.236042 -0.217422 -0.181183 -0.176329 -0.078124 -0.045204 -0.024393 0.025386 0.040254 0.045707 0.083723 0.086246 0.104521 0.128114 0.133571 0.136879 0.157439 0.163619 0.164360 0.168174 0.182248 0.189891 0.197117 0.220689 0.226339 0.227174 0.254215 0.258204 0.262593 0.277386 0.289774 0.292989 0.301998 0.314487 0.316185 0.316696 0.336512 0.350060 0.357799 0.361156 0.365908 0.370720 0.382322 0.401596 0.401743 0.410715 0.416880 0.429600 0.445450 0.461605 0.467212 0.470727 0.510715 0.522685 0.537539 0.570215 0.598796 0.609360 0.616878 0.640629 0.645189 0.685936 0.708043 0.733203 0.776481 0.782399 0.807405 0.808941 0.823484 0.827979 0.856754 0.872611 0.912805 0.942461 0.964252 0.970317 0.996085 1.037488 1.038869 1.052167 1.073937 1.101073 1.119247 1.129334 1.152993 1.181613 1.266404 1.334530 1.346450 1.415142 1.454638 1.708015 1.787457 22.253104 22.462638 22.507714 22.525758 22.557332 22.593394 22.657473 22.701314 22.717402 22.776678 31.472446 41.555280 41.588793 29.116446 29.117837 22.045020 15.956747 15.954745 15.956420 15.956313 15.958319 15.954665 15.954867 15.952737 15.953001 15.954013 2.536951 2.133488 2.347081 1.595137 1.678023 1.748397 1.646020 1.640049 1.589981 1.611674 1.670885 1.318164 1.669420 1.446466 1.507889 1.418035 1.152141 1.506520 1.281849 1.127603 1.452200 1.351177 1.593217 1.199016 1.699938 1.442063 2.058463 2.120781 1.488662 1.248345 1.759625 1.806893 2.360621 1.683394 1.561524 1.738257 1.227139 1.883814 1.850737 1.254947 1.369413 1.448978 2.031252 1.270221 1.474924 1.517362 1.209094 1.405703 1.729467 1.549612 1.484261 1.539867 1.085515 1.093961 1.733712 1.255022 1.658113 1.401777 1.876795 1.319575 1.821116 2.257990 1.890329 1.349971 1.348434 1.878550 2.107167 1.455000 1.460320 1.559075 2.347760 1.996830 2.240814 1.442131 1.497707 2.185827 2.048972 2.172460 2.087337 2.427287 1.572422 1.551535 2.300390 2.629699 2.219150 3.145902 1.964628 3.142302 2.384777 2.260210 2.483249 2.468869 2.330000 2.760382 2.424422 2.878211 2.678790 2.342230 2.688785 2.921661 2.650074 2.727804 2.863794 2.862340 2.850198 2.897923 2.830238 2.497398 2.689742 2.820271 2.717350 3.058493 2.633356 2.657484 2.854905 2.781704 2.860566 2.894603 3.453801 3.212553 5.205579 5.382229 57.411191 57.404237 57.390561 57.407870 57.403774 57.406157 57.401134 57.387487 57.397542 57.383875 80.072407 105.841481 105.843488 5.880758085848D+02 PT476.600S 2018-02-15T05:58:40.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C C C H H H H H H H H H -0.251120 -0.226184 -0.419271 0.175464 0.320875 -0.514913 -0.389313 0.333662 0.115693 -0.349340 -0.306731 -0.206574 -0.541051 0.300653 0.228140 0.307907 0.249587 0.248971 0.233737 0.247962 0.220922 0.220925 0.00000 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1.11925 1.12933 1.15299 1.18161 1.26640 1.33453 1.34645 1.41514 1.45464 1.70801 1.78746 22.25310 22.46264 22.50771 22.52576 22.55733 22.59339 22.65747 22.70131 22.71740 22.77668 31.47245 41.55528 41.58879 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79609 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S 1.13234 0.85935 0.94615 0.90226 0.95024 1.16419 1.31328 0.13876 0.37199 0.47896 1.13253 0.85918 0.97258 0.86787 1.33226 1.03279 1.00070 0.47033 0.22591 0.37644 1.15908 0.83121 0.82340 0.73368 0.98095 0.99343 1.15894 0.09001 0.17347 0.45616 1.17434 0.81381 0.75122 0.47571 0.92775 0.89405 0.79106 -0.03621 -0.21801 0.24451 1.17433 0.81393 0.75928 0.34017 0.84298 0.92460 0.82256 -0.03707 -0.15944 0.19743 1.17432 0.81398 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-0.214642 -0.536528 0.301611 0.222595 0.312049 0.245071 0.247962 0.236725 0.249611 0.218797 0.218797 0.00000 6.28953847e-01 3.06557960e+00 