Gaussian 09 GINC-KIMIK2025 CBGUSER 000227597 EM64L-G09RevD.01 7-Jan-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 132.0797 0 1 AuxInfo=1/0/N:9,10,7,6,8,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,10.1/rA:14O1NNN2N2C3C3C3C3C3HHHH/rB:;s2;;;s4;s5s6;s1s2s6;s3s7;s4s5;s9;s2;s3;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28158.inp" -scrdir="/scratch/" chk=000227597.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 000227597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 14 14 14 12 12 12 12 12 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 5 5 6 6 7 9 10 8 3 8 12 9 13 6 10 7 10 7 8 9 11 14 1.2056 1.3926 1.4579 1.029 1.3612 1.0216 1.3414 1.4242 1.4006 1.3525 1.4739 1.4564 1.3854 1.0999 1.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 2 2 9 6 7 4 4 7 5 5 6 1 1 2 3 3 7 4 4 5 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 8 12 12 9 13 13 10 10 7 8 8 6 9 9 2 6 6 7 11 11 5 14 14 125.1253 116.0043 118.8704 121.2189 116.1832 122.5978 104.0892 104.4704 109.3542 130.5759 120.0699 107.3915 130.7016 121.9069 113.4152 133.9769 112.6079 119.071 118.5289 122.4001 114.6947 120.6479 124.6574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 12 3 3 12 12 2 2 13 13 10 10 6 6 10 10 7 7 4 4 8 8 4 4 7 7 5 5 6 6 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 3 3 3 3 8 8 8 8 9 9 9 9 6 6 10 10 7 7 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 13 9 13 1 6 1 6 7 11 7 11 7 8 5 14 6 9 4 14 5 9 5 9 1 2 1 2 3 11 3 11 -0.0022 179.9942 -179.9897 0.0066 -179.9867 -0.0144 0.0006 179.9728 0.0118 179.9906 -179.9843 -0.0055 -0.0112 -179.9843 -0.0149 -179.976 -0.0389 179.9863 0.0348 179.9941 0.0324 -179.9901 -179.9912 -0.0138 -0.0435 179.9919 179.9859 0.0212 179.9678 -0.0102 -0.0039 -179.9819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 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 14 14 14 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= 2346 NPrTT= 12468 LenC2= 2257 LenP2D= 8595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.62D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01110 0.01211 0.01230 0.01427 0.01530 0.01790 0.01838 0.01924 0.01970 0.02038 0.02247 0.14615 0.16000 0.16029 0.16258 0.21240 0.22535 0.24361 0.24944 0.26870 0.28298 0.30748 0.32763 0.33753 0.35745 0.37073 0.39475 0.43068 0.44082 0.44969 0.46177 0.47326 0.49910 0.52054 0.57719 0.93266 RFO step: Lambda=-5.76671456D-06. 1 2 3 0.00115732 0.00000284 0.00000000 0.00000405 0.00000286 0.00000286 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.37613 2.64284 2.74190 1.93578 2.56949 1.93030 2.57588 2.66230 2.64382 2.58016 2.76373 2.75641 2.63737 2.06197 2.05831 2.20633 2.04027 2.03659 2.11655 2.02773 2.13891 1.79152 1.78368 1.90512 2.25856 2.11950 1.90240 2.24973 2.13105 2.04581 2.30284 1.93453 2.05841 2.04811 2.17666 2.04206 2.10799 2.13314 -0.00011 -3.14152 3.14146 0.00005 3.14129 0.00028 -0.00029 -3.14130 -0.00012 -3.14137 3.14128 0.00003 -0.00115 3.14059 0.00248 3.14102 0.00169 -3.14045 -0.00265 -3.14114 -0.00033 -3.14142 3.14113 0.00004 0.00031 3.14120 -3.14112 -0.00023 -3.14083 0.00039 0.00015 3.14138 -0.00065 0.00045 -0.00012 -0.00021 -0.00049 0.00002 0.00002 -0.00031 0.00023 0.00054 0.00040 -0.00020 0.00015 0.00011 -0.00001 0.00009 -0.00001 -0.00008 -0.00011 0.00030 -0.00019 0.00059 0.00033 -0.00019 0.00024 -0.00006 -0.00021 0.00028 -0.00007 0.00044 -0.00046 0.00002 0.00012 0.00000 -0.00012 -0.00051 0.00032 0.00019 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00008 0.00007 -0.00016 0.00003 -0.00010 -0.00007 0.00016 -0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00004 -0.00002 -0.00001 0.00001 -0.00058 0.00015 0.00136 -0.00006 -0.00013 0.00000 -0.00051 0.00072 0.00009 -0.00058 0.00052 0.00046 -0.00006 -0.00006 0.00007 0.00045 -0.00029 -0.00016 -0.00024 0.00031 -0.00007 0.00041 0.00080 0.00002 -0.00005 0.00002 -0.00052 0.00027 0.00025 0.00070 -0.00007 -0.00063 0.00015 0.00027 -0.00042 -0.00071 -0.00012 0.00083 0.00001 -0.00001 0.00002 0.00000 0.00005 -0.00004 0.00003 -0.00005 0.00002 -0.00003 0.00004 -0.00001 0.00015 0.00013 -0.00033 0.00008 -0.00023 -0.00016 0.00036 -0.00005 0.00005 -0.00002 0.00007 -0.00001 -0.00005 0.00005 -0.00007 0.00003 -0.00011 -0.00006 -0.00002 0.00003 0.00011 0.00071 -0.00212 -0.00038 -0.00074 0.00004 0.00055 -0.00166 0.00026 0.00168 0.00042 -0.00113 0.00032 0.00041 -0.00018 -0.00023 0.00044 -0.00021 -0.00015 0.00130 -0.00114 0.00133 0.00021 -0.00074 0.00093 -0.00018 0.00002 0.00057 -0.00059 0.00071 -0.00160 0.00089 0.00027 -0.00024 -0.00003 -0.00080 0.00141 -0.00059 0.00026 -0.00013 0.00042 0.00003 0.00097 -0.00066 0.00081 -0.00082 0.00031 -0.00052 0.00072 -0.00011 0.00341 0.00274 -0.00693 0.00153 -0.00441 -0.00306 0.00721 -0.00139 0.00059 -0.00065 0.00119 -0.00005 -0.00068 0.00126 -0.00141 0.00053 -0.00191 -0.00101 -0.00041 0.00049 -0.00047 0.00086 -0.00077 -0.00044 -0.00087 0.00004 0.00004 -0.00094 0.00036 0.00111 0.00094 -0.00067 0.00026 0.00034 -0.00011 0.00022 0.00014 -0.00036 -0.00039 0.00161 -0.00122 0.00174 0.00101 -0.00072 0.00088 -0.00016 -0.00051 0.00085 -0.00034 0.00140 -0.00166 0.00026 0.00041 0.00003 -0.00044 -0.00152 0.00128 0.00023 0.00027 -0.00014 0.00045 0.00004 0.00101 -0.00069 0.00084 -0.00087 0.00033 -0.00055 0.00077 -0.00012 0.00356 0.00288 -0.00726 0.00161 -0.00464 -0.00322 0.00756 -0.00144 0.00064 -0.00067 0.00126 -0.00005 -0.00073 0.00131 -0.00148 0.00056 -0.00202 -0.00107 -0.00043 0.00053 2.37566 2.64370 2.74113 1.93534 2.56862 1.93034 2.57592 2.66136 2.64418 2.58127 2.76467 2.75574 2.63762 2.06231 2.05821 2.20654 2.04042 2.03622 2.11615 2.02934 2.13769 1.79326 1.78468 1.90440 2.25944 2.11934 1.90189 2.25058 2.13071 2.04722 2.30118 1.93479 2.05883 2.04814 2.17622 2.04053 2.10927 2.13337 0.00016 3.14153 -3.14128 0.00009 -3.14088 -0.00042 0.00055 3.14102 0.00021 3.14126 -3.14114 -0.00009 0.00241 -3.13971 -0.00478 -3.14056 -0.00296 3.13952 0.00492 3.14060 0.00031 3.14110 -3.14080 -0.00002 -0.00042 -3.14067 3.14058 0.00033 3.14033 -0.00068 -0.00028 -3.14128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000651 0.000219 0.004830 0.001157 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.190094e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 2 3 3 4 4 5 5 6 