Gaussian 09 GINC-KIMIK2069 CBGUSER 000254403 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 178.08189999999996 0 1 AuxInfo=1/0/N:13,9,8,10,12,11,7,5,6,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1/rA:20OO1O1O1NNNC3C3C3C3C3CHHHHHHH/rB:;;;;;;s5;s7s8;s2s6s9;s3s5s6;s1s4s8;s1;s5;s6;s7;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22712.inp" -scrdir="/scratch/" chk=000254403.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 000254403 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 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 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 3 4 5 5 5 6 6 6 7 7 7 8 8 9 13 13 13 12 13 10 11 12 8 11 14 10 11 15 9 16 17 9 12 10 18 19 20 1.3752 1.4559 1.2141 1.2156 1.2162 1.4218 1.3946 1.0268 1.404 1.4375 1.0321 1.3667 1.0184 1.0107 1.3816 1.47 1.5133 1.0948 1.0959 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 8 11 10 10 11 9 9 16 5 5 9 7 7 8 2 2 6 3 3 5 1 1 4 1 1 1 18 18 19 1 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 11 14 14 11 15 15 16 17 17 9 12 12 8 10 10 6 9 9 5 6 6 4 8 8 18 19 20 19 20 20 116.3044 122.8371 118.0327 119.1302 125.1405 118.4542 116.4053 120.6875 120.2012 119.1113 120.7372 117.8202 121.4426 124.6534 115.5132 119.8334 121.207 123.5094 115.2835 123.3109 120.5209 116.1682 121.9193 111.1618 126.9189 109.5163 102.2031 109.5167 112.1629 110.9082 112.1627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 11 11 14 14 8 8 14 14 11 11 15 15 10 10 15 15 16 16 17 17 5 5 12 12 5 5 9 9 7 7 8 8 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 13 13 13 8 8 8 8 11 11 11 11 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 12 12 12 12 10 10 10 10 4 8 18 19 20 9 12 9 12 3 6 3 6 2 9 2 9 3 5 3 5 8 10 8 10 7 10 7 10 1 4 1 4 2 6 2 6 0.0025 179.9948 -60.9148 179.9979 60.9107 -0.0112 179.9878 179.9923 -0.0087 -179.9908 0.0059 0.0057 -179.9977 179.9859 -0.0259 -0.0059 179.9823 -179.9893 0.014 0.0027 -179.994 0.022 -179.985 179.9775 -0.0295 179.9907 -0.0021 -0.0083 179.9989 0.008 179.9998 -179.993 -0.0011 0.0139 -179.9741 -179.9927 0.0193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 120 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3962 LenP2D= 13903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.74D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00952 0.01004 0.01162 0.01215 0.01390 0.01486 0.01487 0.01502 0.01588 0.01648 0.01732 0.01930 0.02020 0.02132 0.02133 0.10159 0.10632 0.12585 0.15716 0.16000 0.16000 0.16001 0.16028 0.16439 0.21395 0.23923 0.24536 0.24865 0.25000 0.25000 0.25000 0.25400 0.27407 0.30357 0.33624 0.34158 0.34255 0.34267 0.35187 0.38742 0.38939 0.40331 0.42600 0.43341 0.44289 0.44735 0.45359 0.45937 0.48788 0.51618 0.57442 0.76388 0.95754 0.97920 RFO step: Lambda=-1.74426061D-06. 1 2 3 0.00194111 0.00000365 0.00000000 0.00000185 0.00000097 0.00000097 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 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 2.64943 2.79889 2.39545 2.38275 2.39649 2.67123 2.62171 1.93306 2.64611 2.69003 1.93710 2.58133 1.93420 1.93047 2.64425 2.75431 2.81805 2.08351 2.07620 2.08351 2.02153 2.18064 2.05063 2.05192 2.23314 2.04266 2.00738 2.08030 2.04729 2.15559 2.09683 2.07209 2.11426 2.19263 2.01313 2.07743 2.14371 2.13486 2.00462 2.17852 2.13095 1.97371 2.14872 1.94807 2.18640 1.92162 1.83057 1.92160 1.94046 1.90814 1.94047 0.00092 3.14063 -1.05257 3.14157 1.05252 0.00004 -3.14154 -3.14150 0.00011 -3.14148 -0.00006 0.00006 3.14148 -3.14152 -0.00006 0.00006 3.14152 3.14150 0.00007 -0.00009 -3.14151 -0.00006 3.14147 -3.14156 -0.00002 3.14151 -0.00002 -0.00010 3.14156 0.00088 3.14055 -3.14069 -0.00103 -0.00004 -3.14151 3.14149 0.00003 -0.00049 0.00000 -0.00024 -0.00043 -0.00007 0.00004 0.00008 -0.00007 0.00004 0.00004 -0.00004 -0.00005 0.00011 -0.00005 0.00021 0.00026 0.00009 0.00002 -0.00002 0.00002 -0.00002 0.00012 -0.00001 -0.00011 0.00002 0.00002 -0.00003 -0.00007 0.00006 0.00001 -0.00014 -0.00031 0.00045 0.00019 -0.00023 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 -0.00007 -0.00011 0.00017 -0.00004 -0.00006 -0.00003 0.00004 0.00005 0.00003 -0.00005 0.00006 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00006 -0.00005 0.00006 0.00000 -0.00001 0.00000 0.00000 0.00017 -0.00015 -0.00014 0.00007 -0.00009 -0.00020 -0.00005 0.00003 0.00013 -0.00001 0.00006 0.00003 -0.00005 0.00004 0.00021 0.00026 0.00007 0.00010 0.00002 0.00010 -0.00023 0.00012 -0.00019 0.00008 0.00036 -0.00012 -0.00024 0.00029 0.00000 -0.00030 0.00003 -0.00053 0.00050 0.00048 -0.00051 0.00004 -0.00003 0.00034 -0.00032 0.00023 0.00000 -0.00023 -0.00004 -0.00037 0.00041 0.00010 0.00018 0.00011 -0.00016 -0.00007 -0.00016 -0.00023 0.00024 -0.00003 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 -0.00002 0.00003 -0.00002 0.00002 -0.00001 0.00002 0.00003 -0.00002 0.00002 -0.00003 0.00002 0.00004 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00022 0.00027 -0.00023 0.00026 0.00002 -0.00002 0.00003 0.00000 -0.00108 0.00015 -0.00017 -0.00059 -0.00011 0.00042 0.00028 -0.00019 -0.00003 0.00017 -0.00016 -0.00010 0.00025 -0.00018 -0.00018 0.00033 0.00026 -0.00009 -0.00008 -0.00009 0.00033 0.00023 0.00032 -0.00055 -0.00051 0.00032 0.00019 -0.00067 0.00042 0.00025 -0.00045 -0.00004 0.00050 -0.00029 0.00010 0.00019 0.00007 -0.00044 0.00037 -0.00030 0.00013 0.00017 -0.00005 0.00024 -0.00017 -0.00038 -0.00061 -0.00033 0.00041 0.00045 0.00040 -0.00262 0.00275 -0.00004 0.00002 0.00007 -0.00008 -0.00014 -0.00025 -0.00030 -0.00027 0.00013 -0.00011 0.00029 -0.00012 0.00012 -0.00009 0.00015 0.00023 -0.00016 0.00021 -0.00018 0.00018 0.00036 -0.00012 0.00006 0.00022 0.00004 0.00028 0.00009 -0.00252 0.00299 -0.00257 0.00293 0.00002 -0.00022 0.00019 -0.00005 -0.00091 -0.00001 -0.00031 -0.00052 -0.00020 0.00022 0.00022 -0.00016 0.00010 0.00016 -0.00010 -0.00008 0.00020 -0.00014 0.00003 0.00059 0.00033 0.00001 -0.00005 0.00001 0.00010 0.00035 0.00012 -0.00047 -0.00014 0.00020 -0.00005 -0.00038 0.00043 -0.00005 -0.00043 -0.00057 0.00100 0.00018 -0.00041 0.00023 0.00004 -0.00010 0.00005 -0.00007 0.00013 -0.00006 -0.00010 -0.00014 0.00023 -0.00027 -0.00043 -0.00022 0.00026 0.00038 0.00024 -0.00285 0.00299 -0.00006 0.00002 0.00009 -0.00009 -0.00015 -0.00027 -0.00033 -0.00031 0.00015 -0.00013 0.00032 -0.00014 0.00014 -0.00011 0.00017 0.00026 -0.00018 0.00023 -0.00021 0.00020 0.00040 -0.00013 0.00006 0.00024 0.00004 0.00030 0.00010 -0.00274 0.00326 -0.00280 0.00320 0.00004 -0.00024 0.00022 -0.00006 2.64851 2.79888 2.39514 2.38223 2.39628 2.67146 2.62193 1.93290 2.64621 2.69019 1.93700 2.58125 1.93440 1.93032 2.64429 2.75491 2.81838 2.08352 2.07615 2.08352 2.02163 2.18099 2.05076 2.05144 2.23300 2.04286 2.00733 2.07993 2.04771 2.15554 2.09640 2.07152 2.11526 2.19281 2.01271 2.07766 2.14375 2.13476 2.00467 2.17845 2.13108 1.97365 2.14862 1.94793 2.18663 1.92135 1.83014 1.92139 1.94072 1.90852 1.94071 -0.00193 -3.13956 -1.05263 3.14159 1.05261 -0.00005 3.14150 3.14142 -0.00021 3.14140 0.00008 -0.00007 -3.14138 3.14152 0.00008 -0.00005 -3.14149 -3.14143 -0.00010 0.00014 3.14147 0.00014 -3.14132 3.14150 