Gaussian 09 GINC-KIMIK2070 CBGUSER 000222763 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 114.0843 0 1 AuxInfo=1/0/N:7,6,9,5,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:18N2N2NC3C3CCC3C3HHHHHHHHH/rB:;;s1;s2s4;s4;s5;s1s3;s2s8;s6;s6;s6;s7;s7;s7;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-602.inp" -scrdir="/scratch/" chk=000222763.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 000222763 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 2 2 2 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 (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 1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 9 4 8 5 9 8 17 18 5 6 7 10 11 12 13 14 15 9 16 1.3562 1.3761 1.3565 1.3506 1.406 1.0147 1.0093 1.4315 1.4908 1.4923 1.0999 1.0995 1.1031 1.103 1.0985 1.0987 1.4242 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 8 8 17 1 1 5 2 2 4 4 4 4 10 10 11 5 5 5 13 13 14 1 1 3 2 2 8 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 8 9 17 18 18 5 6 6 4 7 7 10 11 12 11 12 12 13 14 15 14 15 15 3 9 9 8 16 16 117.7864 118.6419 115.8117 116.4221 113.1678 120.955 116.9965 122.0464 120.8223 117.4157 121.7618 111.1426 111.3241 111.901 107.8053 107.1523 107.2908 111.4954 111.415 111.3099 107.1498 107.0884 108.165 117.0532 120.7905 122.0085 120.9814 117.0587 121.9538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 9 5 5 17 17 18 18 1 1 6 6 1 1 1 5 5 5 2 2 2 4 4 4 1 1 3 3 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 4 4 8 8 5 5 9 9 8 8 8 8 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 5 6 3 9 4 7 8 16 1 9 1 9 2 7 2 7 10 11 12 10 11 12 13 14 15 13 14 15 2 16 2 16 1.1971 -179.3161 173.8552 -1.8135 -0.5599 179.6121 -0.0617 -179.18 12.8938 -171.4942 149.6406 -34.7473 -0.013 179.8074 -179.4735 0.3469 119.9065 -119.9006 0.1535 -60.6128 59.5801 179.6342 -0.079 119.5821 -119.5914 -179.9053 -60.2441 60.5824 1.2881 -179.6373 -174.1626 4.9121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 108 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2553 LenP2D= 9390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.16D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00699 0.00868 0.00888 0.01399 0.01479 0.01631 0.01789 0.01910 0.02013 0.02241 0.03649 0.07162 0.07286 0.07431 0.07449 0.14881 0.15964 0.15999 0.16000 0.16000 0.16003 0.16082 0.16141 0.16696 0.23276 0.24505 0.24988 0.25001 0.25149 0.26416 0.33107 0.33343 0.33376 0.33477 0.33715 0.33777 0.33843 0.34545 0.35152 0.39234 0.41590 0.44167 0.45445 0.47452 0.50769 0.52001 0.52927 0.60781 RFO step: Lambda=-2.04087343D-06. 1 2 3 0.00146460 0.00000245 0.00000000 0.00019119 0.00019118 0.00019118 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.58463 2.59170 2.59569 2.56021 2.61429 1.92250 1.91784 2.69979 2.85798 2.85756 2.09102 2.09093 2.08002 2.08097 2.09193 2.09197 2.70165 2.07206 2.05700 2.06809 2.06227 2.12350 2.09737 2.12145 2.03673 2.12500 2.09632 2.04789 2.13897 1.94271 1.94291 1.91013 1.86409 1.90125 1.90159 1.90170 1.95171 1.95192 1.89566 1.89557 1.86567 2.03771 2.10370 2.14177 2.11979 2.04148 2.12191 0.00019 -3.13949 -3.13853 0.00089 0.00154 -3.14018 -0.00048 -3.14068 -0.00650 3.13732 -3.13749 0.00633 -0.00144 3.14029 3.13814 -0.00332 2.09792 -2.10770 -0.00462 -1.04176 1.03581 3.13890 -0.00031 2.09538 -2.09602 3.14115 -1.04634 1.04544 -0.00077 3.13937 3.13851 -0.00453 0.00007 -0.00004 -0.00025 0.00028 0.00003 0.00012 0.00031 0.00037 -0.00008 0.00003 0.00009 0.00010 0.00005 0.00005 0.00010 