Gaussian 09 GINC-KIMIK2026 CBGUSER 000255207 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 162.12709999999998 0 1 AuxInfo=1/0/N:7,8,5,11,12,4,10,13,6,9,3,1,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:28N2NN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;;s4;s1s4;s5;s6;s2s3;s9;s10;s11;s3s12;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29315.inp" -scrdir="/scratch/" chk=000255207.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 000255207 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 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 2 6 9 24 9 13 5 6 14 15 7 16 17 8 18 19 20 21 22 23 10 11 25 12 26 13 27 28 1.3821 1.3051 1.4273 1.0334 1.3759 1.3572 1.5365 1.5109 1.1126 1.1082 1.5258 1.1074 1.1093 1.4985 1.0958 1.0966 1.0963 1.1007 1.0991 1.0985 1.4143 1.3914 1.0892 1.4016 1.0904 1.402 1.0849 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 1 1 9 9 5 5 5 6 6 14 4 4 4 7 7 16 1 1 4 5 5 5 18 18 19 6 6 6 21 21 22 2 2 3 9 9 11 10 10 12 11 11 13 3 3 12 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 9 24 24 13 6 14 15 14 15 15 7 16 17 16 17 17 4 8 8 18 19 20 19 20 20 21 22 23 22 23 23 3 10 10 11 25 25 12 26 26 13 27 27 12 28 28 120.9604 114.9015 119.2583 114.7861 117.5323 110.9834 109.4802 110.6802 110.5621 109.4706 105.5304 111.4504 110.169 109.3549 109.9198 109.9361 105.8567 115.8173 126.7453 117.436 111.8416 111.6508 111.0769 107.4005 107.3932 107.2353 111.3532 111.7652 112.3893 107.7144 106.6263 106.682 113.6267 123.3859 122.8066 117.983 120.0711 121.9459 120.0572 119.9616 119.9811 118.6046 120.7899 120.6052 122.9996 115.5236 121.4747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 6 6 2 2 1 1 24 24 13 13 9 9 6 6 6 14 14 14 15 15 15 5 5 14 14 15 15 4 4 4 16 16 16 17 17 17 1 1 1 4 4 4 2 2 3 3 9 9 25 25 10 10 26 26 11 11 27 27 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 6 6 9 9 9 9 9 9 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 24 4 8 3 10 3 10 2 10 12 28 7 16 17 7 16 17 7 16 17 1 8 1 8 1 8 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 11 25 11 25 12 26 12 26 13 27 13 27 3 28 3 28 170.52 28.3484 176.1008 -4.3469 -154.5968 30.1739 -10.7076 174.0631 -173.6619 1.5988 -1.1338 179.3919 -178.6082 -56.312 59.6353 59.07 -178.6339 -62.6866 -56.8484 65.4477 -178.605 -106.7022 73.7021 14.989 -164.6068 130.8337 -48.7621 60.3947 -59.9855 -179.631 -62.0448 177.5749 57.9295 -178.1861 61.4336 -58.2118 59.5793 -60.9429 179.1382 -120.8749 118.6029 -1.3159 173.7352 -6.2027 -1.0635 178.9987 0.0237 -179.8733 179.9603 0.0633 0.4086 -179.7602 -179.6943 0.1369 0.1589 179.6027 -179.6726 -0.2288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5306 LenP2D= 17685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.86D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00283 0.00424 0.00628 0.00928 0.01158 0.01320 0.01567 0.01827 0.01947 0.02062 0.02074 0.02113 0.02141 0.02159 0.02579 0.03575 0.04014 0.04845 0.05414 0.05518 0.05573 0.05638 0.07128 0.07216 0.08249 0.09468 0.12141 0.12886 0.15603 0.15975 0.15999 0.16000 0.16000 0.16000 0.16002 0.16019 0.16124 0.16285 0.16468 0.21675 0.22008 0.22173 0.22245 0.22671 0.24712 0.24899 0.25086 0.25380 0.27164 0.28836 0.29912 0.32190 0.32567 0.32693 0.32750 0.32900 0.33002 0.33690 0.33831 0.33905 0.34069 0.34103 0.34177 0.34658 0.34805 0.34930 0.35567 0.39782 0.41951 0.42463 0.44207 0.44780 0.47595 0.49811 0.51007 0.53794 0.65106 RFO step: Lambda=-2.52501326D-07. 