0.00004 -3.14143 0.00002 0.00020 -3.14153 -0.00186 -3.13938 3.13969 0.00217 -0.00001 3.14143 -3.14147 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000494 0.000116 0.006603 0.001941 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.606226e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 13 13 13 12 13 10 11 12 8 11 14 10 11 15 9 16 17 9 12 10 18 19 20 1.402 1.4811 1.2676 1.2609 1.2682 1.4136 1.3873 1.0229 1.4003 1.4235 1.0251 1.366 1.0235 1.0216 1.3993 1.4575 1.4912 1.1025 1.0987 1.1025 -DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 12 8 8 11 10 10 11 9 9 16 5 5 9 7 7 8 2 2 6 3 3 5 1 1 4 1 1 1 18 18 19 1 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 11 14 14 11 15 15 16 17 17 9 12 12 8 10 10 6 9 9 5 6 6 4 8 8 18 19 20 19 20 20 115.8252 124.9413 117.4926 117.5661 127.9495 117.036 115.0146 119.1927 117.3008 123.5065 120.1397 118.7222 121.1381 125.6282 115.3436 119.0282 122.8253 122.3185 114.8562 124.8202 122.0946 113.0852 123.1124 111.6159 125.2716 110.1008 104.884 110.0998 111.1804 109.3284 111.1808 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 13 13 12 12 12 11 11 14 14 8 8 14 14 11 11 15 15 10 10 15 15 16 16 17 17 5 5 12 12 5 5 9 9 7 7 8 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 12 12 13 13 13 8 8 8 8 11 11 11 11 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 12 12 12 12 10 10 10 4 8 18 19 20 9 12 9 12 3 6 3 6 2 9 2 9 3 5 3 5 8 10 8 10 7 10 7 10 1 4 1 4 2 6 2 0.0526 -180.055 -60.3078 179.9985 60.3048 0.0023 180.0032 180.0054 0.0063 180.0066 -0.0035 0.0035 -180.0066 180.0039 -0.0033 0.0032 -180.0039 -180.0056 0.0042 -0.0049 180.0049 -0.0035 -180.0069 180.0021 -0.0012 -180.0045 -0.001 -0.0055 -180.002 0.0506 -180.0599 180.0515 -0.0589 -0.0025 180.0046 -180.0057 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 0 178.08189999999996 AuxInfo=1/0/N:13,9,8,10,12,11,7,5,6,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1/rA:20OO1O1O1NNNC3C3C3C3C3CHHHHHHH/rB:;;;;;;s5;s7s8;s2s6s9;s3s5s6;s1s4s8;s1;s5;s6;s7;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.969396 0.000000 4.741437 4.589164 0.000000 2.266876 5.261226 5.919122 0.000000 2.630157 4.076237 2.298827 3.629797 0.000000 4.896461 2.282975 2.306300 5.122132 2.404058 0.000000 4.280156 2.781060 5.464135 2.779277 3.718971 3.682864 0.000000 2.347688 3.623508 3.593514 2.405816 1.421837 2.801161 2.433888 0.000000 3.643894 2.406858 4.099746 2.928542 2.436865 2.465017 1.366687 1.381563 0.000000 4.846505 1.214148 3.607789 4.436993 2.862539 1.404030 2.437119 2.505790 1.513301 0.000000 4.020453 3.617219 1.215610 4.860264 1.394586 1.437507 4.249070 2.473243 2.884217 2.522128 0.000000 1.375165 4.889852 4.775331 1.216186 2.476601 4.269817 2.928394 1.470033 2.487685 3.873795 3.783296 0.000000 1.455936 7.269788 6.133828 2.677320 4.083075 6.340819 5.253100 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-0.18533 0.02484 0.03681 0.28995 -0.20867 0.04371 -0.62809 0.01153 -0.68177 -0.48712 -0.22031 -0.34561 -0.93219 -0.49607 0.38236 -0.01152 0.19319 0.13543 -0.29084 -1.85231 -0.80823 0.59284 0.47606 -0.59105 -0.63339 0.02647 -0.05670 0.07756 0.07626 0.09094 -0.04562 0.38685 -0.01161 0.39391 -0.00150 -0.01035 -0.11282 -0.13080 -0.04951 -0.01371 0.00062 -0.00129 -0.00130 0.05759 -0.00643 -0.01255 0.01630 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13230 0.85939 0.94288 0.88222 1.01569 1.16408 1.27252 0.20276 0.35075 0.48191 1.13243 0.85924 0.97095 0.84086 1.18866 1.19453 1.02926 0.30842 0.32757 0.36555 1.13243 0.85928 0.97055 0.82789 1.27589 1.07584 1.06711 