9.22347274e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5986 7.7919 0.0002 7.9542 -54.5115 -75.9814 -79.3175 -8.6773 0.0011 -0.0009 15.4253 -6.0446 -9.3807 -8.6773 0.0011 -0.0009 25.1975 55.3518 -0.0281 -2.2873 35.6594 -0.0085 -0.5280 -6.5831 -0.0073 0.0030 -2013.6578 -792.3466 -89.7353 -41.4470 -0.0169 -99.3554 -0.0074 -0.0583 -0.0028 -550.2356 -463.0966 -159.3649 -0.0032 -0.0202 4.9620 0 -590.9081355 3.498E-9 1.809E-4 11.4683208,-4.4939996,-6.9743212,-6.4513738,0.0007828,-0.0006477 C01 [X(C10H9N1O2)] 0.6289538 3.0655796 0.0000922 @ -0.000240534 0.000246803 0.000000145 -0.000026089 0.000006178 0.000025275 -0.000110454 0.000689578 0.000000563 -0.000050681 -0.000211328 0.000020372 0.000244432 -0.000447475 0.000001941 0.000136623 -0.000317882 0.000001470 -0.000128308 0.000142732 -0.000001698 0.000246752 0.000457422 -0.000001608 -0.000050515 0.000279400 -0.000066495 0.000285742 -0.000435544 0.000000344 -0.000042239 -0.000119194 0.000020912 -0.000141338 -0.000314568 0.000000771 -0.000274149 0.000351700 0.000000079 -0.000093377 0.000071721 -0.000000786 0.000016871 -0.000078897 0.000000167 -0.000010507 -0.000104300 -0.000000009 0.000152224 -0.000072889 0.000000132 0.000100116 0.000029515 0.000000079 0.000006826 0.000062983 -0.000001633 -0.000017217 0.000000004 0.000000027 -0.000002037 -0.000117948 -0.000111415 -0.000002141 -0.000118011 0.000111367 166.11249999999995 AuxInfo=1/0/N:13,10,7,11,12,6,8,4,5,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:22OO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s5;s1s6;s2s4;s7s8;s9;s3s11;s1;s6;s7;s3;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000253309 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H9NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:13,10,7,11,12,6,8,4,5,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:22OO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s5;s1s6;s2s4;s7s8;s9;s3s11;s1;s6;s7;s3;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6588.inp" -scrdir="/scratch/" chk=000253309-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 000253309 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000695 0.000183 0.008049 0.002430 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.232317e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 732.2410241547 148 348 148 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:13,10,7,11,12,6,8,4,5,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:22OO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s5;s1s6;s2s4;s7s8;s9;s3s11;s1;s6;s7;s3;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.085035 0.000000 5.636695 4.163553 0.000000 3.695884 2.431008 2.444195 0.000000 4.231908 3.718805 1.405679 1.431452 0.000000 2.382829 2.882020 3.729287 1.412300 2.451955 0.000000 3.762909 4.897095 2.457869 2.467389 1.417747 2.827729 0.000000 1.403869 4.289508 4.235986 2.452226 2.830448 1.407976 2.450122 0.000000 4.899851 1.279365 2.884192 1.498565 2.550139 2.519795 3.845868 3.819363 0.000000 2.501298 5.129179 3.738704 2.842814 2.448739 2.453656 1.405294 1.426282 4.341349 0.000000 6.164286 2.415702 2.416946 2.494830 2.850089 3.800652 4.267675 4.946560 1.463448 5.135146 0.000000 6.438498 3.662223 1.383647 2.825648 2.435284 4.237690 3.730805 5.088224 2.486639 4.884002 1.381855 0.000000 1.464472 6.517852 6.515452 4.907096 5.133407 3.723092 4.295577 2.456184 6.229959 2.890906 7.401904 7.495644 0.000000 2.599265 2.541418 4.601479 2.160396 3.437715 1.094437 3.922098 2.180303 2.702307 3.451582 4.143900 4.869103 4.059892 0.000000 4.662306 5.864472 2.704817 3.463139 2.184959 3.924960 1.097237 3.443769 4.732225 2.168269 4.900321 4.085229 4.950645 5.019335 0.000000 6.214747 5.183877 1.020376 