1 2 3 0.00197311 0.00000231 0.00000000 0.00000199 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.61569 2.49492 2.64091 1.94306 2.58686 2.57534 2.93882 2.86250 2.08846 2.09889 2.91698 2.09510 2.09203 2.87509 2.09100 2.09032 2.08867 2.09666 2.09654 2.08117 2.68972 2.65840 2.06285 2.68202 2.07050 2.66882 2.06691 2.07161 2.06671 2.10616 2.15840 2.01862 2.05114 1.97928 1.90813 1.89363 1.89226 1.91222 1.87563 1.95621 1.91690 1.89746 1.91063 1.92021 1.85992 2.03808 2.16382 2.08126 1.93810 1.93698 1.94300 1.87878 1.88260 1.88176 1.95413 1.94552 1.93500 1.87152 1.87609 1.87792 1.98898 2.13922 2.15498 2.05254 2.08663 2.14401 2.09365 2.08970 2.09984 2.05854 2.12162 2.10303 2.15552 2.01608 2.11159 3.12654 -0.01718 3.12746 -0.00671 3.14152 -0.00038 0.00189 -3.14001 3.14079 -0.00049 0.00033 -3.14150 -3.09936 -0.97149 1.05734 1.07009 -3.08523 -1.05640 -0.97052 1.15734 -3.09701 -1.94379 1.19075 0.17885 -2.96980 2.22096 -0.92769 1.05891 -1.03021 -3.12633 -1.07254 3.12154 1.02542 -3.11086 1.08322 -1.01290 1.08458 -1.01192 -3.10354 -2.04942 2.13727 0.04565 -3.14098 0.00048 0.00027 -3.14145 0.00013 -3.14150 -3.14133 0.00023 -0.00028 3.14106 3.14135 -0.00050 0.00005 -3.14130 -3.14129 0.00055 0.00018 0.00014 -0.00006 -0.00003 0.00000 -0.00003 0.00009 -0.00005 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00005 -0.00002 -0.00001 0.00008 -0.00011 0.00000 -0.00002 0.00000 -0.00004 -0.00002 0.00000 -0.00001 -0.00002 -0.00005 0.00008 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00002 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00009 0.00004 0.00005 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00006 0.00002 -0.00002 0.00003 0.00005 -0.00001 0.00004 0.00000 -0.00005 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00011 0.00023 -0.00012 -0.00014 0.00001 -0.00004 0.00015 -0.00016 -0.00001 -0.00006 -0.00001 -0.00003 -0.00002 0.00001 -0.00004 -0.00005 -0.00007 -0.00009 -0.00001 -0.00006 0.00024 -0.00016 -0.00004 -0.00007 -0.00001 -0.00010 -0.00003 -0.00001 0.00000 -0.00014 -0.00021 0.00034 0.00004 -0.00015 -0.00004 -0.00015 0.00004 0.00006 0.00026 -0.00018 -0.00005 0.00007 -0.00001 0.00000 0.00019 -0.00026 0.00011 0.00015 -0.00005 -0.00002 -0.00015 0.00003 0.00009 0.00011 -0.00051 0.00021 -0.00016 0.00011 0.00049 -0.00011 0.00001 0.00014 -0.00015 0.00005 -0.00003 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00004 -0.00006 0.00003 0.00001 -0.00003 -0.00026 0.00005 -0.00117 -0.00043 -0.00034 -0.00088 -0.00063 -0.00117 -0.00023 0.00032 0.00003 0.00028 0.00010 -0.00007 0.00017 0.00018 0.00001 0.00024 -0.00003 -0.00020 0.00004 -0.00060 -0.00131 -0.00072 -0.00143 -0.00036 -0.00106 -0.00025 -0.00024 -0.00027 -0.00006 -0.00005 -0.00008 -0.00028 -0.00027 -0.00030 0.00207 0.00214 0.00224 0.00283 0.00290 