0.40489 0.22235 0.38070 1.13242 0.85927 0.96739 0.84580 1.25804 1.11398 1.04863 0.38829 0.25386 0.38821 1.15909 0.83119 0.82095 0.74265 0.97876 0.97346 1.18068 0.12939 0.14210 0.46277 1.15922 0.83106 0.83286 0.72935 0.98679 0.96852 1.15292 0.22526 0.04924 0.47249 1.15902 0.83136 0.81692 0.76069 1.02783 0.95718 1.17701 0.22382 0.17923 0.51219 1.17416 0.81410 0.74482 0.35105 0.89990 0.82976 0.90527 -0.02266 -0.06774 0.24336 1.17432 0.81405 0.75906 0.38132 0.91365 0.86613 0.81324 -0.04527 -0.03317 0.19524 1.17444 0.81406 0.79291 0.17924 0.91394 0.85058 0.76369 0.12553 0.07681 0.16139 1.17438 0.81440 0.78853 0.12383 0.85496 0.87177 0.80442 0.21859 0.07610 0.15208 1.17445 0.81396 0.79894 0.16004 0.90885 0.82575 0.77733 0.07399 0.07518 0.16392 1.17435 0.81429 0.75446 0.66758 0.66498 0.99075 0.98760 0.05045 0.19262 0.19833 0.47489 0.14978 0.47721 0.15836 0.47677 0.15231 0.48813 0.16977 0.51288 0.24180 0.51415 0.25041 0.51288 0.24179 3.7404 1.0621 -0.0005 3.8883 -69.1404 -81.6519 -74.5964 -6.1036 -0.0021 -0.0012 5.9892 -6.5223 0.5331 -6.1036 -0.0021 -0.0012 47.4457 60.8669 -0.0056 26.4985 -39.0202 0.0098 -1.7436 -0.9375 -0.0121 -0.0062 -1826.9162 -1025.5580 -75.1344 11.7109 -0.0991 -98.5852 0.0075 -0.0648 0.0191 -599.5976 -347.6835 -188.9933 0.0148 -0.0257 4.3730 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.08189999999996 AuxInfo=1/0/N:13,9,8,10,12,11,7,5,6,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1/rA:20OO1O1O1NNNC3C3C3C3C3CHHHHHHH/rB:;;;;;;s5;s7s8;s2s6s9;s3s5s6;s1s4s8;s1;s5;s6;s7;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.020498 0.000000 4.787263 4.692986 0.000000 2.348715 5.248522 6.001533 0.000000 2.654070 4.101078 2.347834 3.661625 0.000000 4.868176 2.343493 2.350221 5.084800 2.345165 0.000000 4.332415 2.758483 5.535187 2.765469 3.725486 3.657197 0.000000 2.365497 3.657404 3.649869 2.422253 1.413556 2.759221 2.459823 0.000000 3.678635 2.419071 4.172314 2.917916 2.437710 2.437213 1.365978 1.399279 0.000000 4.849904 1.267617 3.667236 4.404943 2.833822 1.400261 2.415281 2.491358 1.491247 0.000000 4.033416 3.682986 1.260899 4.891849 1.387349 1.423500 4.275295 2.483800 2.911645 2.537454 0.000000 1.402016 4.903413 4.817262 1.268165 2.470366 4.215358 2.951873 1.457521 2.488290 3.845071 3.780768 0.000000 1.481107 7.327224 6.208713 2.753369 4.134016 6.333645 5.306367 3.728845 4.923318 6.214404 5.509645 2.443055 0.000000 2.227879 5.123979 2.583898 3.880478 1.022931 3.280711 4.543304 2.092737 3.344175 3.856639 2.069933 2.612650 3.625485 0.000000 5.851597 2.557885 2.530725 6.098945 3.259944 1.025068 4.481060 3.784125 3.369081 2.077591 2.076330 5.239779 7.325315 4.113763 0.000000 4.027477 3.781994 6.146691 2.040124 4.088837 4.495457 1.023534 2.691385 2.068184 3.360189 4.894636 2.634171 4.756467 4.743783 5.386227 0.000000 5.342433 2.346128 6.022629 3.743115 4.483831 3.896643 1.021558 3.347106 2.046836 2.511683 4.790579 3.969726 6.326057 5.380224 4.547760 1.801558 0.000000 2.128781 7.530961 6.774179 2.734142 4.644271 6.727523 5.352673 4.076720 5.137592 6.485660 6.010386 2.734030 1.102545 4.239680 7.728320 4.708558 6.347245 0.000000 2.058335 8.078824 6.316719 3.819222 4.511192 6.824713 6.260219 4.423272 5.725451 6.902794 5.818400 3.322095 1.098679 3.786495 7.769967 5.785490 7.281419 1.816049 0.000000 2.128769 7.532132 6.774786 2.734731 4.644742 6.728499 5.353533 4.077265 5.138465 6.486723 6.011112 2.733993 1.102545 4.239760 7.729363 4.709157 6.348243 1.798861 1.816053 0.000000 1.1882034 0.6039891 0.4014754 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3955 