0.00010 -0.00022 0.00003 0.00011 0.00019 0.00007 -0.00001 -0.00006 -0.00011 0.00027 -0.00015 -0.00012 0.00039 -0.00027 0.00009 0.00011 0.00003 -0.00007 -0.00008 -0.00009 0.00003 0.00009 0.00007 -0.00008 -0.00007 -0.00005 0.00008 0.00005 -0.00013 -0.00011 0.00011 0.00001 0.00001 -0.00003 -0.00005 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00007 0.00001 0.00001 -0.00005 -0.00001 -0.00001 0.00004 0.00004 0.00000 0.00004 0.00002 -0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00003 0.00006 -0.00014 -0.00014 -0.00049 0.00001 0.00098 0.00045 0.00062 0.00055 -0.00039 -0.00024 0.00003 0.00003 0.00011 0.00010 0.00002 0.00001 -0.00021 -0.00002 -0.00002 0.00011 -0.00028 -0.00097 -0.00164 -0.00011 0.00028 -0.00018 -0.00005 0.00047 -0.00042 0.00019 0.00038 0.00046 0.00014 -0.00062 -0.00060 0.00046 0.00017 0.00016 -0.00052 -0.00053 0.00021 0.00002 0.00013 -0.00017 -0.00005 0.00003 0.00002 -0.00001 -0.00068 -0.00196 -0.00038 -0.00031 -0.00004 -0.00007 0.00059 0.00181 0.00020 -0.00679 -0.00840 0.00037 0.00008 0.00107 0.00078 0.00003 0.00057 0.00037 -0.00064 -0.00010 -0.00030 -0.00009 -0.00033 0.00017 0.00019 -0.00005 0.00045 0.00044 -0.00026 0.00212 0.00142 0.00006 -0.00002 -0.00033 0.00047 -0.00061 -0.00013 0.00014 0.00064 -0.00021 0.00000 0.00022 0.00021 0.00012 0.00012 0.00022 0.00021 -0.00046 0.00005 0.00039 0.00069 0.00016 -0.00005 -0.00011 -0.00041 0.00088 -0.00047 -0.00029 0.00119 -0.00090 0.00054 0.00038 -0.00002 -0.00029 -0.00031 -0.00033 -0.00004 0.00037 0.00036 -0.00030 -0.00023 -0.00020 0.00031 0.00020 -0.00051 -0.00058 0.00057 0.00001 0.00071 -0.00059 -0.00027 0.00018 -0.00067 -0.00142 0.00157 -0.00152 0.00240 0.00193 0.00305 0.00259 -0.00048 0.00031 0.00088 0.00167 0.00079 0.00103 0.00085 -0.00051 -0.00026 -0.00045 0.00053 0.00036 0.00061 -0.00024 -0.00041 -0.00016 -0.00136 0.00187 -0.00088 0.00235 -0.00007 -0.00015 -0.00082 0.00047 0.00037 0.00032 0.00076 0.00119 -0.00060 -0.00024 0.00025 0.00024 0.00023 0.00022 0.00024 0.00022 -0.00067 0.00003 0.00036 0.00080 0.00086 -0.00004 -0.00077 -0.00052 0.00117 -0.00064 -0.00034 0.00167 -0.00133 0.00073 0.00077 0.00044 -0.00016 -0.00093 -0.00093 0.00042 0.00054 0.00052 -0.00082 -0.00076 0.00001 0.00034 0.00033 -0.00067 -0.00063 0.00060 0.00003 0.00070 -0.00127 -0.00223 -0.00020 -0.00098 -0.00146 0.00149 -0.00093 0.00421 0.00213 -0.00373 -0.00581 -0.00012 0.00039 0.00195 0.00245 0.00081 0.00161 0.00123 -0.00115 -0.00036 -0.00074 0.00044 0.00003 0.00078 -0.00005 -0.00046 0.00029 -0.00092 0.00161 0.00124 0.00377 2.58455 2.59154 2.59488 2.56068 2.61467 1.92282 1.91860 2.70099 2.85737 2.85732 2.09127 2.09116 2.08025 2.08119 2.09217 2.09219 2.70098 2.07209 2.05736 2.06889 2.06313 2.12346 2.09660 2.12093 2.03790 2.12435 2.09599 2.04956 2.13764 1.94344 1.94367 1.91057 1.86393 1.90032 1.90066 1.90212 1.95225 1.95244 1.89484 1.89482 1.86569 2.03805 2.10403 2.14111 2.11916 2.04208 2.12194 0.00088 -3.14076 -3.14076 0.00068 0.00055 3.14154 0.00101 3.14157 -0.00229 3.13945 -3.14123 0.00051 -0.00155 3.14068 3.14009 -0.00087 2.09873 -2.10609 -0.00339 -1.04291 1.03545 3.13816 0.00013 2.09541 -2.09524 3.14110 -1.04680 1.04573 -0.00169 3.14098 3.13975 -0.00077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000386 0.000115 0.004695 0.001464 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.364092e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 9 4 8 5 9 8 17 18 5 6 7 10 11 12 13 14 15 9 16 1.3677 1.3715 1.3736 1.3548 1.3834 1.0173 1.0149 