Gaussian 09 GINC-KIMIK2074 CBGUSER 000257737 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 156.1044 0 1 AuxInfo=1/0/N:11,12,10,7,9,8,6,5,2,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2/rA:18N2N2N2N2NNC3C3C3C3C3C3HHHHHH/rB:;;;;;s1;s2s3s7;s4s5s7;s1s6;s2s10;s3s4;s11;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20860.inp" -scrdir="/scratch/" chk=000257737.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 000257737 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 0 0 0 0 0 0 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 R19 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 10 11 12 7 10 8 11 8 12 9 12 9 15 16 10 17 18 8 9 11 13 14 1.3831 1.3436 1.403 1.3174 1.3861 1.3436 1.3648 1.3807 1.3704 1.0087 1.0087 1.4092 1.0112 1.0157 1.4307 1.4612 1.4661 1.0991 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 9 9 9 15 10 10 17 1 1 8 2 2 3 4 4 5 1 1 6 2 2 10 3 3 4 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 10 11 12 12 15 16 16 17 18 18 8 9 9 3 7 7 5 7 7 6 11 11 10 13 13 4 14 14 116.4977 117.6981 116.5852 117.8247 120.371 120.5291 118.7592 115.9147 115.4373 112.3887 122.5719 120.7328 116.6947 118.4377 119.5954 121.9669 118.2329 120.213 121.5493 118.8557 121.319 119.6271 122.2987 117.8614 119.8367 126.7141 117.7976 115.4883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 11 11 8 8 12 12 8 8 12 12 9 9 15 15 16 16 17 17 18 18 1 1 9 9 1 1 8 8 1 1 6 6 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 7 7 10 10 8 8 11 11 8 8 12 12 9 9 12 12 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 8 9 6 11 3 7 10 13 2 7 4 14 5 7 3 14 4 7 4 7 1 11 1 11 2 3 2 3 4 5 4 5 2 13 2 13 1.3801 -178.9146 173.2568 -1.6084 179.5748 -0.492 0.2579 -179.0895 -179.7992 0.2693 -0.0655 179.8315 -178.7878 0.4306 -0.29 179.811 -3.2896 177.5031 -176.5052 4.2875 145.8699 -39.1763 11.4399 -173.6062 -0.3367 179.5941 179.9468 -0.1224 -179.9624 -0.7706 -0.2404 178.9515 0.8506 -179.8146 -173.9756 5.3592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 108 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= 3570 NPrTT= 18798 LenC2= 3375 LenP2D= 12219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.22D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00821 0.01456 0.01541 0.01571 0.01628 0.01664 0.01776 0.01891 0.01905 0.01950 0.02061 0.02084 0.02176 0.02397 0.05259 0.14297 0.15928 0.15999 0.16002 0.16010 0.16389 0.23058 0.23676 0.24534 0.24992 0.25000 0.25018 0.25200 0.26004 0.33462 0.33795 0.34668 0.36791 0.38472 0.42727 0.44267 0.45225 0.45830 0.46240 0.46458 0.47178 0.47820 0.49951 0.51031 0.52647 0.53993 0.55726 0.64514 RFO step: Lambda=-3.39637082D-06. 1 2 3 0.00193149 0.00000688 0.00000000 0.00005223 0.00005194 0.00005194 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.60564 2.56323 2.63494 2.52687 2.61999 2.55221 2.56913 2.60812 2.58368 1.92200 1.92608 2.60637 1.91934 1.92293 2.71105 2.74782 2.74840 2.07531 2.06877 2.02680 2.04331 2.00954 2.03656 2.08571 2.06568 2.13179 2.12044 2.07485 2.08787 2.15773 2.08778 2.03767 2.06839 2.08107 2.13372 2.09730 2.10982 2.07606 2.06941 2.10515 2.10863 2.15230 2.03820 2.09267 2.23906 2.03371 2.01039 0.00013 3.14131 3.14083 -0.00013 -3.13963 0.00143 -0.00149 -3.13861 -3.14072 0.00143 -0.00222 -3.13643 3.13985 -0.00161 0.00235 3.13665 0.00271 -3.13902 3.13934 -0.00238 -3.13787 0.00309 -0.00263 3.13832 -0.00080 3.14024 3.14120 -0.00095 -3.14016 0.00157 0.00104 -3.14042 0.00087 3.13785 -3.14008 -0.00310 0.00021 -0.00057 -0.00003 -0.00025 -0.00031 -0.00013 -0.00007 0.00010 -0.00021 0.00026 0.00008 -0.00029 0.00022 0.00015 0.00004 -0.00023 0.00021 -0.00002 -0.00016 -0.00005 0.00001 -0.00009 -0.00015 -0.00006 0.00020 -0.00015 -0.00001 -0.00005 0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00007 -0.00002 0.00004 -0.00002 0.00014 0.00010 -0.00024 0.00000 0.00011 -0.00011 0.00012 0.00000 -0.00012 0.00000 0.00003 0.00008 0.00003 -0.00004 -0.00001 0.00004 -0.00011 -0.00004 -0.00007 0.00016 -0.00025 0.00007 0.00006 -0.00016 0.00024 -0.00004 -0.00004 0.00001 0.00001 -0.00006 -0.00001 0.00002 0.00006 -0.00001 0.00002 -0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00006 0.00010 -0.00010 0.00005 -0.00001 0.00021 -0.00003 0.00050 0.00002 0.00037 0.00010 -0.00010 0.00002 0.00009 0.00015 -0.00042 -0.00010 0.00000 0.00010 -0.00002 -0.00025 -0.00003 -0.00007 -0.00005 -0.00029 -0.00020 -0.00019 -0.00010 -0.00082 0.00091 -0.00003 -0.00069 -0.00006 0.00008 -0.00020 0.00012 -0.00006 0.00009 -0.00004 0.00023 0.00003 -0.00026 -0.00015 -0.00008 0.00022 0.00024 -0.00039 0.00013 0.00027 -0.00043 0.00012 0.00034 0.00028 -0.00051 0.00023 -0.00012 -0.00013 0.00070 -0.00023 -0.00026 -0.00025 0.00100 -0.00155 0.00006 0.00025 -0.00101 0.00151 0.00030 0.00012 -0.00054 -0.00073 -0.00555 -0.00628 0.00371 0.00297 -0.00041 -0.00043 -0.00035 -0.00037 0.00042 0.00061 0.00036 0.00055 -0.00079 0.00018 -0.00004 0.00093 0.00046 -0.00144 0.00011 -0.00121 -0.00059 -0.00069 -0.00016 0.00033 -0.00042 0.00040 -0.00012 0.00021 0.00064 0.00040 -0.00003 -0.00053 0.00087 0.00000 -0.00030 -0.00013 0.00049 0.00008 -0.00017 -0.00015 0.00253 -0.00236 -0.00033 0.00041 -0.00009 -0.00011 0.00029 -0.00018 0.00007 -0.00024 0.00017 -0.00051 0.00015 0.00036 0.00080 0.00052 -0.00132 -0.00052 0.00134 -0.00079 -0.00005 0.00087 -0.00078 0.00054 0.00146 0.00448 0.00036 -0.00325 -0.00084 0.00178 -0.00536 0.00028 -0.00221 0.00307 -0.00465 0.00196 0.00148 -0.00276 0.00488 -0.00238 -0.00191 0.00169 0.00216 -0.00020 0.00394 -0.00348 0.00066 -0.00032 0.00219 -0.00122 0.00129 -0.00176 -0.00223 -0.00090 -0.00137 -0.00160 0.00575 -0.00582 0.00153 0.00045 -0.00122 0.00008 -0.00071 -0.00057 -0.00033 -0.00006 0.00023 -0.00040 0.00049 0.00003 -0.00021 0.00055 0.00041 0.00007 -0.00055 0.00062 -0.00004 -0.00037 -0.00018 0.00019 -0.00012 -0.00036 -0.00025 0.00171 -0.00145 -0.00009 -0.00001 0.00012 -0.00003 0.00009 -0.00006 0.00001 -0.00014 0.00013 -0.00029 0.00018 0.00010 0.00065 0.00044 -0.00110 -0.00028 0.00095 -0.00066 0.00023 0.00044 -0.00065 0.00088 0.00174 0.00397 0.00058 -0.00337 -0.00097 0.00248 -0.00559 0.00002 -0.00245 0.00407 -0.00620 0.00202 0.00173 -0.00377 0.00639 -0.00208 -0.00180 0.00114 0.00143 -0.00574 -0.00235 0.00023 0.00363 -0.00073 0.00176 -0.00157 0.00092 -0.00134 -0.00163 -0.00054 -0.00082 -0.00239 0.00592 -0.00586 0.00246 2.60610 2.56201 2.63502 2.52615 2.61942 2.55189 2.56908 2.60835 2.58328 1.92248 1.92611 2.60616 1.91989 1.92334 2.71112 2.74727 2.74902 2.07527 2.06840 2.02662 2.04351 2.00942 2.03620 2.08546 2.06739 2.13034 2.12035 2.07484 2.08800 2.15770 2.08788 2.03761 2.06840 2.08093 2.13385 2.09701 2.11001 2.07617 2.07006 2.10559 2.10754 2.15202 2.03915 2.09201 2.23928 2.03416 2.00974 0.00101 -3.14014 -3.13838 0.00045 3.14018 0.00045 0.00099 3.13898 -3.14070 -0.00103 0.00185 3.14055 -3.14132 0.00012 -0.00141 -3.14015 0.00063 -3.14081 3.14049 -0.00095 3.13957 0.00074 -0.00240 -3.14123 -0.00153 -3.14119 3.13963 -0.00003 -3.14150 -0.00006 0.00051 -3.14124 -0.00153 -3.13941 3.13725 -0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000570 0.000133 0.007719 0.001933 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.107201e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 10 11 12 7 10 8 11 8 12 9 12 9 15 16 10 17 18 8 9 11 13 14 1.3788 1.3564 1.3944 1.3372 1.3864 1.3506 1.3595 1.3802 1.3672 1.0171 1.0192 1.3792 1.0157 1.0176 1.4346 1.4541 1.4544 1.0982 1.0947 -DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-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 = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 7 8 8 9 9 9 15 10 10 17 1 1 8 2 2 3 4 4 5 1 1 6 2 2 10 3 3 4 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 10 11 12 12 15 16 16 17 18 18 8 9 9 3 7 7 5 7 7 6 11 11 10 13 13 4 14 14 116.1271 117.0733 115.1382 116.6862 119.5023 118.3547 122.1423 121.4923 118.8803 119.6264 123.6289 119.6212 116.7499 118.5102 119.2367 122.2531 120.1663 120.884 118.9497 118.5683 120.616 120.8157 123.318 116.7805 119.9011 128.2885 116.5233 115.1871 -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 = -0.0001|-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 = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 10 10 7 7 11 11 8 8 12 12 8 8 12 12 9 9 15 15 16 16 17 17 18 18 1 1 9 9 1 1 8 8 1 1 6 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 7 7 10 10 8 8 11 11 8 8 12 12 9 9 12 12 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 8 9 6 11 3 7 10 13 2 7 4 14 5 7 3 14 4 7 4 7 1 11 1 11 2 3 2 3 4 5 4 5 2 13 2 0.0077 -180.0162 -180.0439 -0.0076 180.1125 0.0817 -0.0855 180.171 -179.9499 0.0819 -0.1272 180.2958 -180.1 -0.0923 0.1348 -180.2834 0.155 -179.8525 179.8712 -0.1364 180.2135 0.1771 -0.151 -180.1874 -0.0458 -180.0777 179.9775 -0.0544 -179.9179 0.0897 0.0598 -179.9326 0.0497 -180.2145 180.0868 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.1044 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125 126 127 128 129 130 131 132 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15967 0.83041 0.87779 0.74491 0.92094 1.14791 0.87991 -0.12369 0.30834 0.29691 1.15982 0.83021 0.89840 0.74637 0.93397 1.18096 0.79240 -0.15798 0.27992 0.26048 1.15977 0.83028 0.89243 0.73663 0.91224 1.15547 0.85724 -0.12840 0.28081 0.28647 1.15973 0.83038 0.88483 0.73224 1.07986 0.97712 0.87820 0.20429 -0.00405 0.30975 1.15905 0.83134 0.82295 0.72984 1.01399 0.96206 1.18523 0.19206 0.18201 0.52005 1.15921 0.83113 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0 0 0 0 0 156.1044 AuxInfo=1/0/N:11,12,10,7,9,8,6,5,2,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2/rA:18N2N2N2N2NNC3C3C3C3C3C3HHHHHH/rB:;;;;;s1;s2s3s7;s4s5s7;s1s6;s2s10;s3s4;s11;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.880096 0.000000 3.744035 2.389958 0.000000 3.691009 4.194337 2.457402 0.000000 2.797393 4.868506 4.199005 2.363418 0.000000 2.351884 3.698940 5.535890 6.009560 5.003258 0.000000 1.378848 2.440577 2.470483 2.447882 2.430695 3.588847 0.000000 2.480001 1.394353 1.386437 2.799987 3.710030 4.149463 1.434627 0.000000 2.448986 3.741635 2.831796 1.359527 1.367227 4.800279 1.454084 2.459752 0.000000 1.356403 2.457579 4.157093 4.769129 4.152051 1.379232 2.321260 2.770770 3.663588 0.000000 2.442220 1.337160 3.592165 4.950019 5.006777 2.464291 2.704326 2.330101 4.156347 1.454390 0.000000 4.104287 3.589798 1.350574 1.380155 3.597630 6.227296 2.725784 2.310222 2.332060 4.875400 4.640071 0.000000 3.426645 2.077826 4.464903 6.020323 6.081281 2.718363 3.802406 3.319827 5.254534 2.216696 1.098205 5.614631 0.000000 5.198631 4.467878 