LenP2D= 13862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.76D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -696.884503906249 -696.939296084913 -0.054792178664 -697.081171594593 -0.141875509680 -696.322227597731 0.758943996862 -697.147574233158 -0.825346635427 -697.204943909715 -0.057369676558 -697.213162447955 -0.008218538240 -697.214167298942 -0.001004850987 -697.214304085781 -0.000136786839 -697.214318976178 -0.000014890397 -697.214269725165 0.000049251013 -697.214266483383 0.000003241782 -697.214270152079 -0.000003668696 -697.214270180454 -0.000000028375 -697.214270231551 -0.000000051097 -697.214270240520 -0.000000008969 -697.214270240657 -0.000000000138 -697.214270240675 -0.000000000018 -697.214270240685 -0.000000000010 -697.214270241 19 6.948012220757e+02 -3.240133957826e+03 1.044870986262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47159874e+00 4.17859336e-01 -2.00933628e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.007713765 -0.020367563 0.000002795 -0.048617918 0.057291073 -0.000019082 -0.020314884 -0.064802006 0.000003016 0.026761405 0.069064805 0.000008210 -0.006242439 0.015820296 -0.000002538 0.021467641 -0.002352505 -0.000008008 0.002963003 0.004778452 -0.000014743 0.010806437 -0.012990841 0.000004569 -0.012240018 0.003409752 0.000000839 0.045180195 -0.045168154 0.000032801 0.011127970 0.044383872 0.000005243 -0.038844439 -0.047798801 -0.000018417 0.001979351 -0.007694002 0.000000776 -0.004504967 0.002169123 0.000001695 0.007210780 0.001059186 -0.000005758 0.004403317 -0.003390485 0.000006214 -0.010131923 0.001413016 0.000002343 0.004754135 0.002535453 -0.002810081 0.007202659 0.000104459 0.000000090 0.004753460 0.002534870 0.002810034 0.069064805 0.021534452 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -697.228386850941 -697.228414730817 -0.000027879877 -697.228381077634 0.000033653183 -697.228418213324 -0.000037135690 -697.228420220911 -0.000002007587 -697.228420272681 -0.000000051771 -697.228420284783 -0.000000012102 -697.228420285542 -0.000000000759 -697.228420285595 -0.000000000053 -697.228420285596 -0.000000000001 -697.228420286 10 6.942292956318e+02 -3.228012118474e+03 1.039098078986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.830776 -18.781256 -18.770629 -18.752365 -14.069184 -14.066650 -14.037946 -10.054124 -10.051650 -10.040341 -9.994274 -9.983598 -9.969062 -1.027988 -0.996226 -0.974429 -0.950791 -0.904245 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2.102665 2.660527 1.972974 2.982682 2.173497 2.246513 2.553986 2.671762 2.719609 2.741779 2.657648 2.728715 2.638999 2.535227 2.662581 2.667532 2.974490 2.691816 2.789182 2.575679 2.901206 2.805983 2.830486 2.715729 2.858587 2.871471 2.829814 2.503960 2.843926 2.966895 2.912554 2.958212 2.631556 2.776703 3.133567 3.583737 3.713098 3.700858 5.126353 5.100101 5.202090 5.388813 57.411974 57.397875 57.404076 57.390735 57.393120 57.392682 80.075091 80.072682 80.072963 105.848167 105.844550 105.842891 105.842859 6.942292956318D+02 PT519.299S 2018-02-14T09:01:12.000+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 O O O O N N N C C C C C C H H H H H H H -0.304492 -0.217476 -0.216926 -0.255888 -0.421042 -0.407709 -0.645245 0.127972 0.161421 0.147425 0.120919 0.227582 -0.495399 0.375325 0.364427 0.370921 0.342101 0.245320 0.235439 0.245324 0.00000 -14.06665 -14.03795 -10.05412 -10.05165 -10.04034 -9.99427 -9.98360 -9.96906 -1.02799 -0.99623 -0.97443 -0.95079 -0.90424 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31.46664 