0.00300 0.00017 0.00020 -0.00042 -0.00039 0.00018 0.00009 0.00015 0.00006 0.00014 0.00002 0.00023 0.00011 -0.00025 -0.00051 -0.00014 -0.00040 0.00027 0.00004 -0.00011 0.00004 0.00001 0.00000 0.00023 -0.00002 -0.00004 -0.00001 0.00010 -0.00004 -0.00003 -0.00007 -0.00003 -0.00003 0.00000 -0.00005 -0.00006 0.00002 -0.00003 -0.00008 0.00005 0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00015 -0.00001 -0.00015 0.00016 0.00003 0.00006 -0.00008 -0.00020 -0.00002 0.00017 0.00007 -0.00009 -0.00002 -0.00007 0.00007 0.00002 0.00010 -0.00013 0.00002 0.00011 -0.00007 -0.00003 0.00007 0.00004 0.00000 0.00000 0.00001 0.00002 -0.00005 0.00015 -0.00008 -0.00005 0.00018 -0.00014 -0.00004 0.00000 -0.00006 0.00006 0.00006 -0.00004 -0.00002 -0.00006 0.00001 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00118 -0.00029 -0.00021 -0.00070 0.00030 0.00039 0.00140 0.00065 -0.00036 -0.00005 -0.00001 -0.00019 -0.00018 -0.00011 -0.00015 -0.00014 -0.00007 -0.00008 -0.00007 0.00001 -0.00042 -0.00049 -0.00049 -0.00056 -0.00033 -0.00040 -0.00031 -0.00029 -0.00031 -0.00027 -0.00025 -0.00027 -0.00045 -0.00043 -0.00045 0.00135 0.00114 0.00123 0.00143 0.00122 0.00131 -0.00065 -0.00063 0.00046 0.00047 -0.00014 -0.00019 -0.00016 -0.00021 -0.00023 0.00017 -0.00018 0.00022 0.00034 0.00030 -0.00005 -0.00010 0.00038 0.00026 -0.00024 -0.00010 0.00002 -0.00005 0.00037 -0.00018 -0.00005 -0.00007 0.00010 -0.00006 -0.00005 -0.00005 -0.00007 -0.00008 -0.00007 -0.00014 -0.00008 -0.00004 0.00021 -0.00024 0.00001 -0.00004 -0.00001 -0.00011 -0.00005 0.00001 -0.00015 -0.00015 -0.00036 0.00051 0.00008 -0.00009 -0.00012 -0.00034 0.00002 0.00023 0.00033 -0.00027 -0.00007 0.00000 0.00006 0.00002 0.00029 -0.00039 0.00013 0.00025 -0.00012 -0.00005 -0.00007 0.00006 0.00008 0.00011 -0.00050 0.00023 -0.00021 0.00025 0.00041 -0.00016 0.00019 0.00000 -0.00019 0.00006 -0.00009 0.00004 0.00007 -0.00007 0.00000 -0.00004 0.00005 -0.00001 0.00003 -0.00004 0.00002 -0.00026 -0.00113 -0.00145 -0.00064 -0.00104 -0.00058 -0.00024 0.00023 0.00043 -0.00005 -0.00002 0.00027 -0.00009 -0.00025 0.00006 0.00002 -0.00013 0.00017 -0.00011 -0.00026 0.00005 -0.00102 -0.00180 -0.00121 -0.00199 -0.00069 -0.00146 -0.00056 -0.00053 -0.00059 -0.00033 -0.00030 -0.00035 -0.00073 -0.00070 -0.00076 0.00342 0.00328 0.00347 0.00426 0.00412 0.00431 -0.00048 -0.00043 0.00003 0.00008 0.00004 -0.00010 -0.00001 -0.00015 -0.00010 0.00018 0.00004 0.00033 0.00009 -0.00022 -0.00019 -0.00050 2.61607 2.49519 2.64068 1.94296 2.58688 2.57529 2.93919 2.86233 2.08841 2.09882 2.91707 2.09504 2.09198 2.87504 2.09094 2.09023 2.08859 2.09652 2.09647 2.08113 2.68993 2.65816 2.06286 2.68198 2.07049 2.66870 2.06687 2.07162 2.06656 2.10601 2.15804 2.01912 2.05122 1.97919 1.90801 1.89328 1.89229 1.91245 1.87596 1.95594 1.91683 1.89746 1.91069 1.92023 1.86021 2.03768 2.16396 2.08152 1.93798 1.93693 1.94292 1.87885 1.88269 1.88187 1.95363 1.94574 1.93479 1.87177 1.87651 1.87776 1.98917 2.13923 2.15479 2.05260 2.08654 2.14405 2.09372 2.08963 2.09984 2.05850 2.12167 2.10302 2.15555 2.01604 2.11160 3.12628 -0.01831 3.12601 -0.00735 3.14048 -0.00096 