3.362757 2.094950 4.541704 2.643891 4.817273 3.904513 4.041026 3.332316 2.087811 6.919103 5.488767 2.454774 0.000000 2.789191 6.204096 4.615015 3.936529 3.433364 3.450626 2.160057 2.200292 5.435083 1.093772 6.196059 5.848008 2.584854 4.366160 2.478832 4.741315 0.000000 7.084796 2.683673 3.401656 3.492350 3.942730 4.702161 5.360155 5.933668 2.200971 6.208666 1.092854 2.148579 8.377641 4.868815 5.970468 4.228623 7.277009 0.000000 7.501700 4.580116 2.105664 3.917351 3.392610 5.328649 4.563395 6.135165 3.491992 5.815649 2.172260 1.093833 8.512879 5.956952 4.715112 2.370832 6.718952 2.512760 0.000000 2.046629 7.062040 7.510361 5.726705 6.112605 4.429227 5.362258 3.329867 6.944290 3.963069 8.206112 8.418013 1.099661 4.527903 6.047151 7.965839 3.678636 9.131344 9.460399 0.000000 2.135160 6.908493 6.516343 5.141080 5.187495 4.094720 4.221022 2.784143 6.515309 2.879307 7.595688 7.572787 1.108091 4.556502 4.743330 6.826848 2.381542 8.600385 8.548441 1.804065 0.000000 2.135161 6.908423 6.516332 5.141084 5.187494 4.094724 4.221020 2.784144 6.515331 2.879304 7.595659 7.572758 1.108092 4.556515 4.743323 6.826834 2.381534 8.600335 8.548395 1.804066 1.811297 0.000000 C10H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:13,10,7,11,12,6,8,4,5,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:22OO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s5;s1s6;s2s4;s7s8;s9;s3s11;s1;s6;s7;s3;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.6958750 0.5290637 0.4043254 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= 4656 NPrTT= 24171 LenC2= 4332 LenP2D= 15279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.48D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -590.681085568004 -589.772101654933 0.908983913071 -590.598310124647 -0.826208469715 -590.892184257674 -0.293874133027 -590.899155337626 -0.006971079952 -590.906981507740 -0.007826170114 -590.908082631230 -0.001101123490 -590.908108497672 -0.000025866442 -590.908114697878 -0.000006200206 -590.908115908626 -0.000001210748 -590.908135773851 -0.000019865226 -590.908134643573 0.000001130278 -590.908136049103 -0.000001405529 -590.908136038182 0.000000010921 -590.908136063478 -0.000000025297 -590.908136066873 -0.000000003394 -590.908136067068 -0.000000000195 -590.908136067089 -0.000000000021 -590.908136067096 -0.000000000008 -590.908136067 19 5.880758151609e+02 -2.842973802715e+03 9.317488273320e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 402653184 MDV= 341775008 LenX= 341775008 LenY= 341752663 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452395. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.80D-15 1.45D-09 XBig12= 5.55D+02 1.78D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.80D-15 1.45D-09 XBig12= 1.99D+02 2.33D+00. 66 vectors produced by pass 2 Test12= 6.80D-15 1.45D-09 XBig12= 1.49D+00 1.29D-01. 66 vectors produced by pass 3 Test12= 6.80D-15 1.45D-09 XBig12= 5.83D-04 2.95D-03. 53 vectors produced by pass 4 Test12= 6.80D-15 1.45D-09 XBig12= 1.06D-07 3.06D-05. 11 vectors produced by pass 5 Test12= 6.80D-15 1.45D-09 XBig12= 7.37D-12 3.22D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.45D-09 XBig12= 1.24D-15 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 330 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.517 2.444 137.048 -0.006 -0.001 53.029 333.669 5.537 377.325 -0.012 -0.007 78.