1.4287 1.5124 1.5122 1.1065 1.1065 1.1007 1.1012 1.107 1.107 1.4297 1.0965 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 4 5 8 8 17 1 1 5 2 2 4 4 4 4 10 10 11 5 5 5 13 13 14 1 1 3 2 2 8 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 8 9 17 18 18 5 6 6 4 7 7 10 11 12 11 12 12 13 14 15 14 15 15 3 9 9 8 16 16 117.8577 118.4928 118.1591 121.6674 120.1707 121.5504 116.696 121.7535 120.1105 117.3355 122.554 111.309 111.3204 109.4424 106.8044 108.9334 108.9531 108.9594 111.8247 111.8367 108.6134 108.6083 106.8951 116.752 120.5333 122.7146 121.4552 116.9681 121.5766 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 8 8 4 4 9 9 5 5 17 17 18 18 1 1 6 6 1 1 1 5 5 5 2 2 2 4 4 4 1 1 3 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 4 4 8 8 5 5 9 9 8 8 8 8 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 5 6 3 9 4 7 8 16 1 9 1 9 2 7 2 7 10 11 12 10 11 12 13 14 15 13 14 15 2 16 2 0.0106 -179.8796 -179.8246 0.0507 0.0879 180.0807 -0.0273 180.0522 -0.3724 179.7552 -179.765 0.3626 -0.0823 179.9254 179.8023 -0.19 120.2017 -120.7624 -0.2644 -59.6882 59.3476 179.8456 -0.0177 120.0566 -120.0932 179.9749 -59.9508 59.8993 -0.0442 179.8726 179.8235 -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 = 0.0|-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 0 114.0843 AuxInfo=1/0/N:7,6,9,5,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:18N2N2NC3C3CCC3C3HHHHHHHHH/rB:;;s1;s2s4;s4;s5;s1s3;s2s8;s6;s6;s6;s7;s7;s7;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.824104 0.000000 2.372853 3.703389 0.000000 1.356159 2.424724 3.606311 0.000000 2.425981 1.356548 4.136630 1.431478 0.000000 2.428390 3.796044 4.797578 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2.465953 5.651514 2.579279 1.512156 3.038288 0.000000 1.371467 2.429169 1.383424 2.346193 2.756134 3.714562 4.268169 0.000000 2.432503 1.354803 2.468928 2.736982 2.344723 4.249283 3.713278 1.429652 0.000000 3.196666 4.186923 5.488311 2.174382 2.895473 1.106519 3.012434 4.373458 4.766708 0.000000 3.200072 4.187348 5.491950 2.174488 2.893411 1.106472 3.005551 4.377095 4.769234 1.776678 0.000000 2.499998 4.574724 4.694594 2.146397 3.463386 1.100699 4.119702 3.870203 4.723605 1.796189 1.796371 0.000000 4.581014 2.507062 6.091882 3.464925 2.140395 4.117493 1.101201 4.732191 3.860713 4.076721 4.071256 5.184119 0.000000 4.208929 3.213453 6.151766 2.918251 2.180989 3.026547 1.107001 4.795329 4.378798 3.150232 2.590872 4.090302 1.793398 0.000000 4.209556 3.213812 6.154333 2.918119 2.181155 3.023518 1.107021 4.796591 4.379816 2.594664 3.136982 4.089512 1.793358 1.778551 0.000000 3.430475 2.094072 2.761079 3.833431 3.325439 5.345755 4.559945 2.210859 1.096490 5.841144 5.844506 5.799304 4.493923 5.252551 5.253204 0.000000 2.502433 4.495604 1.017346 3.864608 4.696568 4.818343 6.189493 2.068149 3.370263 5.540011 5.545314 4.483394 6.759707 6.609846 6.611281 3.768566 0.000000 3.283369 4.055182 1.014879 4.437406 4.760121 5.730954 6.251372 2.101908 2.710191 6.392844 6.397551 5.691095 6.544941 6.805592 6.807440 2.580602 1.761470 0.000000 2.9242241 1.3651454 0.9417177 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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2553 LenP2D= 9372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.15D-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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -397.601288194909 -397.654145880453 -0.052857685544 -397.758172840051 -0.104026959598 -397.761260893754 -0.003088053703 -397.765324294423 -0.004063400669 -397.765930946377 -0.000606651954 -397.765949476812 -0.000018530435 -397.765951652648 -0.000002175836 -397.765999617821 -0.000047965172 -397.765999555363 0.000000062457 -397.765999698002 -0.000000142639 -397.765999721892 -0.000000023890 -397.765999725221 -0.000000003328 -397.765999725305 -0.000000000084 -397.765999725327 -0.000000000022 -397.765999725333 -0.000000000006 -397.765999725 16 3.960609180881e+02 -1.785480955571e+03 5.618751354612e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18334169. IVT= 54874 IEndB= 54874 NGot= 402653184 MDV= 385272870 LenX= 385272870 LenY= 385260765 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. -3.36735190e-01 -4.05050106e-01 3.92754601e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.013292789 0.002319035 -0.002070798 -0.003067355 0.008920147 0.001457158 0.011439469 0.000558353 0.009286186 -0.002594176 0.007055223 0.001274428 0.001500223 -0.005668826 0.000235397 0.004513994 -0.011524926 -0.000143562 0.008829154 0.006868274 -0.000810970 -0.005042975 -0.006083604 -0.005587863 -0.004110418 -0.003271014 -0.000164884 0.004575201 0.000989457 -0.002346991 0.004790632 0.000973644 0.002415814 -0.003278856 0.003146757 0.000082133 -0.004288506 -0.000414409 0.000105974 0.004153649 -0.003677650 0.002999558 0.004190502 -0.003629352 -0.002962218 -0.002154296 0.001581311 -0.000068639 0.002235132 -0.008675284 -0.002989898 -0.008398587 0.010532863 -0.000710828 0.013292789 0.005167084 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -397.770775077761 -397.770837334432 -0.000062256671 -397.770834836993 0.000002497439 -397.770838264460 -0.000003427467 -397.770838283714 -0.000000019254 -397.770838325250 -0.000000041536 -397.770838326384 -0.000000001134 -397.770838326468 -0.000000000083 -397.770838326479 -0.000000000011 -397.770838326477 0.000000000002 -397.770838326 10 3.958657412448e+02 -1.782004619331e+03 5.603125961816e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18333904. IVT= 54874 IEndB= 54874 NGot= 402653184 MDV= 385272870 LenX= 385272870 LenY= 385260765 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.015234 -14.000028 -13.996224 -9.979859 -9.944839 -9.931966 -9.929405 -9.890081 -9.885908 -0.899796 -0.843528 -0.807127 -0.714761 -0.654886 -0.626275 -0.567347 -0.557178 -0.495983 -0.470793 -0.436228 -0.421542 -0.398598 -0.371280 -0.355981 -0.355400 -0.345372 -0.339544 -0.328760 -0.290302 -0.257120 -0.231237 -0.189173 -0.185267 -0.063753 -0.029431 0.059350 0.086340 0.092383 0.109827 0.118714 0.125014 0.134550 0.152457 0.155817 0.175562 0.187155 0.201779 0.211220 0.221092 0.225916 0.231661 0.252856 0.283824 0.289612 0.301293 0.303389 0.329864 0.342751 0.354996 0.371243 0.381742 0.389092 0.406309 0.410405 0.413109 0.421048 0.443568 0.461976 0.478274 0.526208 0.527413 0.567711 0.572777 0.587547 0.620916 0.666925 0.705474 0.719101 0.740677 0.775333 0.819441 0.850813 0.860707 0.925629 0.930776 0.960674 0.992978 1.006751 1.063397 1.087617 1.119429 1.144240 1.168162 1.187787 1.244025 1.332225 1.344566 1.440611 1.540875 22.344575 22.402254 22.616595 22.621895 22.627664 22.687099 31.467154 31.512759 31.577113 22.046311 22.046298 22.045972 15.957692 15.956260 15.956010 15.955143 15.955437 15.955763 1.798585 1.952537 2.050490 1.613724 1.501121 1.620364 1.577243 1.689708 1.419990 1.540949 1.542796 1.334090 0.971865 1.356028 1.036455 1.064209 1.181258 1.177143 1.442268 1.412853 1.437563 1.913470 