0.00165 -3.13978 3.14121 -0.00054 0.00031 -3.14123 -3.09945 -0.97174 1.05740 1.07012 -3.08537 -1.05622 -0.97063 1.15707 -3.09697 -1.94481 1.18896 0.17763 -2.97179 2.22027 -0.92915 1.05835 -1.03074 -3.12691 -1.07286 3.12124 1.02506 -3.11159 1.08252 -1.01366 1.08800 -1.00864 -3.10007 -2.04517 2.14139 0.04995 -3.14146 0.00005 0.00031 -3.14137 0.00017 3.14159 -3.14134 0.00008 -0.00038 3.14124 3.14139 -0.00018 0.00014 -3.14151 -3.14148 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000033 0.008012 0.001973 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.332050e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 2 6 9 24 9 13 5 6 14 15 7 16 17 8 18 19 20 21 22 23 10 11 25 12 26 13 27 28 1.3842 1.3203 1.3975 1.0282 1.3689 1.3628 1.5552 1.5148 1.1052 1.1107 1.5436 1.1087 1.1071 1.5214 1.1065 1.1061 1.1053 1.1095 1.1094 1.1013 1.4233 1.4068 1.0916 1.4193 1.0957 1.4123 1.0938 1.0962 -DE/DX = 0.0002|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 1 1 9 9 5 5 5 6 6 14 4 4 4 7 7 16 1 1 4 5 5 5 18 18 19 6 6 6 21 21 22 2 2 3 9 9 11 10 10 12 11 11 13 3 3 12 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 9 24 24 13 6 14 15 14 15 15 7 16 17 16 17 17 4 8 8 18 19 20 19 20 20 21 22 23 22 23 23 3 10 10 11 25 25 12 26 26 13 27 27 12 28 28 118.4137 120.6743 123.6674 115.6582 117.5217 113.4044 109.3277 108.497 108.4186 109.5623 107.4659 112.0826 109.8304 108.7167 109.4709 110.0199 106.5657 116.7732 123.9778 119.2477 111.0451 110.9806 111.3254 107.6464 107.8652 107.8168 111.9634 111.47 110.8673 107.2299 107.4923 107.5968 113.9602 122.5684 123.4714 117.6021 119.5552 122.8427 119.9571 119.7309 120.312 117.9456 121.5599 120.4945 123.5021 115.5128 120.985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 6 6 2 2 1 1 24 24 13 13 9 9 6 6 6 14 14 14 15 15 15 5 5 14 14 15 15 4 4 4 16 16 16 17 17 17 1 1 1 4 4 4 2 2 3 3 9 9 25 25 10 10 26 26 11 11 27 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 6 6 9 9 9 9 9 9 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 24 4 8 3 10 3 10 2 10 12 28 7 16 17 7 16 17 7 16 17 1 8 1 8 1 8 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 11 25 11 25 12 26 12 26 13 27 13 27 3 28 3 179.1377 -0.9842 179.1905 -0.3844 179.9958 -0.0218 0.1083 -179.9093 179.9539 -0.0283 0.0188 -179.9947 -177.58 -55.6626 60.5812 61.3118 -176.7707 -60.527 -55.6069 66.3106 -177.4457 -111.3708 68.2252 10.2473 -170.1567 127.2516 -53.1524 60.671 -59.0264 -179.1253 -61.4517 178.8508 58.752 -178.2389 62.0637 -58.0352 62.1417 -57.9786 -177.8196 -117.4233 122.4564 2.6154 -179.965 0.0275 0.0157 -179.9918 0.0072 180.0054 -179.9851 0.0131 -0.0158 179.9694 179.986 -0.0288 0.0028 -179.983 -179.9826 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 AuxInfo=1/0/N:7,8,5,11,12,4,10,13,6,9,3,1,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:28N2NN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;;s4;s1s4;s5;s6;s2s3;s9;s10;s11;s3s12;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.382128 0.000000 3.545819 2.346156 0.000000 2.388207 3.690793 5.908963 0.000000 3.364709 4.542406 6.847477 1.536510 0.000000 1.305073 2.338671 