6 7 9 10 8 3 8 12 9 13 6 10 7 10 7 8 9 11 14 1.2574 1.3985 1.4509 1.0244 1.3597 1.0215 1.3631 1.4088 1.399 1.3654 1.4625 1.4586 1.3956 1.0911 1.0892 -DE/DX = -0.0007|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 3 3 8 2 2 9 6 7 4 4 7 5 5 6 1 1 2 3 3 7 4 4 5 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 8 12 12 9 13 13 10 10 7 8 8 6 9 9 2 6 6 7 11 11 5 14 14 126.4131 116.8991 116.6878 121.2692 116.1805 122.5503 102.6467 102.1971 109.1553 129.4061 121.4386 108.9995 128.9002 122.1003 117.2165 131.9433 110.8402 117.9385 117.348 124.7135 117.0012 120.7787 122.2198 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002 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 8 8 12 12 3 3 12 12 2 2 13 13 10 10 6 6 10 10 7 7 4 4 8 8 4 4 7 7 5 5 6 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 3 3 3 3 8 8 8 8 9 9 9 9 6 6 10 10 7 7 10 10 7 7 7 7 8 8 8 8 9 9 9 9 13 9 13 1 6 1 6 7 11 7 11 7 8 5 14 6 9 4 14 5 9 5 9 1 2 1 2 3 11 3 -0.0065 180.0041 -180.0075 0.0031 -180.0175 0.0159 -0.0166 180.0169 -0.0067 180.0128 -180.018 0.0015 -0.0658 -180.0574 0.142 -180.0327 0.0966 180.0654 -0.1517 180.0257 -0.019 180.0097 -180.0265 0.0022 0.0176 -180.0224 180.0268 -0.0132 180.0435 0.0224 0.0086 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 0 132.0797 AuxInfo=1/0/N:9,10,7,6,8,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,10.1/rA:14O1NNN2N2C3C3C3C3C3HHHH/rB:;s2;;;s4;s5s6;s1s2s6;s3s7;s4s5;s9;s2;s3;s10;/rC:;;;;;;;;;;;;;; 0.000000 2.230696 0.000000 3.541143 1.392600 0.000000 3.169679 3.733665 4.141556 0.000000 4.766245 4.139078 3.719142 2.338210 0.000000 2.452159 2.424651 2.826487 1.341408 2.316959 0.000000 3.713040 2.756251 2.367449 2.298340 1.400605 1.473942 0.000000 1.205645 1.457888 2.530030 2.542023 3.690618 1.456382 2.538643 0.000000 4.123202 2.399459 1.361243 3.603874 2.532112 2.500045 1.385360 2.937101 0.000000 4.467110 4.508991 4.489080 1.424242 1.352491 2.181281 2.176609 3.624023 3.542454 0.000000 5.218799 3.384871 2.119644 4.480477 2.891143 3.512143 2.182181 4.036435 1.099891 4.127519 0.000000 2.442469 1.028990 2.062691 4.630408 5.167935 3.371306 3.782611 2.152416 3.295843 5.504233 4.178323 0.000000 4.289186 2.058766 1.021606 5.163147 4.603850 3.845490 3.312419 3.412155 2.096440 5.469394 2.439221 2.294540 0.000000 5.351829 5.578269 5.565020 2.185261 2.160906 3.207945 3.228980 4.617043 4.567304 1.083400 5.048210 6.563248 6.536700 0.000000 2.3513425 1.4528785 0.8980064 -10.03362 -10.00526 -9.95265 -9.94908 -9.94670 -1.02124 -0.98585 -0.92336 -0.82535 -0.78561 -0.74641 -0.64181 -0.62363 -0.59709 -0.53348 -0.51436 -0.50376 -0.45095 -0.43661 -0.42069 -0.38502 -0.38072 -0.37413 -0.36930 -0.27443 -0.24963 -0.24273 -0.23009 -0.21682 -0.20460 -0.11381 -0.05591 -0.01905 0.01441 0.01835 0.06483 0.08300 0.10472 0.12270 0.13812 0.15150 0.16928 0.18707 0.20962 0.22277 0.23716 0.26159 0.28445 0.28795 0.29287 0.30526 0.31693 0.32572 0.34814 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5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13243 0.85922 0.97298 0.84011 1.22480 1.14355 1.04514 0.35220 0.26748 0.35940 1.15931 