31.47893 41.48899 41.52419 41.52766 41.53691 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83078 -18.78126 -18.77063 -18.75236 -14.06918 -14.06665 -14.03795 -10.05412 -10.05165 -10.04034 -9.99427 -9.98360 -9.96906 -1.02799 -0.99623 -0.97443 -0.95079 -0.90424 -0.87268 -0.86086 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13236 0.85935 0.94588 0.89756 1.00605 1.14474 1.27216 0.21751 0.35370 0.48414 1.13254 0.85916 0.97445 0.86631 1.17787 1.16088 1.03107 0.33395 0.33948 0.38145 1.13253 0.85919 0.97473 0.85112 1.26574 1.04041 1.07322 0.41548 0.23977 0.39556 1.13251 0.85920 0.97059 0.87023 1.25612 1.07264 1.05000 0.41310 0.26379 0.40419 1.15908 0.83118 0.82220 0.73767 0.98814 0.97986 1.17193 0.12848 0.13090 0.45545 1.15920 0.83107 0.83338 0.72159 1.00241 0.97032 1.14505 0.22216 0.03539 0.46371 1.15906 0.83132 0.81971 0.76809 1.03104 0.95551 1.16234 0.22781 0.18010 0.49938 1.17417 0.81411 0.74666 0.34389 0.90082 0.82907 0.90396 -0.03552 -0.05878 0.24127 1.17432 0.81405 0.76182 0.36940 0.91545 0.86893 0.80571 -0.04635 -0.03855 0.19518 1.17448 0.81409 0.79117 0.19980 0.90800 0.84006 0.75941 0.12105 0.07523 0.17248 1.17442 0.81443 0.78832 0.13362 0.84668 0.86415 0.80154 0.23043 0.06695 0.15878 1.17454 0.81397 0.79706 0.20227 0.89352 0.80927 0.76850 0.06269 0.06287 0.17580 1.17437 0.81431 0.75239 0.67476 0.65668 0.98630 0.98359 0.05307 0.19540 0.20157 0.47766 0.14494 0.48115 0.15080 0.47133 0.15363 0.48056 0.17037 0.50948 0.24335 0.51232 0.24963 0.50949 0.24336 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N N C C C C C C H H H H H H H -0.313452 -0.257169 -0.247753 -0.292372 -0.404895 -0.384278 -0.634354 0.140351 0.180030 0.144221 0.120678 0.239504 -0.492456 0.377400 0.368055 0.375038 0.349074 0.247172 0.238051 0.247156 0.00000 1.55759174e+00 4.02130660e-01 4.95550833e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9590 1.0221 0.0013 4.0888 -69.5822 -83.2429 -74.9395 -6.6671 -0.0005 0.0039 6.3393 -7.3214 0.9820 -6.6671 -0.0005 0.0039 59.0188 62.1012 -0.0231 29.1174 -39.9556 -0.0093 -1.5106 -0.9431 -0.0022 -0.0087 -1817.1175 -1072.1243 -75.7269 4.8446 -0.1643 -101.4825 0.0534 -0.1344 0.0433 -614.5913 -351.7896 -194.6291 0.0700 -0.0493 5.4493 0 -697.2284203 8.1E-9 1.73E-4 4.7131414,-5.4432579,0.7301165,-4.9568018,-0.0003395,0.0029198 C01 [X(C6H7N3O4)] 1.5575917 0.4021307 0.0004956 @ -0.000281447 0.000395456 0.000060350 0.000166293 -0.000180382 -0.000003742 0.000154294 0.000403245 -0.000009336 0.000056722 -0.000106378 0.000089512 0.000144794 0.000065480 0.000004762 -0.000041745 0.000030139 -0.000009102 -0.000402861 0.000018942 0.000004626 -0.000023252 0.000122636 0.000059182 0.000058514 -0.000031737 0.000005299 -0.000268230 0.000285264 0.000005983 -0.000203569 -0.000594462 0.000023712 0.000508394 -0.000418382 -0.000215527 0.000110618 0.000014417 0.000005109 -0.000084674 0.000012174 -0.000009175 0.000041870 -0.000022248 -0.000000558 0.000116144 -0.000010068 -0.000010026 0.000049662 -0.000016309 -0.000001019 -0.000031808 0.000012827 -0.000035926 -0.000044256 0.000008707 0.000001377 -0.000025465 0.000010679 0.000034500 178.08189999999996 AuxInfo=1/0/N:13,9,8,10,12,11,7,5,6,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1/rA:20OO1O1O1NNNC3C3C3C3C3CHHHHHHH/rB:;;;;;;s5;s7s8;s2s6s9;s3s5s6;s1s4s8;s1;s5;s6;s7;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000254403 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H7N3O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 178.08189999999996 0 1 