4.619742 1.510904 2.511246 0.000000 4.668355 5.941933 8.193662 2.530549 1.525817 3.867630 0.000000 2.507714 2.914031 5.046128 2.571900 3.213583 1.498487 4.581290 0.000000 2.368272 1.427298 1.375917 4.742216 5.634397 3.582302 6.930711 4.321210 0.000000 2.859517 2.501845 2.449951 4.978195 5.772837 4.162201 6.890583 5.223638 1.414347 0.000000 4.236241 3.738820 2.813704 6.332750 7.123824 5.541158 8.182496 6.560439 2.404817 1.391410 0.000000 5.000640 4.177352 2.424928 7.266606 8.134990 6.276343 9.297217 7.072458 2.757263 2.419490 1.401566 0.000000 4.681296 3.594303 1.357223 7.042226 7.970790 5.849264 9.257084 6.382456 2.337013 2.769833 2.410697 1.401985 0.000000 2.490391 3.871180 5.882078 1.112583 2.176895 2.168291 2.768482 3.499191 4.633220 4.583636 5.855730 6.905441 6.873129 0.000000 3.173801 4.393739 6.533776 1.108211 2.188990 2.151092 2.767827 2.763538 5.476317 5.818200 7.148572 8.009099 7.699874 1.768114 0.000000 3.791748 4.773549 7.118219 2.181835 1.107359 2.737216 2.169260 2.886216 6.020132 6.366839 7.742992 8.641526 8.324873 3.098656 2.567964 0.000000 3.240724 4.303090 6.526821 2.172824 1.109292 2.751688 2.170919 3.605554 5.266243 5.261263 6.565652 7.628275 7.566931 2.522803 3.099892 1.768627 0.000000 5.155216 6.439147 8.697307 2.805264 2.184719 4.196140 1.095800 4.717280 7.493493 7.561524 8.871971 9.932687 9.810605 3.142929 2.589085 2.542708 3.096205 0.000000 4.765230 6.098549 8.220971 2.799507 2.182933 4.205616 1.096567 5.187482 6.903190 6.658731 7.867116 9.066370 9.177226 2.580813 3.119701 3.093274 2.537631 1.766897 0.000000 5.463586 6.658695 8.926036 3.489666 2.175602 4.679666 1.096344 5.264348 7.658291 7.588027 8.861699 9.997405 9.980749 3.774644 3.783200 2.505457 2.508453 1.766635 1.765462 0.000000 2.870777 2.922667 4.969621 3.316023 3.593215 2.158238 5.054447 1.100655 4.333740 5.297122 6.596535 7.039991 6.299180 4.224813 3.704902 3.105381 3.732138 5.332113 5.717403 5.565564 0.000000 2.884001 2.998282 4.781209 3.304831 4.204305 2.162118 5.497955 1.099055 4.300852 5.375265 6.626987 6.961269 6.123980 4.100727 3.287436 3.929847 4.633058 5.521245 6.041645 6.254933 1.776375 0.000000 3.395127 3.985467 6.138964 2.633372 3.021177 2.169379 4.191149 1.098517 5.384458 6.207170 7.566742 8.137382 7.473060 3.702606 2.512839 2.455043 3.671782 4.134533 4.953118 4.819274 1.763544 1.762899 0.000000 2.091452 1.033350 2.441848 4.098411 4.985944 2.614496 6.426896 2.647904 2.083660 3.382599 4.488370 4.666210 3.796709 4.466831 4.615558 5.024784 4.894469 6.804633 6.708727 7.147781 2.598298 2.429979 3.740901 0.000000 2.595337 2.759192 3.424326 4.345133 5.027903 3.812537 6.023599 5.072272 2.174986 1.089204 2.173978 3.419885 3.858327 3.826074 5.256506 5.741910 4.467376 6.750425 5.707311 6.698030 5.217232 5.405097 5.947495 3.764466 0.000000 4.934307 4.643973 3.904098 6.816928 7.525607 6.218653 8.443339 7.361809 3.401522 2.154196 1.090438 2.163537 3.403616 6.206044 7.662710 8.243353 6.906158 9.182004 8.005188 9.083916 7.427002 7.510159 8.318799 5.471825 2.512398 0.000000 6.071197 5.260451 3.398280 8.307983 9.167659 7.352545 10.292846 8.154830 3.841893 3.406824 