1.883072 1.540204 1.814270 1.661738 1.339817 2.059319 1.134171 1.237034 1.063481 1.012248 1.356187 1.247806 1.052553 1.082754 1.300717 1.549016 1.858222 0.963902 1.062895 1.236191 1.118095 1.320326 1.578440 1.950608 2.413037 1.257842 2.052731 1.302756 1.859848 1.491018 1.584522 2.379185 1.895293 2.290713 2.632497 2.687775 2.042902 1.555216 1.936757 2.636259 2.875400 3.283031 2.073502 2.110155 2.319669 2.106238 1.932497 2.130177 2.577093 2.945620 2.523886 3.120014 2.860732 2.950284 2.779863 2.958880 2.520047 2.728665 2.615175 2.648543 2.554994 2.677705 2.634862 2.784673 3.654099 2.618327 3.748353 4.097346 57.410917 57.415807 57.390588 57.388530 57.409881 57.379224 80.070764 80.071609 80.067066 3.958657412448D+02 PT368.700S Mon Dec 4 08:26:00 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N C C C C C C H H H H H H H H H -0.048216 -0.005007 -0.598251 0.119441 0.115797 -0.778847 -0.772262 0.142495 -0.427724 0.228805 0.227403 0.253832 0.253843 0.222624 0.223423 0.239767 0.309106 0.293773 0.00000 -9.93197 -9.92940 -9.89008 -9.88591 -0.89980 -0.84353 -0.80713 -0.71476 -0.65489 -0.62627 -0.56735 -0.55718 -0.49598 -0.47079 -0.43623 -0.42154 -0.39860 -0.37128 -0.35598 -0.35540 -0.34537 -0.33954 -0.32876 -0.29030 -0.25712 -0.23124 -0.18917 -0.18527 -0.06375 -0.02943 0.05935 0.08634 0.09238 0.10983 0.11871 0.12501 0.13455 0.15246 0.15582 0.17556 0.18715 0.20178 0.21122 0.22109 0.22592 0.23166 0.25286 0.28382 0.28961 0.30129 0.30339 0.32986 0.34275 0.35500 0.37124 0.38174 0.38909 0.40631 0.41041 0.41311 0.42105 0.44357 0.46198 0.47827 0.52621 0.52741 0.56771 0.57278 0.58755 0.62092 0.66692 0.70547 0.71910 0.74068 0.77533 0.81944 0.85081 0.86071 0.92563 0.93078 0.96067 0.99298 1.00675 1.06340 1.08762 1.11943 1.14424 1.16816 1.18779 1.24402 1.33223 1.34457 1.44061 1.54088 22.34458 22.40225 22.61659 22.62190 22.62766 22.68710 31.46715 31.51276 31.57711 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.01523 -14.00003 -13.99622 -9.97986 -9.94484 -9.93197 -9.92940 -9.89008 -9.88591 -0.89980 -0.84353 -0.80713 -0.71476 -0.65489 -0.62627 -0.56735 -0.55718 -0.49598 -0.47079 -0.43623 -0.42154 -0.39860 -0.37128 -0.35598 -0.35540 -0.34537 -0.33954 -0.32876 -0.29030 -0.25712 -0.23124 -0.18917 -0.18527 -0.06375 -0.02943 0.05935 0.08634 0.09238 0.10983 0.11871 0.12501 0.13455 0.15246 0.15582 0.17556 0.18715 0.20178 0.21122 0.22109 0.22592 0.23166 0.25286 0.28382 0.28961 0.30129 0.30339 0.32986 0.34275 0.35500 0.37124 0.38174 0.38909 0.40631 0.41041 0.41311 0.42105 0.44357 0.46198 0.47827 0.52621 0.52741 0.56771 0.57278 0.58755 0.62092 0.66692 0.70547 0.71910 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2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 N 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15973 0.83036 0.88431 0.74337 0.94501 1.12098 0.86727 -0.07057 0.27871 0.30233 1.15980 0.83028 0.89228 0.75120 0.95732 1.15047 0.80156 -0.07263 0.26517 0.28274 1.15904 0.83137 0.81611 0.74359 0.95233 0.98947 1.21506 0.17390 0.20299 0.55262 1.17445 0.81407 0.76910 0.36992 0.86666 0.92466 0.75290 -0.04150 0.03479 0.21134 1.17437 0.81416 0.76131 0.35525 0.89457 0.87310 0.79999 -0.10146 0.08453 0.22596 1.17419 0.81430 0.72590 0.71846 0.91891 0.89798 0.91935 0.19623 0.19558 0.20842 1.17419 0.81431 0.72540 0.71431 0.87478 0.94173 0.91737 0.15676 0.23761 0.20782 1.17442 0.81429 0.77848 0.25973 0.84428 0.91795 0.78581 -0.08440 0.14259 0.19222 1.17431 0.81432 0.76160 0.45684 0.88451 0.91700 0.81568 