0.83101 0.83885 0.74264 0.98496 0.85919 1.20936 0.21884 0.06674 0.47503 1.15915 0.83121 0.83760 0.68367 1.00861 0.91833 1.16706 0.09920 0.08692 0.41921 1.15990 0.83016 0.89741 0.78300 0.89612 1.15071 0.83138 -0.05330 0.29534 0.28079 1.15985 0.83024 0.89325 0.76178 0.97238 1.06355 0.85840 0.11344 0.14279 0.30013 1.17429 0.81401 0.76409 0.37242 0.89934 0.88685 0.82848 -0.03496 0.10552 0.24752 1.17430 0.81406 0.76254 0.34790 0.87169 0.90654 0.84080 -0.02000 -0.02862 0.24452 1.17450 0.81394 0.79865 0.17333 0.91964 0.81974 0.77677 0.10887 0.02788 0.14953 1.17436 0.81415 0.76263 0.51878 0.82422 0.99825 0.77417 0.00877 0.15654 0.19747 1.17452 0.81409 0.79258 0.48466 0.93653 0.83458 0.77056 0.12917 0.13987 0.22429 0.50282 0.21456 0.48198 0.17540 0.48914 0.16942 0.51457 0.22630 -4.9700 -7.1586 -0.0007 8.7147 -48.8829 -57.9747 -58.1752 15.7008 0.0004 0.0015 6.1281 -2.9638 -3.1643 15.7008 0.0004 0.0015 -32.9857 -54.6038 0.0367 -13.1852 -12.1443 0.0125 -0.2190 3.9804 0.0064 0.0021 -752.4664 -541.7831 -57.2401 115.8919 -0.0138 42.7501 -0.0176 -0.0206 -0.0339 -253.2438 -169.2301 -110.8160 -0.0033 -0.0008 -6.7711 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0797 AuxInfo=1/0/N:9,10,7,6,8,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,10.1/rA:14O1NNN2N2C3C3C3C3C3HHHH/rB:;s2;;;s4;s5s6;s1s2s6;s3s7;s4s5;s9;s2;s3;s10;/rC:;;;;;;;;;;;;;; 0.000000 2.314110 0.000000 3.632064 1.398533 0.000000 3.166574 3.724354 4.146973 0.000000 4.811320 4.124237 3.704000 2.365511 0.000000 2.482017 2.395564 2.810123 1.363097 2.329917 0.000000 3.760440 2.739781 2.361104 2.303307 1.399049 1.462503 0.000000 1.257395 1.450950 2.543665 2.551464 3.710395 1.458630 2.547912 0.000000 4.211366 2.403915 1.359713 3.623590 2.521391 2.501204 1.395634 2.965599 0.000000 4.452368 4.465943 4.458216 1.408827 1.365364 2.164188 2.151445 3.606301 3.526106 0.000000 5.296797 3.373043 2.098231 4.510754 2.901916 3.517008 2.207448 4.054976 1.091146 4.136858 0.000000 2.494368 1.024370 2.074010 4.605589 5.148604 3.331059 3.762692 2.118886 3.301822 5.451300 4.168131 0.000000 4.377587 2.063944 1.021472 5.168341 4.589928 3.828293 3.309798 3.419249 2.094469 5.441188 2.412996 2.312655 0.000000 5.341783 5.544259 5.536670 2.177538 2.153238 3.203520 3.203817 4.611427 4.546765 1.089213 5.050149 6.519656 6.509805 0.000000 2.2766289 1.4699291 0.8932154 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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= 2346 NPrTT= 12468 LenC2= 2257 LenP2D= 8591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.65D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -486.258045987149 -486.029234000407 0.228811986742 -486.396607244012 -0.367373243605 -484.363299781518 2.033307462493 -486.248825126234 -1.885525344716 -486.466923554387 -0.218098428153 -486.489050986559 -0.022127432172 -486.494066012637 -0.005015026078 -486.494463110706 -0.000397098069 -486.494485784180 -0.000022673474 -486.494499435167 -0.000013650987 -486.494503980466 -0.000004545299 -486.494505143205 -0.000001162739 -486.494512719810 -0.000007576605 -486.494512597946 0.000000121864 -486.494512789056 -0.000000191110 -486.494512861308 -0.000000072252 -486.494512876073 -0.000000014766 -486.494512876680 -0.000000000607 -486.494512876702 -0.000000000022 -486.494512876717 -0.000000000015 -486.494512876720 -0.000000000002 -486.494512877 22 4.846602952134e+02 -2.119721201725e+03 6.567593355881e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18320572. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95533530e+00 -2.81640834e+00 -2.78184142e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 7 7 7 6 6 6 6 6 1 1 1 1 -0.032378038 0.075460951 -0.000000086 0.006862638 -0.010266448 -0.000006628 0.003822029 -0.008099360 -0.000011320 0.014601019 0.014221044 -0.000005240 0.004927893 -0.015945554 -0.000086411 -0.004751497 -0.018958744 -0.000081503 0.005123398 0.020385412 0.000065953 0.017706584 -0.053935747 0.000043379 0.000602158 -0.014818739 0.000036651 -0.022203248 0.005313430 0.000074612 -0.005071524 0.003927257 -0.000008531 0.005506805 0.004288518 -0.000005196 0.001557821 -0.001123625 -0.000007185 0.003693961 -0.000448394 -0.000008495 0.075460951 0.017296008 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -486.501142261740 -486.501180892123 -0.000038630383 -486.500990355104 0.000190537019 -486.501218728487 -0.000228373383 -486.501231240937 -0.000012512450 -486.501231513047 -0.000000272110 -486.501231614207 -0.000000101160 -486.501231619170 -0.000000004963 -486.501231619441 -0.000000000271 -486.501231619510 -0.000000000069 -486.501231619515 -0.000000000005 -486.501231619521 -0.000000000006 -486.501231620 12 4.844513745877e+02 -2.115599709515e+03 6.548044007643e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18320477. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 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= 5886 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 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 -18.757389 -14.150237 -14.110553 -14.000693 -13.999212 -10.035019 -10.009868 -9.955984 -9.951400 -9.946300 -1.017569 -0.961834 -0.923580 -0.832144 -0.786629 -0.748918 -0.644852 -0.624904 -0.604333 -0.531266 -0.515374 -0.505540 -0.452810 -0.444366 -0.415521 -0.379373 -0.378793 -0.368050 -0.363312 -0.274196 -0.250535 -0.241029 -0.229421 -0.220194 -0.209446 -0.118428 -0.061588 -0.022758 0.010761 0.011090 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-0.12204 -0.01884 0.05457 -0.00030 -0.10957 0.04076 -0.00022 0.11743 0.06594 -0.00049 0.00284 0.04602 0.03461 0.02558 0.00088 0.02746 -0.06221 -0.07199 -0.00032 0.05582 -0.00021 -0.02157 0.05683 -0.00042 0.06879 0.03824 0.17559 -0.10548 0.00556 0.07004 -0.09483 0.00369 -0.05890 0.39470 0.37693 -1.38343 -0.10245 -0.05368 0.36568 0.05761 -0.04981 0.02573 0.01750 0.00490 0.00448 0.00027 0.00318 0.00107 0.01647 0.00038 -0.00129 -0.00025 0.00039 0.00027 0.00097 0.00090 0.00199 0.00175 0.00209 0.00191 -0.00073 -0.00641 0.00672 0.00054 -0.00110 0.00458 -0.01993 0.01141 -0.00892 -0.00481 0.00247 -0.00798 -0.00465 0.00002 -0.00957 0.00508 0.10442 -0.00402 0.16416 -0.00052 0.00013 -0.11193 -0.00048 -0.03761 -0.00014 -0.00634 -0.00015 -0.00053 0.08218 -0.00167 -0.04008 -0.11217 0.00006 -0.03733 0.53045 0.00708 -0.43861 -0.02146 -0.00504 -0.67345 0.38893 -0.00138 1.53439 -0.15170 -1.39244 -0.01298 0.00353 0.74387 -2.09437 -0.57087 0.84493 -0.00548 -1.49947 0.47017 -0.00250 0.95607 0.19859 -0.00135 0.06255 0.30432 -0.40924 0.55864 0.01863 0.41164 -0.76444 -0.88039 -0.00461 0.67680 0.00310 0.23773 -0.26601 0.00252 -0.20323 -2.04156 -0.78801 -0.96490 0.06616 -0.41074 -0.47161 0.05317 0.01369 -1.10007 -1.04414 3.78750 0.48394 0.05744 -1.43770 -0.24672 0.30871 -0.15739 0.03517 0.01391 -0.00686 -0.00371 -0.02167 0.00043 -0.08198 -0.00270 0.02183 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13255 0.85913 0.97786 0.86217 1.22937 1.09122 1.04810 0.37940 0.27613 0.37558 1.15929 0.83105 0.83693 0.73554 0.99115 0.86078 1.20596 0.21624 0.06336 0.47059 1.15916 0.83121 0.83877 0.68259 1.01158 0.91213 1.16661 0.09682 0.09190 0.41807 1.15995 0.83010 0.90184 0.79052 0.89421 1.13833 0.83241 -0.05053 0.28935 0.28174 1.15991 0.83016 0.89749 0.77698 0.96765 1.04997 0.86112 0.11233 0.14239 0.30233 1.17432 0.81400 0.76470 0.37963 0.89883 0.88193 0.82468 -0.04917 0.09252 0.24970 1.17430 0.81404 0.76367 0.35449 0.87650 0.90469 0.83767 -0.02202 -0.03419 0.24308 1.17456 0.81399 0.79534 0.20538 0.90805 0.81172 0.76727 0.12296 0.02042 0.16212 1.17438 0.81412 0.76631 0.51853 0.82100 1.00120 0.76763 0.01104 0.15345 0.19571 1.17452 0.81407 0.79312 0.48115 0.93993 0.83625 0.76524 0.13274 0.14115 0.22438 0.50651 0.20830 0.48379 0.17184 0.48854 0.16660 0.51351 0.23029 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N N C C C C C H H H H -0.231508 -0.370876 -0.208859 -0.067920 -0.100343 -0.031136 0.087770 0.218191 -0.223352 -0.302576 0.285182 0.344364 0.344860 0.256203 0.00000 -1.95880829e+00 -2.99367534e+00 5.11455116e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9788 -7.6092 0.0013 9.0933 -49.5124 -58.1825 -58.3219 16.1737 0.0067 0.0027 5.8265 -2.8436 -2.9830 16.1737 0.0067 0.0027 -32.9480 -58.9957 0.0335 -12.4802 -13.4462 0.0176 -0.0184 3.4089 0.0088 -0.0092 -754.8604 -555.8086 -57.5123 118.5415 0.0516 50.8457 0.0040 0.0049 -0.0272 -256.5469 -168.0996 -113.6299 -0.0079 0.0189 -5.1168 0 -486.5012316 3.419E-9 4.123E-4 4.3318825,-2.1141196,-2.2177629,12.0247771,0.0049466,0.0020172 C01 [X(C5H4N4O1)] -1.9588083 -2.9936753 0.0005115 @ 0.000652321 -0.000372505 0.000028413 0.000053853 0.000457171 0.000015326 0.000289326 -0.000406847 0.000012613 0.000177964 -0.000904090 0.000229355 -0.000270315 -0.000133203 0.000284903 -0.000535156 0.000982504 -0.000002553 0.000173657 -0.000711715 -0.000087418 -0.000772464 0.000065508 -0.000092223 -0.000828321 0.000209921 -0.000048872 0.000570807 0.001134851 -0.000391857 0.000091832 -0.000085148 0.000000813 0.000209159 0.000012297 0.000004647 0.000179465 -0.000190033 0.000010857 0.000007874 -0.000058712 0.000035997 132.0797 AuxInfo=1/0/N:9,10,7,6,8,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,10.1/rA:14O1NNN2N2C3C3C3C3C3HHHH/rB:;s2;;;s4;s5s6;s1s2s6;s3s7;s4s5;s9;s2;s3;s10;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000227597 