2.167511 1.084895 2.165943 7.895298 9.048100 9.699243 8.631534 10.943939 10.011501 10.982365 8.111317 8.022060 9.220830 5.721610 4.327142 2.501856 0.000000 5.599228 4.423842 2.080153 7.956301 8.908300 6.692766 10.231270 7.059588 3.310917 3.865744 3.418942 2.184807 1.096558 7.848313 8.554238 9.191016 8.538513 10.747077 10.195576 10.958976 6.932492 6.683513 8.148857 4.420155 4.953703 4.331225 2.526867 0.000000 2.0085837 0.3079394 0.2729055 -9.92996 -9.91395 -9.90317 -9.90185 -9.90069 -9.89313 -9.89301 -9.87907 -0.93168 -0.86255 -0.77741 -0.72818 -0.71372 -0.68013 -0.65993 -0.62175 -0.57612 -0.56147 -0.53422 -0.51294 -0.48386 -0.44952 -0.43308 -0.42054 -0.40535 -0.39929 -0.39714 -0.38617 -0.36902 -0.36450 -0.35122 -0.34991 -0.32692 -0.32366 -0.32245 -0.30214 -0.29803 -0.28232 -0.25427 -0.24129 -0.21695 -0.20552 -0.17801 -0.04942 -0.04158 -0.01185 0.06049 0.09317 0.09344 0.09925 0.11243 0.11939 0.12023 0.13228 0.13868 0.13886 0.14671 0.15753 0.16325 0.16374 0.16659 0.18050 0.18195 0.19912 0.20418 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93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.04316 -14.01897 -13.99083 -9.96966 -9.93487 -9.92996 -9.91395 -9.90317 -9.90185 -9.90069 -9.89313 -9.89301 -9.87907 -0.93168 -0.86255 -0.77741 -0.72818 -0.71372 -0.68013 -0.65993 -0.62175 -0.57612 -0.56147 -0.53422 -0.51294 -0.48386 -0.44952 -0.43308 -0.42054 -0.40535 -0.39929 -0.39714 -0.38617 -0.36902 -0.36450 -0.35122 -0.34991 -0.32692 -0.32366 -0.32245 -0.30214 -0.29803 -0.28232 -0.25427 -0.24129 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7.849830 1.786576 0.000000 3.902500 4.875743 7.098811 2.194878 1.108680 2.792935 2.180081 2.933623 6.127779 6.609238 7.984484 8.785741 8.343021 3.102187 2.555273 0.000000 3.387130 4.475030 6.573179 2.179220 1.107056 2.812577 2.185932 3.636819 5.461051 5.633660 6.929991 7.870107 7.661017 2.508375 3.087973 1.776127 0.000000 5.236289 6.503261 8.809036 2.839702 2.198582 4.238225 1.106512 4.791352 7.643051 7.787875 9.143271 10.178488 9.972970 3.204686 2.577947 2.542786 3.110933 0.000000 4.863976 6.210004 8.392874 2.825521 2.197491 4.252779 1.106149 5.256782 7.119803 6.976303 8.235304 9.398142 9.410569 2.625983 3.105278 3.106521 2.553075 1.786059 0.000000 5.605700 6.813358 9.017794 3.536349 2.201185 4.757582 1.105274 5.344339 7.869229 7.961116 9.260261 10.293831 10.129751 3.827720 3.790210 2.528993 2.532111 1.787842 1.786998 0.000000 2.890719 2.886652 4.702285 3.349917 3.636862 2.192821 5.123857 1.109505 4.204758 5.268760 6.537527 6.887456 6.046634 4.217903 3.780637 3.166135 3.745880 5.407287 5.772498 5.639516 0.000000 2.858329 2.832614 4.633596 3.375421 4.273101 2.186607 5.594336 1.109443 4.139591 5.204807 6.467695 6.813381 5.973969 4.155875 3.403429 3.984890 4.682671 5.613596 6.133877 6.351222 1.786361 0.000000 3.397085 3.906836 6.002630 2.670433 3.048411 2.172862 4.251730 1.101308 5.303944 6.177294 7.541189 8.074855 7.351673 3.729360 2.591286 2.468332 3.674382 4.198585 5.010013 4.879826 1.782816 1.783959 0.000000 2.133341 1.028223 2.420449 4.104826 4.959173 2.600462 6.436094 2.501983 2.062689 3.365689 