0.17988 0.17956 0.24399 0.50683 0.26728 0.50688 0.26753 0.50739 0.24205 0.50693 0.24174 0.50791 0.27085 0.50791 0.27102 0.51526 0.25647 0.48776 0.18893 0.49387 0.19237 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N C C C C C C H H H H H H H H H -0.061503 -0.018178 -0.636483 0.123616 0.118214 -0.769330 -0.764290 0.174610 -0.427667 0.225885 0.225586 0.250561 0.251327 0.221242 0.221071 0.228269 0.323310 0.313760 0.00000 -5.82392225e-01 -3.68291278e-01 5.02224619e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4803 -0.9361 0.0128 1.7515 -37.0072 -57.4562 -55.8786 -3.3114 -0.3603 0.0425 13.1068 -7.3422 -5.7646 -3.3114 -0.3603 0.0425 -55.8817 -6.9039 -5.1410 -10.7681 1.2463 -0.0858 2.5012 0.0371 -1.5247 -0.1446 -845.4675 -541.4817 -70.8605 11.7522 3.9270 -1.6651 -0.7533 9.8917 -0.4223 -228.2918 -192.9569 -104.3491 -0.3282 2.0761 -2.4616 0 -397.7708383 6.864E-9 2.288E-4 9.7446092,-5.4587749,-4.2858342,-2.4619447,-0.2678834,0.0316291 C01 [X(C6H9N3)] -0.5823922 -0.3682913 0.0050222 @ -0.000089164 0.000235528 -0.000010165 0.000267657 -0.000460424 0.000058909 0.000298172 -0.000061157 -0.000191169 -0.000065303 -0.000714875 -0.000168017 0.000031531 0.000974481 0.000021066 -0.000087168 0.000427216 0.000080489 -0.000170382 -0.000308488 -0.000023929 0.000207068 0.000053667 0.000252699 -0.000443036 -0.000071725 -0.000137992 0.000078706 -0.000073509 -0.000063889 0.000088883 -0.000086600 0.000063800 0.000033784 -0.000070698 0.000001718 0.000049069 0.000047573 0.000003487 0.000104748 0.000027064 0.000071011 0.000092034 0.000024048 -0.000072160 -0.000060463 -0.000017926 0.000034600 -0.000090754 -0.000109315 0.000054590 -0.000245381 0.000185142 0.000024951 114.0843 AuxInfo=1/0/N:7,6,9,5,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:18N2N2NC3C3CCC3C3HHHHHHHHH/rB:;;s1;s2s4;s4;s5;s1s3;s2s8;s6;s6;s6;s7;s7;s7;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000222763 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H9N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.0843 0 1 AuxInfo=1/0/N:7,6,9,5,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:18N2N2NC3C3CCC3C3HHHHHHHHH/rB:;;s1;s2s4;s4;s5;s1s3;s2s8;s6;s6;s6;s7;s7;s7;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23613.inp" -scrdir="/scratch/" chk=000222763-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 000222763 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 2 2 2 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 (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| 0.000982 0.000230 0.009814 0.003598 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.387523e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 428.0554497801 108 252 108 33 33 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.0843 AuxInfo=1/0/N:7,6,9,5,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:18N2N2NC3C3CCC3C3HHHHHHHHH/rB:;;s1;s2s4;s4;s5;s1s3;s2s8;s6;s6;s6;s7;s7;s7;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.833506 0.000000 2.345819 3.701377 0.000000 1.367724 2.428327 3.593067 0.000000 2.440625 1.373582 4.139414 1.428670 0.000000 2.452864 3.822468 4.796973 1.512376 2.569546 0.000000 3.834583 2.465953 5.651514 2.579280 1.512157 3.038288 0.000000 1.371467 2.429170 1.383425 2.346192 2.756133 3.714563 4.268169 0.000000 2.432502 1.354803 2.468928 2.736981 2.344723 4.249283 3.713278 1.429651 0.000000 3.196666 4.186923 5.488311 2.174382 2.895473 1.106518 3.012434 4.373457 4.766708 0.000000 3.200071 4.187348 5.491950 