2.083993 2.095069 4.454113 7.308506 3.820351 3.300118 3.301305 5.948516 5.615125 1.094745 6.535387 0.000000 3.814425 5.765185 4.785702 2.567728 1.017076 5.998234 3.357082 4.523785 2.067209 5.169086 5.993479 3.934305 7.075887 4.604398 0.000000 2.404177 4.951793 4.764941 3.273870 1.019240 4.338998 2.582565 4.001546 2.057138 3.720914 4.812902 4.388491 5.827668 5.327905 1.782227 0.000000 3.283019 4.015072 6.110796 6.860703 5.996794 1.015670 4.414382 4.742098 5.709921 2.097003 2.682339 6.943107 2.506499 8.000879 6.998127 5.353023 0.000000 2.537168 4.522014 6.110356 6.199034 4.814296 1.017571 3.904412 4.743410 4.895919 2.072059 3.379655 6.625433 3.730652 7.719881 5.753343 3.998756 1.757515 0.000000 1.7538057 0.8321606 0.5643726 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= 130 130 130 130 130 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= 3570 NPrTT= 18798 LenC2= 3379 LenP2D= 12252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.15D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -559.900735395998 -559.948181948010 -0.047446552012 -560.009407221305 -0.061225273295 -560.006977424630 0.002429796674 -560.033834308324 -0.026856883693 -560.039875906479 -0.006041598155 -560.040138025641 -0.000262119163 -560.040164876971 -0.000026851330 -560.040169568098 -0.000004691127 -560.040178370336 -0.000008802238 -560.040178217490 0.000000152847 -560.040178540272 -0.000000322782 -560.040178554179 -0.000000013908 -560.040178564256 -0.000000010077 -560.040178565124 -0.000000000868 -560.040178565144 -0.000000000020 -560.040178565136 0.000000000008 -560.040178565 17 5.576093982890e+02 -2.611911373200e+03 8.410972379769e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68624305e+00 2.05505462e+00 3.21824352e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.005471350 0.004311885 -0.002498036 -0.018680369 -0.008250294 0.000831461 0.005354928 -0.009484349 0.000009982 -0.001850267 0.001576761 0.000100940 0.005736962 -0.005777376 -0.001671135 -0.014773424 -0.004596379 0.011712468 -0.001571472 0.005770626 0.000573668 -0.003805896 -0.003780406 0.000460946 -0.003945288 -0.004357363 0.001451984 0.014202769 -0.001175431 -0.006363576 0.012156849 0.015590674 -0.000014953 -0.000944946 0.006858813 -0.000513431 -0.000664874 0.000443881 0.000004843 0.006587099 0.002589838 0.000093268 -0.009660404 -0.000220865 0.000272839 0.010173668 0.001189871 0.000707698 0.010754364 -0.008535082 -0.001160961 -0.003598351 0.007845197 -0.003998005 0.018680369 0.006606704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -560.046478112715 -560.046581640194 -0.000103527480 -560.046576966609 0.000004673585 -560.046583273394 -0.000006306785 -560.046583499069 -0.000000225674 -560.046583555979 -0.000000056910 -560.046583561348 -0.000000005369 -560.046583561702 -0.000000000355 -560.046583561753 -0.000000000051 -560.046583561765 -0.000000000011 -560.046583561750 0.000000000015 -560.046583562 11 5.575979962711e+02 -2.615280640316e+03 8.428488455571e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 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 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 -14.042160 -14.027879 -14.024850 -14.024270 -13.999307 -13.993022 -10.008834 -9.996795 -9.975536 -9.963767 -9.963581 -9.958118 -0.935362 -0.904500 -0.877310 -0.853849 -0.830122 -0.792065 -0.710961 -0.640847 -0.621172 -0.583235 -0.543634 -0.527502 -0.513130 -0.482894 -0.471735 -0.449560 -0.426392 -0.418900 -0.414251 -0.374356 -0.373369 -0.340563 -0.298217 -0.285176 -0.268993 -0.245156 -0.234934 -0.222529 -0.198308 -0.190605 -0.107588 -0.063754 -0.031713 0.020736 0.037595 0.063724 0.085487 0.108927 0.111339 0.123206 0.133786 0.156615 0.164636 0.181710 0.193387 0.198874 0.229496 0.234842 0.242676 0.246503 0.272138 0.273875 0.280023 0.302884 0.315549 0.320585 0.337937 0.347403 0.350256 0.352142 0.365966 0.370171 0.374537 0.401723 0.420883 0.425660 0.436089 0.438156 0.455882 0.479345 0.489292 0.510906 0.511856 0.540027 0.585266 0.588215 0.590818 0.614645 0.634559 0.654145 0.666596 0.677310 0.682250 0.707471 0.738415 0.751358 0.761942 0.780150 0.823185 0.840016 0.891427 0.899457 0.911269 0.959658 0.968858 1.000445 1.043861 1.062422 1.091330 1.143817 1.166973 1.225373 1.318726 1.352475 1.381605 1.454673 1.505074 1.544164 22.311806 22.389448 22.483183 22.564883 22.580109 22.665890 31.443294 31.452374 31.486004 31.527743 31.548988 31.568490 22.046112 22.045696 22.045886 22.045673 22.046013 22.045561 15.957291 15.955739 15.954679 15.954797 15.953017 15.956074 1.781113 1.860119 1.974416 1.935082 2.084687 2.126222 1.868483 1.713740 1.771019 1.782034 1.606497 1.458945 1.504876 1.660969 1.549219 1.700038 1.618056 1.096472 1.532596 1.550416 1.229095 1.372774 1.422927 1.501204 1.886130 1.980170 1.662201 1.950323 1.712592 1.900043 1.820188 1.728620 1.940272 2.049279 1.360233 1.472326 1.254770 1.323021 2.337293 1.517186 1.704219 1.635200 1.972465 1.963260 1.417085 2.167686 1.368302 1.136951 1.285200 1.791221 1.949704 1.287314 1.684513 1.646026 1.362881 1.314238 2.226720 2.340814 2.254691 1.369032 1.473253 1.857098 2.506499 2.326135 2.773379 2.252937 2.555336 1.630468 2.436067 2.574914 1.999863 3.047489 1.897064 2.789961 2.072568 3.759249 2.049829 2.813069 2.321885 2.058790 2.013964 2.120697 2.227805 2.005246 2.008590 2.497475 2.515283 2.473499 2.831766 2.777022 2.688533 2.613668 2.802826 3.063571 2.883934 2.464728 2.865527 2.670435 2.649326 2.537300 2.817681 2.775571 3.536708 3.726867 3.692224 3.953956 4.033267 4.169110 57.411377 57.414510 57.398768 57.398968 57.393412 57.388707 80.071786 80.071358 80.069197 80.071836 80.069384 80.068584 5.575979962711D+02 PT507S 2018-02-22T20:02:01.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N N N N C C C C C C H H H H H H -0.043105 0.075459 0.017066 -0.052348 -0.598574 -0.590140 -0.047431 -0.051291 0.141927 0.121525 -0.376521 -0.374076 0.245435 0.242980 0.334746 0.340275 0.303069 0.311003 0.00000 -13.99302 -10.00883 -9.99679 -9.97554 -9.96377 -9.96358 -9.95812 -0.93536 -0.90450 -0.87731 -0.85385 -0.83012 -0.79206 -0.71096 -0.64085 -0.62117 -0.58324 -0.54363 -0.52750 -0.51313 -0.48289 -0.47174 -0.44956 -0.42639 -0.41890 -0.41425 -0.37436 -0.37337 -0.34056 -0.29822 -0.28518 -0.26899 -0.24516 -0.23493 -0.22253 -0.19831 -0.19060 -0.10759 -0.06375 -0.03171 0.02074 0.03759 0.06372 0.08549 0.10893 0.11134 0.12321 0.13379 0.15662 0.16464 0.18171 0.19339 0.19887 0.22950 0.23484 0.24268 0.24650 0.27214 0.27387 0.28002 0.30288 0.31555 0.32058 0.33794 0.34740 0.35026 0.35214 0.36597 0.37017 0.37454 0.40172 0.42088 0.42566 0.43609 0.43816 0.45588 0.47935 0.48929 0.51091 0.51186 0.54003 0.58527 0.58822 0.59082 0.61465 0.63456 0.65414 0.66660 0.67731 0.68225 0.70747 0.73842 0.75136 0.76194 0.78015 0.82319 0.84002 0.89143 0.89946 0.91127 0.95966 0.96886 1.00045 1.04386 1.06242 1.09133 1.14382 1.16697 1.22537 1.31873 1.35247 1.38161 1.45467 1.50507 1.54416 22.31181 22.38945 22.48318 22.56488 22.58011 22.66589 31.44329 31.45237 31.48600 31.52774 31.54899 31.56849 