4.483489 4.665616 3.780991 4.489832 4.656020 4.954727 4.862206 6.806613 6.743129 7.140857 2.365545 2.316186 3.597192 0.000000 2.552563 2.723655 3.428567 4.424021 5.381265 3.818994 6.393400 5.043676 2.179523 1.091614 2.199153 3.455318 3.873894 3.845652 5.216714 6.084908 4.989756 6.997738 6.064879 7.181095 5.277446 5.222174 5.947269 3.736293 0.000000 4.958051 4.632645 3.927714 6.966378 7.869266 6.270683 8.849983 7.331386 3.421466 2.169848 1.095660 2.187342 3.427791 6.349976 7.736646 8.557181 7.361617 9.498788 8.432808 9.579793 7.417826 7.349383 8.320856 5.469569 2.542384 0.000000 6.149417 5.261966 3.423101 8.486015 9.393893 7.424086 10.604430 8.078329 3.868286 3.447418 2.198998 1.093764 2.181416 8.123307 9.221726 9.856789 8.889609 11.221943 10.381000 11.307534 7.955718 7.879838 9.165274 5.727380 4.380331 2.544757 0.000000 5.672107 4.404249 2.084699 8.076338 8.952300 6.725584 10.359168 6.907101 3.308089 3.879255 3.433758 2.188690 1.096249 8.044789 8.728705 9.139865 8.554600 10.884541 10.399625 11.037071 6.617316 6.545456 7.999194 4.405637 4.968614 4.355873 2.531679 0.000000 2.1129601 0.2948401 0.2658293 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= 156 156 156 156 156 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5287 LenP2D= 17614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.75D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 155 155 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -553.274385310087 -553.330831432746 -0.056446122658 -553.472991611680 -0.142160178935 -553.032349493440 0.440642118241 -553.481997484484 -0.449647991044 -553.534512028425 -0.052514543941 -553.535121308332 -0.000609279907 -553.535236392918 -0.000115084586 -553.535244371265 -0.000007978347 -553.535246098303 -0.000001727037 -553.535272011743 -0.000025913440 -553.535272069918 -0.000000058174 -553.535272157623 -0.000000087706 -553.535272283521 -0.000000125898 -553.535272289962 -0.000000006440 -553.535272290674 -0.000000000713 -553.535272290712 -0.000000000038 -553.535272290715 -0.000000000003 -553.535272291 18 5.510610863691e+02 -2.757061275316e+03 9.173807985581e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.58523535e-01 4.08023923e-03 -2.16474338e-02 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 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002009008 0.015279975 0.004955619 0.013320553 0.001062581 -0.015707076 -0.009966402 0.000634507 0.002906486 0.004823919 0.003209933 -0.007882938 -0.000646829 0.000102743 0.004878885 -0.007854873 0.006287716 -0.010572890 -0.005058816 0.003318295 0.002910363 -0.000508942 -0.007782572 0.006614688 0.001786270 -0.020150413 0.009907128 -0.015647135 -0.000546560 0.000165082 0.002887233 0.009100788 -0.001957571 0.009817683 -0.000358262 -0.000317536 0.001939228 -0.006593245 -0.000991210 0.001462027 -0.003623224 0.004408253 -0.003381610 -0.001296168 0.001472365 -0.000867026 -0.000924444 -0.000043603 0.000428252 -0.000623857 -0.001880672 -0.003306751 -0.004169857 -0.004477999 0.003009333 0.004640179 -0.002916521 -0.003978731 0.002030704 0.004629323 0.003142671 -0.002227323 0.004508964 