2.174487 2.893410 1.106471 3.005551 4.377094 4.769233 1.776677 0.000000 2.499998 4.574723 4.694594 2.146397 3.463386 1.100699 4.119702 3.870203 4.723604 1.796188 1.796370 0.000000 4.581013 2.507061 6.091882 3.464925 2.140395 4.117493 1.101201 4.732191 3.860713 4.076721 4.071256 5.184119 0.000000 4.208928 3.213453 6.151767 2.918252 2.180989 3.026547 1.107001 4.795329 4.378798 3.150232 2.590871 4.090301 1.793399 0.000000 4.209556 3.213812 6.154333 2.918119 2.181156 3.023519 1.107021 4.796591 4.379816 2.594664 3.136981 4.089512 1.793357 1.778551 0.000000 3.430475 2.094073 2.761079 3.833430 3.325439 5.345756 4.559945 2.210859 1.096490 5.841143 5.844505 5.799303 4.493922 5.252551 5.253204 0.000000 2.502433 4.495604 1.017345 3.864607 4.696567 4.818343 6.189492 2.068149 3.370262 5.540010 5.545313 4.483394 6.759706 6.609846 6.611281 3.768565 0.000000 3.283369 4.055183 1.014879 4.437406 4.760121 5.730955 6.251373 2.101909 2.710191 6.392844 6.397551 5.691095 6.544941 6.805592 6.807441 2.580602 1.761470 0.000000 C6H9N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.0843 AuxInfo=1/0/N:7,6,9,5,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:18N2N2NC3C3CCC3C3HHHHHHHHH/rB:;;s1;s2s4;s4;s5;s1s3;s2s8;s6;s6;s6;s7;s7;s7;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;; 2.9242240 1.3651453 0.9417177 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= 2628 NPrTT= 13419 LenC2= 2553 LenP2D= 9372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.15D-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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -397.612224092453 -397.664286003030 -0.052061910577 -397.763581150987 -0.099295147957 -397.764676973595 -0.001095822608 -397.770145803209 -0.005468829614 -397.770810614407 -0.000664811198 -397.770836016622 -0.000025402215 -397.770838394790 -0.000002378168 -397.770838952141 -0.000000557351 -397.770841235076 -0.000002282935 -397.770841291820 -0.000000056743 -397.770841287747 0.000000004072 -397.770841323710 -0.000000035963 -397.770841326966 -0.000000003256 -397.770841327087 -0.000000000121 -397.770841327092 -0.000000000005 -397.770841327100 -0.000000000008 -397.770841327 17 3.958657288083e+02 -1.782004608625e+03 5.603125887099e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18334084. IVT= 55054 IEndB= 55054 NGot= 939524096 MDV= 922143602 LenX= 922143602 LenY= 922131497 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18329692. 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.34D-15 1.75D-09 XBig12= 2.85D+02 1.01D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.34D-15 1.75D-09 XBig12= 7.54D+01 2.09D+00. 54 vectors produced by pass 2 Test12= 4.34D-15 1.75D-09 XBig12= 2.83D-01 8.15D-02. 54 vectors produced by pass 3 Test12= 4.34D-15 1.75D-09 XBig12= 8.77D-05 1.22D-03. 32 vectors produced by pass 4 Test12= 4.34D-15 1.75D-09 XBig12= 9.64D-09 1.48D-05. 3 vectors produced by pass 5 Test12= 4.34D-15 1.75D-09 XBig12= 1.08D-12 1.29D-07. 