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H4N4O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.0797 0 1 AuxInfo=1/0/N:9,10,7,6,8,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,10.1/rA:14O1NNN2N2C3C3C3C3C3HHHH/rB:;s2;;;s4;s5s6;s1s2s6;s3s7;s4s5;s9;s2;s3;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28478.inp" -scrdir="/scratch/" chk=000227597-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 14 14 14 12 12 12 12 12 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 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 (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| 0.001151 0.000415 0.003444 0.001097 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -6.324545e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 489.8427093619 108 256 108 35 35 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0797 AuxInfo=1/0/N:9,10,7,6,8,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,10.1/rA:14O1NNN2N2C3C3C3C3C3HHHH/rB:;s2;;;s4;s5s6;s1s2s6;s3s7;s4s5;s9;s2;s3;s10;/rC:;;;;;;;;;;;;;; 0.000000 2.314110 0.000000 3.632064 1.398533 0.000000 3.166574 3.724354 4.146972 0.000000 4.811321 4.124237 3.704000 2.365511 0.000000 2.482018 2.395564 2.810122 1.363096 2.329917 0.000000 3.760440 2.739781 2.361103 2.303307 1.399049 1.462502 0.000000 1.257395 1.450950 2.543664 2.551463 3.710395 1.458629 2.547911 0.000000 4.211366 2.403915 1.359713 3.623589 2.521391 2.501204 1.395633 2.965599 0.000000 4.452368 4.465943 4.458215 1.408827 1.365364 2.164188 2.151445 3.606300 3.526105 0.000000 5.296797 3.373044 2.098231 4.510753 2.901916 3.517007 2.207447 4.054976 1.091146 4.136858 0.000000 2.494368 1.024370 2.074009 4.605589 5.148604 3.331059 3.762692 2.118886 3.301822 5.451301 4.168131 0.000000 4.377588 2.063944 1.021472 5.168341 4.589928 3.828293 3.309797 3.419249 2.094468 5.441188 2.412996 2.312655 0.000000 5.341783 5.544259 5.536669 2.177538 2.153238 3.203519 3.203817 4.611427 4.546765 1.089213 5.050149 6.519656 6.509805 0.000000 C5H4N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0797 AuxInfo=1/0/N:9,10,7,6,8,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,10.1/rA:14O1NNN2N2C3C3C3C3C3HHHH/rB:;s2;;;s4;s5s6;s1s2s6;s3s7;s4s5;s9;s2;s3;s10;/rC:;;;;;;;;;;;;;; 2.2766292 1.4699290 0.8932154 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= 2346 NPrTT= 12468 LenC2= 2257 LenP2D= 8591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.65D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -486.256430854894 -485.988877077650 0.267553777244 -486.398712231187 -0.409835153537 -486.401562546163 -0.002850314975 -486.493563610549 -0.092001064387 -486.499853391717 -0.006289781168 -486.501092341779 -0.001238950061 -486.501243072806 -0.000150731027 -486.501261259699 -0.000018186893 -486.501266651416 -0.000005391717 -486.501269221440 -0.000002570025 -486.501270372300 -0.000001150859 -486.501238777363 0.000031594937 -486.501238564181 0.000000213182 -486.501238849304 -0.000000285123 -486.501238876949 -0.000000027646 -486.501238894861 -0.000000017911 -486.501238895535 -0.000000000674 -486.501238895553 -0.000000000018 -486.501238895556 -0.000000000003 -486.501238895565 -0.000000000010 -486.501238896 21 4.844513473823e+02 -2.115599630454e+03 6.548043348147e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18320653. IVT= 55042 IEndB= 55042 NGot= 939524096 MDV= 922143614 LenX= 922143614 LenY= 922131509 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= 5886 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18311543. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.68D-15 2.22D-09 XBig12= 4.57D+02 1.32D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.68D-15 2.22D-09 XBig12= 1.53D+02 2.54D+00. 42 vectors produced by pass 2 Test12= 5.68D-15 2.22D-09 XBig12= 2.17D+00 1.91D-01. 42 vectors produced by pass 3 Test12= 5.68D-15 2.22D-09 XBig12= 3.48D-03 7.73D-03. 39 vectors produced by pass 4 Test12= 5.68D-15 2.22D-09 XBig12= 1.28D-06 1.33D-04. 12 vectors produced by pass 5 Test12= 5.68D-15 2.22D-09 XBig12= 1.15D-10 1.31D-06. 2 vectors produced by pass 6 Test12= 5.68D-15 2.22D-09 XBig12= 1.59D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 221 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.738 6.875 99.960 -0.010 -0.009 34.264 297.324 36.797 272.006 -0.038 -0.039 51.217 (Enter /mnt/data/applications/G09/g09/l716.exe) PT309.400S Sun Jan 7 17:04:13 2018 -18.75739 -14.15024 -14.11055 -14.00069 -13.99922 -10.03502 -10.00987 -9.95599 -9.95140 -9.94630 -1.01757 -0.96183 -0.92359 -0.83214 -0.78663 -0.74892 -0.64485 -0.62490 -0.60433 -0.53127 -0.51538 -0.50554 -0.45281 -0.44437 -0.41552 -0.37937 -0.37879 -0.36805 -0.36331 -0.27420 -0.25054 -0.24103 -0.22942 -0.22020 -0.20945 -0.11843 -0.06159 -0.02276 0.01076 0.01109 0.06326 0.07658 0.09715 0.12281 0.14056 0.15190 0.16396 0.18577 0.20747 0.22108 0.23571 0.25568 0.27822 0.29152 0.29259 0.30703 0.30949 0.32588 0.34527 0.38582 0.38811 0.39554 0.40625 0.41969 0.42711 0.43512 0.43606 0.47870 0.48470 0.51686 0.55472 0.55742 0.57215 0.61244 0.61274 0.62301 0.64786 0.67469 0.73687 0.77598 0.78849 0.79636 0.81685 0.82651 0.85954 0.87912 0.90862 0.96254 1.00491 1.03187 1.11977 1.14826 1.17912 1.24714 1.39524 1.44195 1.48522 1.70029 22.27058 22.48125 22.50711 22.59437 22.66712 31.31667 31.40845 31.52056 31.55974 41.54731 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N N C C C C C H H H H -0.231511 -0.370808 -0.208846 -0.067931 -0.100376 -0.031163 0.087873 0.218155 -0.223442 -0.302588 0.285208 0.344358 0.344860 0.256211 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N N N C C C C C -0.231511 -0.026450 0.136014 -0.067931 -0.100376 -0.031163 0.087873 0.218155 0.061766 -0.046377 0.00000 2.13420747e+00 2.87124920e+00 5.10893347e-04 1.19737705e+02 6.87452485e+00 9.99595423e+01 -9.79203776e-03 -9.01523571e-03 3.42636169e+01 -12.7089 -8.6982 0.0004 0.0009 0.0009 9.4694 136.4749 207.1728 213.9280 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 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 136.4731 207.1720 213.9219 304.1783 359.7139 466.0687 490.7361 499.1489 562.8820 573.9355 621.0633 647.7432 658.2445 752.3300 865.8682 869.0894 885.0034 885.2296 996.3561 1018.0930 1090.3922 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