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT762.700S 2018-02-15T06:01:57.000+01:00 -18.79609 -18.71451 -14.06625 -9.97124 -9.96562 -9.96440 -9.96328 -9.95561 -9.92711 -9.92426 -9.92038 -9.90552 -9.90200 -0.97199 -0.91338 -0.90256 -0.78580 -0.72330 -0.70077 -0.68935 -0.64328 -0.59006 -0.57467 -0.56434 -0.51376 -0.48966 -0.48493 -0.44238 -0.42556 -0.41759 -0.40769 -0.39827 -0.39147 -0.38223 -0.37796 -0.35120 -0.33551 -0.33299 -0.32017 -0.31389 -0.28515 -0.28121 -0.23604 -0.21742 -0.18118 -0.17633 -0.07812 -0.04520 -0.02439 0.02539 0.04025 0.04571 0.08372 0.08625 0.10452 0.12811 0.13357 0.13688 0.15744 0.16362 0.16436 0.16817 0.18225 0.18989 0.19712 0.22069 0.22634 0.22718 0.25422 0.25821 0.26260 0.27739 0.28978 0.29299 0.30200 0.31449 0.31619 0.31670 0.33651 0.35007 0.35780 0.36116 0.36591 0.37072 0.38233 0.40160 0.40175 0.41071 0.41688 0.42961 0.44545 0.46161 0.46721 0.47073 0.51072 0.52269 0.53754 0.57022 0.59880 0.60936 0.61688 0.64063 0.64519 0.68594 0.70804 0.73320 0.77648 0.78240 0.80740 0.80894 0.82348 0.82798 0.85675 0.87261 0.91280 0.94246 0.96425 0.97032 0.99608 1.03749 1.03887 1.05217 1.07394 1.10107 1.11925 1.12933 1.15299 1.18161 1.26640 1.33453 1.34645 1.41514 1.45464 1.70802 1.78746 22.25310 22.46264 22.50771 22.52576 22.55733 22.59339 22.65747 22.70131 22.71740 22.77668 31.47245 41.55528 41.58879 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C C C H H H H H H H H H -0.257515 -0.270591 -0.400359 0.181799 0.321249 -0.504984 -0.385953 0.327983 0.118493 -0.336243 -0.295943 -0.214627 -0.536538 0.301609 0.222595 0.312052 0.245073 0.247963 0.236726 0.249611 0.218800 0.218800 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.257515 -0.270591 -0.088307 0.181799 0.321249 -0.203375 -0.163358 0.327983 0.118493 -0.091170 -0.047980 0.022099 0.150674 0.00000 -5.89992402e-01 -3.07332223e+00 9.30313266e-05 1.86516501e+02 2.44414524e+00 1.37048137e+02 -6.40918732e-03 -5.91657650e-04 5.30292095e+01 -8.0428 -0.0006 0.0009 0.0010 2.4519 4.1948 72.2532 102.7028 167.9856 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 72.2519 102.7025 167.9856 178.2776 184.5250 233.3325 273.3882 332.3569 370.4097 419.5874 462.8986 509.0671 515.0717 521.6053 552.9029 555.9491 582.0722 681.6086 687.2527 715.9658 759.5077 802.0215 827.8179 859.4857 882.4521 920.3156 940.3637 943.1697 996.9916 1042.3633 1070.8174 1111.0548 1139.9085 1164.4665 1178.6451 1216.7971 1246.4758 1272.6612 1293.4463 1386.6847 1390.0014 1425.2520 1435.2572 1466.5322 1470.7253 1484.2798 1496.8243 1551.8466 1580.9385 1619.2123 1640.9909 2953.9601 3040.8852 3119.0990 3126.0477 3159.8344 3165.1115 3166.4671 3189.4767 3562.9467 3.3929 4.9407 3.4706 4.5819 4.2217 1.2346 4.4831 4.1941 6.8672 3.2881 5.3920 4.4665 7.7151 5.6574 5.1605 2.8851 1.1911 5.9053 3.5391 6.2691 2.3731 1.5346 2.0393 5.6225 5.2388 1.4038 1.4044 1.3029 4.6094 2.6218 2.3162 1.2577 1.4046 1.2645 1.8702 1.8611 1.7069 2.3943 1.9259 3.4342 2.5036 4.4346 1.2067 1.0506 1.1137 2.2634 3.9953 7.6431 4.0872 6.4774 6.5172 1.0334 1.1039 1.0897 1.0987 1.0891 1.0936 1.0922 1.0980 1.0780 0.0104 0.0307 0.0577 0.0858 0.0847 0.0396 0.1974 0.2730 0.5551 0.3411 0.6807 0.6820 1.2059 0.9069 0.9295 0.5254 0.2378 1.6164 0.9849 1.8934 0.8065 0.5816 0.8234 2.4471 2.4036 0.7005 0.7317 0.6829 2.6995 1.6783 1.5648 0.9148 1.0753 1.0102 1.5307 1.6235 1.5625 2.2849 1.8983 3.8907 2.8501 5.3074 1.4645 1.3313 1.4194 2.9379 5.2739 10.8447 6.0187 10.0060 10.3402 5.3131 6.0145 6.2460 6.3259 6.4068 6.4548 6.4522 6.5810 8.0627 7.2341 0.0477 0.0392 2.6718 0.7269 0.0190 9.3406 12.6200 2.2179 3.1685 3.1719 2.4983 5.6805 2.3290 9.4170 21.1971 73.9856 18.3311 6.1408 2.4497 14.6044 44.5760 65.4322 11.1451 2.7566 2.1247 10.0639 7.3551 62.0134 8.3704 11.2934 0.1608 11.5114 10.2241 45.4950 99.8843 3.8631 139.6040 1.6905 16.9845 7.6746 13.0844 11.5634 13.8689 99.2276 84.0987 152.8278 133.7884 78.0999 176.0329 31.0235 77.2752 51.9164 18.0818 18.9307 6.3616 7.5651 11.7073 9.2745 54.3489 8 8 7 6 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