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 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 -14.04216 -14.02788 -14.02485 -14.02427 -13.99931 -13.99302 -10.00883 -9.99679 -9.97554 -9.96377 -9.96358 -9.95812 -0.93536 -0.90450 -0.87731 -0.85385 -0.83012 -0.79206 -0.71096 -0.64085 -0.62117 -0.58324 -0.54363 -0.52750 -0.51313 -0.48289 -0.47174 -0.44956 -0.42639 -0.41890 -0.41425 -0.37436 -0.37337 -0.34056 -0.29822 -0.28518 -0.26899 -0.24516 -0.23493 -0.22253 -0.19831 -0.19060 -0.10759 -0.06375 -0.03171 0.02074 0.03759 0.06372 0.08549 0.10893 0.11134 0.12321 0.13379 0.15662 0.16464 0.18171 0.19339 0.19887 0.22950 0.23484 0.24268 0.24650 0.27214 0.27387 0.28002 0.30288 0.31555 0.32058 0.33794 0.34740 0.35026 0.35214 0.36597 0.37017 0.37454 0.40172 0.42088 0.42566 0.43609 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5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15967 0.83041 0.87645 0.75034 0.91698 1.14036 0.88988 -0.10975 0.31181 0.30302 1.15985 0.83019 0.89993 0.75600 0.92987 1.17581 0.79012 -0.14962 0.27931 0.26091 1.15982 0.83023 0.89549 0.74653 0.91072 1.14350 0.85901 -0.12088 0.27576 0.28746 1.15973 0.83037 0.88586 0.73216 1.08008 0.97323 0.88188 0.20047 -0.00894 0.30822 1.15906 0.83134 0.82198 0.73750 1.01121 0.96146 1.18244 0.19655 0.18397 0.51863 1.15904 0.83136 0.81696 0.74843 0.96279 0.98703 1.20690 0.16428 0.21194 0.54064 1.17428 0.81404 0.76228 0.35851 0.87741 0.91610 0.81893 -0.03350 0.10346 0.23411 1.17432 0.81414 0.77050 0.31697 0.87684 0.89257 0.81122 -0.08991 0.26571 0.22147 1.17441 0.81405 0.77879 0.26362 0.91687 0.86206 0.77000 0.13350 -0.03231 0.18315 1.17441 0.81425 0.77764 0.28075 0.85257 0.91207 0.78455 -0.08615 0.13768 0.18699 1.17438 0.81422 0.76984 0.47670 0.92565 0.89553 0.77661 0.15530 0.17353 0.22356 1.17447 0.81423 0.78197 0.48182 0.94798 0.86218 0.74552 0.17283 0.18806 0.21386 0.51369 0.25081 0.51539 0.23964 0.48695 0.17980 0.48285 0.17108 0.49191 0.18278 0.48744 0.18535 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N N N N C C C C C C H H H H H H -0.069179 0.067640 0.012380 -0.043064 -0.604138 -0.629372 -0.025615 -0.053832 0.135851 0.165241 -0.385315 -0.382917 0.235507 0.244966 0.333257 0.346070 0.325313 0.327208 0.00000 2.03036910e+00 2.06866336e+00 -8.31400985e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1607 5.2580 -0.0211 7.3675 -51.0724 -68.9787 -71.6403 -0.6239 0.3905 -0.0748 12.8247 -5.0816 -7.7431 -0.6239 0.3905 -0.0748 95.8525 70.0178 -0.0770 -2.4615 5.3459 1.8647 -3.2023 -4.7601 -2.0189 0.1529 -1250.6658 -746.1491 -73.1649 68.0147 -9.6497 -45.9089 5.9249 -17.9980 9.6097 -315.0666 -305.9070 -156.5119 1.5321 -2.5357 -1.0877 0 -560.0465836 2.089E-9 2.583E-4 9.5348607,-3.778032,-5.7568287,-0.463857,0.2903601,-0.0556297 C01 [X(C6H6N6)] 2.0303691 2.0686634 -0.008314 @ 0.000647083 -0.000191941 -0.000009653 0.000179741 0.000201027 0.000092386 0.000155431 0.000092365 -0.000212588 -0.000129278 0.000191512 -0.000198425 0.000302397 -0.000584380 0.000133189 -0.000300437 -0.000283779 -0.000054026 -0.000311416 0.000052179 0.000041507 -0.000334544 -0.000160009 0.000055063 0.000068862 -0.000035115 -0.000074530 -0.000371113 0.000804088 -0.000044776 -0.000148141 -0.000475113 -0.000315632 0.000179335 -0.000218606 0.000694525 0.000044190 0.000104587 0.000143612 0.000125380 0.000113954 -0.000259782 -0.000206030 0.000167854 -0.000054395 -0.000015018 0.000195979 -0.000023693 0.000169479 -0.000134210 0.000048683 -0.000055922 0.000159610 0.000038536 156.1044 