1 vectors produced by pass 6 Test12= 4.34D-15 1.75D-09 XBig12= 3.13D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 252 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.258 2.499 87.507 0.010 -0.014 45.112 243.050 5.175 175.794 0.038 -0.078 69.577 (Enter /mnt/data/applications/G09/g09/l716.exe) PT394.400S Mon Dec 4 08:28:07 2017 -14.01523 -14.00003 -13.99622 -9.97986 -9.94484 -9.93197 -9.92941 -9.89008 -9.88591 -0.89980 -0.84353 -0.80713 -0.71476 -0.65489 -0.62627 -0.56735 -0.55718 -0.49598 -0.47079 -0.43623 -0.42154 -0.39860 -0.37128 -0.35598 -0.35540 -0.34537 -0.33954 -0.32876 -0.29030 -0.25712 -0.23124 -0.18917 -0.18527 -0.06375 -0.02943 0.05935 0.08634 0.09238 0.10983 0.11871 0.12501 0.13455 0.15246 0.15582 0.17556 0.18715 0.20178 0.21122 0.22109 0.22592 0.23166 0.25285 0.28382 0.28961 0.30129 0.30339 0.32986 0.34275 0.35499 0.37124 0.38174 0.38909 0.40631 0.41040 0.41310 0.42105 0.44357 0.46198 0.47828 0.52621 0.52741 0.56771 0.57278 0.58755 0.62091 0.66692 0.70547 0.71910 0.74068 0.77534 0.81944 0.85081 0.86071 0.92563 0.93078 0.96067 0.99298 1.00675 1.06340 1.08761 1.11943 1.14424 1.16816 1.18778 1.24402 1.33222 1.34457 1.44061 1.54088 22.34457 22.40225 22.61659 22.62189 22.62766 22.68710 31.46715 31.51276 31.57711 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N C C C C C C H H H H H H H H H -0.061494 -0.018174 -0.636480 0.123608 0.118210 -0.769332 -0.764284 0.174598 -0.427669 0.225889 0.225589 0.250562 0.251326 0.221243 0.221072 0.228268 0.323309 0.313760 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N N C C C C C C -0.061494 -0.018174 0.000589 0.123608 0.118210 -0.067292 -0.070643 0.174598 -0.199401 0.00000 -5.80959610e-01 3.70541670e-01 5.11513752e-03 1.25258171e+02 2.49894891e+00 8.75070309e+01 9.56566606e-03 -1.41736249e-02 4.51120706e+01 -13.1395 -8.1276 -0.0008 -0.0008 -0.0005 13.6173 78.7503 98.2225 136.0885 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 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 78.7466 98.2132 136.0771 217.4844 275.7605 297.9778 323.5905 372.3576 458.0616 459.9759 486.5803 488.6222 562.6525 609.2420 696.4043 753.7307 757.0577 866.3671 935.1488 949.5566 996.9703 1025.4293 1053.1454 1067.0829 1150.9448 1262.2655 1279.6527 1338.2180 1374.0382 1392.6092 1397.1468 1439.5958 1459.8516 1460.7245 1473.2747 1476.6881 1517.0948 1557.3589 1615.0652 2972.3030 2979.5898 3043.8962 3054.9749 3110.5706 3116.2462 3117.6131 3556.8262 3712.2771 1.1017 2.5532 1.0879 3.1907 2.4886 2.6801 3.0445 1.2516 2.4306 2.7482 1.5299 5.0358 5.4604 3.2731 7.3672 4.4757 3.5430 1.5897 2.5287 1.8451 1.6162 1.4103 1.6452 2.0056 3.0103 3.5952 3.9292 2.1328 2.1419 1.8785 1.2413 1.7012 1.2643 1.0504 1.0457 1.6512 4.5971 3.8578 1.3872 1.0385 1.0383 1.0972 1.0968 1.0973 1.0982 1.0919 1.0447 1.1045 0.0040 0.0145 0.0119 0.0889 0.1115 0.1402 0.1878 0.1022 0.3005 0.3426 0.2134 0.7084 1.0185 0.7158 2.1051 1.4981 1.1964 0.7030 1.3029 0.9802 0.9465 0.8737 1.0751 1.3455 2.3495 3.3750 3.7909 2.2504 2.3826 2.1465 1.4276 2.0773 1.5876 1.3205 1.3373 2.1214 6.2338 5.5127 2.1320 5.4054 5.4311 5.9893 6.0311 6.2555 6.2832 6.2530 7.7871 8.9683 0.0012 3.8080 0.7723 10.1934 0.6334 8.0043 2.6683 211.9468 5.3091 1.0610 108.8596 1.5304 1.2880 5.4408 1.4333 0.0436 0.1451 22.2101 25.9206 1.3323 3.3239 10.1693 0.0797 7.2291 15.2074 1.6731 18.5229 16.2172 30.8691 43.0870 25.8428 32.0729 14.8910 0.9264 34.3587 99.5784 28.3900 85.3774 305.0725 38.5537 16.6721 32.7539 13.1017 12.7072 10.8746 32.1280 80.4499 35.4651 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.03 -0.33 0.22 0.30 0.32 -0.22 0.31 0.00 0.00 -0.36 0.00 0.00 0.24 -0.11 -0.27 -0.25 0.11 0.27 -0.25 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 0.19 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.20 0.00 0.00 0.00 0.00 0.00 -0.16 -0.23 0.22 0.08 0.22 -0.22 0.08 0.00 0.00 -0.45 0.00 0.00 0.26 0.12 -0.04 0.26 -0.12 0.04 0.26 0.00 0.00 -0.30 0.00 0.00 0.28 0.00 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