AuxInfo=1/0/N:13,9,8,10,12,11,7,5,6,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1/rA:20OO1O1O1NNNC3C3C3C3C3CHHHHHHH/rB:;;;;;;s5;s7s8;s2s6s9;s3s5s6;s1s4s8;s1;s5;s6;s7;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23125.inp" -scrdir="/scratch/" chk=000254403-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 000254403 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 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 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| 0.000593 0.000174 0.003477 0.001520 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.804031e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 797.4563115753 144 340 144 48 48 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.08189999999996 AuxInfo=1/0/N:13,9,8,10,12,11,7,5,6,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1/rA:20OO1O1O1NNNC3C3C3C3C3CHHHHHHH/rB:;;;;;;s5;s7s8;s2s6s9;s3s5s6;s1s4s8;s1;s5;s6;s7;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.020498 0.000000 4.787263 4.692986 0.000000 2.348715 5.248523 6.001533 0.000000 2.654071 4.101079 2.347833 3.661626 0.000000 4.868175 2.343493 2.350221 5.084800 2.345165 0.000000 4.332416 2.758483 5.535186 2.765470 3.725487 3.657196 0.000000 2.365496 3.657404 3.649869 2.422254 1.413557 2.759221 2.459824 0.000000 3.678635 2.419071 4.172314 2.917916 2.437710 2.437213 1.365978 1.399279 0.000000 4.849904 1.267617 3.667235 4.404943 2.833822 1.400260 2.415281 2.491359 1.491247 0.000000 4.033416 3.682986 1.260899 4.891849 1.387349 1.423501 4.275296 2.483800 2.911646 2.537455 0.000000 1.402016 4.903413 4.817262 1.268166 2.470366 4.215357 2.951874 1.457520 2.488290 3.845071 3.780768 0.000000 1.481107 7.327224 6.208713 2.753369 4.134017 6.333645 5.306368 3.728845 4.923318 6.214404 5.509645 2.443055 0.000000 2.227880 5.123980 2.583898 3.880479 1.022931 3.280712 4.543304 2.092736 3.344176 3.856639 2.069933 2.612650 3.625485 0.000000 5.851597 2.557885 2.530724 6.098945 3.259944 1.025069 4.481060 3.784125 3.369082 2.077591 2.076331 5.239779 7.325316 4.113763 0.000000 4.027477 3.781995 6.146691 2.040124 4.088837 4.495456 1.023535 2.691386 2.068184 3.360189 4.894636 2.634171 4.756467 4.743783 5.386227 0.000000 5.342434 2.346128 6.022629 3.743116 4.483832 3.896642 1.021558 3.347107 2.046836 2.511684 4.790580 3.969727 6.326058 5.380224 4.547760 1.801559 0.000000 2.128781 7.530962 6.774179 2.734142 4.644271 6.727523 5.352674 4.076720 5.137592 6.485661 6.010387 2.734030 1.102545 4.239681 7.728320 4.708558 6.347246 0.000000 2.058335 8.078824 6.316718 3.819222 4.511192 6.824713 6.260219 4.423271 5.725451 6.902794 5.818400 3.322095 1.098679 3.786494 7.769967 5.785489 7.281419 1.816049 0.000000 2.128768 7.532131 6.774786 2.734731 4.644741 6.728498 5.353533 4.077264 5.138464 6.486722 6.011112 2.733992 1.102545 4.239759 7.729363 4.709157 6.348243 1.798861 1.816053 0.000000 C6H7N3O4 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 0 178.08189999999996 AuxInfo=1/0/N:13,9,8,10,12,11,7,5,6,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1/rA:20OO1O1O1NNNC3C3C3C3C3CHHHHHHH/rB:;;;;;;s5;s7s8;s2s6s9;s3s5s6;s1s4s8;s1;s5;s6;s7;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 1.1882035 0.6039890 0.4014754 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= 4278 NPrTT= 22449 LenC2= 3955 LenP2D= 13861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.76D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -696.889706352300 -696.920727150535 -0.031020798235 -697.088060315106 -0.167333164570 -696.157715007299 0.930345307807 -697.145062423232 -0.987347415934 -697.208129581573 -0.063067158341 -697.226521223101 -0.018391641528 -697.228162125125 -0.001640902023 -697.228417071436 -0.000254946312 -697.228446632167 -0.000029560731 -697.228450680258 -0.000004048091 -697.228428713912 0.000021966347 -697.228423213555 0.000005500357 -697.228429120705 -0.000005907150 -697.228429289248 -0.000000168543 -697.228429346382 -0.000000057134 -697.228429358311 -0.000000011929 -697.228429358701 -0.000000000390 -697.228429358812 -0.000000000111 -697.228429358810 0.000000000003 -697.228429359 20 6.942292450812e+02 -3.228012010327e+03 1.039098024312e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032384. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-15 1.59D-09 XBig12= 5.21D+02 1.94D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-15 1.59D-09 XBig12= 2.09D+02 3.06D+00. 60 vectors produced by pass 2 Test12= 7.31D-15 1.59D-09 XBig12= 7.84D-01 1.44D-01. 60 vectors produced by pass 3 Test12= 7.31D-15 1.59D-09 XBig12= 8.73D-04 3.66D-03. 50 vectors produced by pass 4 Test12= 7.31D-15 1.59D-09 XBig12= 2.63D-07 5.92D-05. 11 vectors produced by pass 5 Test12= 7.31D-15 1.59D-09 XBig12= 1.64D-11 5.50D-07. 2 vectors produced by pass 6 Test12= 7.31D-15 1.59D-09 XBig12= 5.74D-15 8.01D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 303 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.445 11.205 130.833 -0.021 -0.012 45.840 295.398 64.637 328.062 -0.066 -0.064 66.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT636.900S 2018-02-14T09:03:56.000+01:00 -18.83078 -18.78126 -18.77063 -18.75237 -14.06919 -14.06665 -14.03795 -10.05413 -10.05165 -10.04034 -9.99428 -9.98360 -9.96906 -1.02799 -0.99623 -0.97443 -0.95079 -0.90425 -0.87268 -0.86086 -0.73470 -0.69227 -0.64474 -0.62349 -0.55555 -0.55396 -0.55010 -0.49451 -0.48480 -0.45885 -0.45133 -0.43670 -0.43436 -0.42288 -0.39945 -0.38374 -0.38148 -0.37942 -0.37144 -0.33427 -0.33173 -0.28907 -0.27674 -0.26025 -0.25884 -0.25007 -0.23186 -0.19476 -0.11569 -0.04208 -0.02118 0.01578 0.05650 0.06178 0.07234 0.07285 0.09207 0.11381 0.11952 0.13453 0.14642 0.15722 0.15907 0.17373 0.17771 0.20749 0.20788 0.21848 0.22339 0.23156 0.23483 0.25408 0.28206 0.28361 0.29213 0.29321 0.31391 0.32445 0.33485 0.35357 0.38293 0.38714 0.40777 0.41276 0.42229 0.43247 0.44964 0.46160 0.48049 0.49382 0.50799 0.52417 0.54207 0.56018 0.62412 0.63973 0.65566 0.67884 0.68462 0.72092 0.73969 0.75192 0.76588 0.77675 0.77854 0.80912 0.81266 0.81578 0.84661 0.85141 0.87312 0.88887 0.90594 0.96489 0.98348 1.02258 1.02874 1.04610 1.06450 1.09031 1.12409 1.14589 1.21224 1.24767 1.32902 1.40035 1.47804 1.62924 1.64025 1.68709 1.71949 22.24174 22.38283 22.48039 22.49046 22.56108 22.68373 31.42409 31.46664 31.47893 41.48899 41.52419 41.52766 41.53691 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 O O O O N N N C C C C C C H H H H H H H -0.313447 -0.257171 -0.247756 -0.292370 -0.404898 -0.384295 -0.634353 0.140320 0.180058 0.144220 0.120696 0.239513 -0.492470 0.377401 0.368056 0.375038 0.349072 0.247174 0.238056 0.247157 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 O O N N N C C C C C C -0.313447 -0.257171 -0.247756 -0.292370 -0.027497 -0.016239 0.089756 0.140320 0.180058 0.144220 0.120696 0.239513 0.239917 0.00000 1.55152846e+00 -4.24803904e-01 -4.95885367e-04 1.45444582e+02 1.12048292e+01 1.30832920e+02 -2.08961702e-02 -1.21674275e-02 4.58397822e+01 -0.0010 -0.0008 -0.0004 3.0702 8.1635 11.3562 67.6193 79.6791 117.0869 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 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