AuxInfo=1/0/N:11,12,10,7,9,8,6,5,2,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2/rA:18N2N2N2N2NNC3C3C3C3C3C3HHHHHH/rB:;;;;;s1;s2s3s7;s4s5s7;s1s6;s2s10;s3s4;s11;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000257737 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H6N6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.1044 0 1 AuxInfo=1/0/N:11,12,10,7,9,8,6,5,2,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2/rA:18N2N2N2N2NNC3C3C3C3C3C3HHHHHH/rB:;;;;;s1;s2s3s7;s4s5s7;s1s6;s2s10;s3s4;s11;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21294.inp" -scrdir="/scratch/" chk=000257737-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 000257737 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 0 0 0 0 0 0 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| 0.000799 0.000257 0.006723 0.001898 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.012173e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 654.7872387716 132 312 132 42 42 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 0 156.1044 AuxInfo=1/0/N:11,12,10,7,9,8,6,5,2,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2/rA:18N2N2N2N2NNC3C3C3C3C3C3HHHHHH/rB:;;;;;s1;s2s3s7;s4s5s7;s1s6;s2s10;s3s4;s11;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.880095 0.000000 3.744035 2.389957 0.000000 3.691008 4.194336 2.457402 0.000000 2.797392 4.868505 4.199006 2.363418 0.000000 2.351884 3.698940 5.535890 6.009559 5.003258 0.000000 1.378847 2.440577 2.470483 2.447881 2.430694 3.588848 0.000000 2.480000 1.394352 1.386437 2.799987 3.710030 4.149463 1.434627 0.000000 2.448985 3.741634 2.831796 1.359527 1.367227 4.800279 1.454083 2.459752 0.000000 1.356403 2.457579 4.157094 4.769129 4.152051 1.379232 2.321261 2.770770 3.663587 0.000000 2.442219 1.337160 3.592165 4.950018 5.006777 2.464291 2.704326 2.330101 4.156347 1.454390 0.000000 4.104286 3.589797 1.350574 1.380155 3.597630 6.227296 2.725784 2.310222 2.332060 4.875400 4.640071 0.000000 3.426645 2.077827 4.464904 6.020323 6.081281 2.718362 3.802407 3.319828 5.254534 2.216696 1.098205 5.614632 0.000000 5.198630 4.467877 2.083993 2.095069 4.454113 7.308506 3.820350 3.300117 3.301305 5.948516 5.615125 1.094745 6.535387 0.000000 3.814424 5.765184 4.785703 2.567728 1.017076 5.998234 3.357082 4.523785 2.067209 5.169086 5.993479 3.934305 7.075888 4.604398 0.000000 2.404177 4.951793 4.764941 3.273870 1.019240 4.338998 2.582565 4.001545 2.057137 3.720914 4.812902 4.388491 5.827668 5.327905 1.782227 0.000000 3.283019 4.015071 6.110795 6.860702 5.996794 1.015670 4.414382 4.742097 5.709921 2.097003 2.682338 6.943107 2.506498 8.000878 6.998127 5.353023 0.000000 2.537168 4.522013 6.110356 6.199034 4.814296 1.017571 3.904412 4.743410 4.895918 2.072058 3.379655 6.625433 3.730651 7.719881 5.753343 3.998756 1.757515 0.000000 C6H6N6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.1044 AuxInfo=1/0/N:11,12,10,7,9,8,6,5,2,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2/rA:18N2N2N2N2NNC3C3C3C3C3C3HHHHHH/rB:;;;;;s1;s2s3s7;s4s5s7;s1s6;s2s10;s3s4;s11;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 1.7538057 0.8321607 0.5643726 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= 3570 NPrTT= 18798 LenC2= 3379 LenP2D= 12252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.15D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -559.913823668028 -559.959605678555 -0.045782010528 -560.017644604537 -0.058038925982 -560.010630400252 0.007014204285 -560.040425211081 -0.029794810829 -560.046196703069 -0.005771491988 -560.046514525572 -0.000317822504 -560.046543705579 -0.000029180007 -560.046548655093 -0.000004949513 -560.046580634219 -0.000031979127 -560.046580492824 0.000000141395 -560.046580783231 -0.000000290407 -560.046580803898 -0.000000020667 -560.046580816104 -0.000000012206 -560.046580817018 -0.000000000914 -560.046580817049 -0.000000000031 -560.046580817056 -0.000000000008 -560.046580817 17 5.575980156738e+02 -2.615280719532e+03 8.428488842692e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 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= 8778 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712822. 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= 8778 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= 6.63D-15 1.75D-09 XBig12= 5.44D+02 1.38D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.63D-15 1.75D-09 XBig12= 1.90D+02 2.80D+00. 54 vectors produced by pass 2 Test12= 6.63D-15 1.75D-09 XBig12= 1.22D+00 1.74D-01. 54 vectors produced by pass 3 Test12= 6.63D-15 1.75D-09 XBig12= 1.28D-03 4.50D-03. 46 vectors produced by pass 4 Test12= 6.63D-15 1.75D-09 XBig12= 2.21D-07 5.20D-05. 10 vectors produced by pass 5 Test12= 6.63D-15 1.75D-09 XBig12= 4.80D-11 8.51D-07. 2 vectors produced by pass 6 Test12= 6.63D-15 1.75D-09 XBig12= 7.67D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 274 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.340 -1.492 120.207 0.017 0.008 42.668 373.681 0.168 300.250 0.137 0.040 63.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT511.900S 2018-02-22T20:04:15.000+01:00 -14.04216 -14.02788 -14.02485 -14.02427 -13.99931 -13.99302 -10.00883 -9.99679 -9.97554 -9.96377 -9.96358 -9.95812 -0.93536 -0.90450 -0.87731 -0.85385 -0.83012 -0.79206 -0.71096 -0.64085 -0.62117 -0.58323 -0.54363 -0.52750 -0.51313 -0.48289 -0.47173 -0.44956 -0.42639 -0.41890 -0.41425 -0.37436 -0.37337 -0.34056 -0.29822 -0.28518 -0.26899 -0.24516 -0.23493 -0.22253 -0.19831 -0.19060 -0.10759 -0.06375 -0.03171 0.02074 0.03759 0.06372 0.08549 0.10893 0.11134 0.12321 0.13379 0.15662 0.16464 0.18171 0.19339 0.19887 0.22950 0.23485 0.24269 0.24650 0.27214 0.27388 0.28002 0.30289 0.31555 0.32058 0.33794 0.34740 0.35026 0.35214 0.36597 0.37017 0.37454 0.40173 0.42088 0.42566 0.43609 0.43815 0.45588 0.47935 0.48929 0.51091 0.51185 0.54003 0.58527 0.58822 0.59082 0.61465 0.63456 0.65415 0.66659 0.67731 0.68225 0.70748 0.73842 0.75136 0.76194 0.78015 0.82319 0.84002 0.89143 0.89946 0.91127 0.95966 0.96886 1.00045 1.04387 1.06242 1.09133 1.14382 1.16698 1.22537 1.31873 1.35247 1.38161 1.45468 1.50508 1.54416 22.31181 22.38945 22.48318 22.56488 22.58011 22.66589 31.44329 31.45237 31.48600 31.52774 31.54899 31.56849 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 N N N C C C C C C H H H H H H -0.069174 0.067636 0.012375 -0.043073 -0.604142 -0.629377 -0.025607 -0.053835 0.135864 0.165245 -0.385319 -0.382914 0.235510 0.244966 0.333255 0.346068 0.325313 0.327208 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N N N C C C C C C -0.069174 0.067636 0.012375 -0.043073 0.075182 0.023144 -0.025607 -0.053835 0.135864 0.165245 -0.149810 -0.137947 0.00000 -2.04009249e+00 2.05909564e+00 1.07498886e-03 1.69339977e+02 -1.49224020e+00 1.20206516e+02 1.66727985e-02 8.06293936e-03 4.26682730e+01 -12.1736 0.0003 0.0003 0.0005 0.2317 9.0222 86.7797 161.1366 199.6149 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 86.7790 161.1359 199.6147 224.6605 330.4632 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