0.004169518 -0.004922531 -0.002858460 -0.002218592 0.002033423 -0.001507821 0.004600599 0.000451359 0.004196582 -0.002326635 -0.000220621 0.000236945 -0.000087326 0.003426361 -0.000122703 0.006294821 0.001314576 -0.000274060 0.000176568 0.000545939 -0.000279622 0.020150413 0.005616142 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -553.543695111397 -553.543746346629 -0.000051235233 -553.543739377312 0.000006969317 -553.543736853642 0.000002523670 -553.543739871287 -0.000003017645 -553.543739901803 -0.000000030516 -553.543739935158 -0.000000033356 -553.543739935832 -0.000000000674 -553.543739935979 -0.000000000147 -553.543739935984 -0.000000000005 -553.543739935984 0.000000000001 -553.543739936 11 5.507485029033e+02 -2.747250695419e+03 9.126248729509e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.045362 -14.027876 -13.989355 -9.970536 -9.939506 -9.929849 -9.915401 -9.907073 -9.902278 -9.901108 -9.898040 -9.897009 -9.884941 -0.932965 -0.861473 -0.777444 -0.722087 -0.712407 -0.676652 -0.658457 -0.623321 -0.577136 -0.560942 -0.535241 -0.514911 -0.484767 -0.448221 -0.431903 -0.417256 -0.406112 -0.397315 -0.397171 -0.383194 -0.370982 -0.365151 -0.349939 -0.347356 -0.328507 -0.325030 -0.321745 -0.305283 -0.298742 -0.286608 -0.252055 -0.240195 -0.226359 -0.205645 -0.174534 -0.049180 -0.046026 -0.006444 0.058181 0.090235 0.090563 0.100811 0.107155 0.117802 0.119670 0.130278 0.137226 0.139224 0.145440 0.154576 0.158877 0.162379 0.162935 0.176842 0.180018 0.195218 0.197581 0.202348 0.216264 0.222144 0.226158 0.241749 0.252434 0.263387 0.266196 0.273049 0.278422 0.280709 0.293680 0.303199 0.315879 0.328275 0.333715 0.339051 0.347661 0.357203 0.363089 0.376992 0.384754 0.389883 0.393514 0.406178 0.411559 0.415673 0.416154 0.433343 0.450173 0.455031 0.469156 0.474861 0.497475 0.521857 0.549956 0.560155 0.596074 0.601328 0.608463 0.612262 0.620190 0.657479 0.668849 0.669773 0.693091 0.739499 0.802820 0.827098 0.855416 0.879662 0.902606 0.910655 0.918725 0.952898 0.965693 0.986415 0.995250 1.031395 1.043191 1.060072 1.072207 1.094426 1.101678 1.115196 1.132462 1.167126 1.177724 1.193261 1.252850 1.267081 1.308298 1.350324 1.418081 1.444588 1.483352 1.528722 22.309899 22.436971 22.493489 22.550050 22.566546 22.615863 22.635378 22.645843 22.667879 22.732755 31.476564 31.533558 31.561766 22.044797 22.046599 22.046295 15.956763 15.956464 15.956369 15.956389 15.955832 15.954939 15.955694 15.956928 15.959009 15.957761 1.990249 1.871755 1.844678 1.660478 1.492241 1.577297 1.611907 1.449085 1.522289 1.659431 1.482398 1.522943 1.370520 1.229423 1.279483 1.436144 1.095889 1.183543 1.047853 1.267780 1.139331 1.045602 1.132289 1.368852 1.162875 1.355994 1.296756 1.396648 1.165821 1.061760 1.288955 1.305859 1.907608 1.834450 1.612226 1.568736 1.644857 1.816235 1.313057 1.214335 0.994614 1.921835 1.149302 1.115486 1.269074 1.608514 1.188106 1.062356 1.197947 1.264680 1.202707 1.377890 1.362867 0.948785 1.302452 1.261761 1.204026 1.632266 1.377971 1.383374 1.345138 1.331102 1.472577 1.365259 1.482297 1.309044 1.389807 1.337569 1.168259 1.294607 1.649807 1.400816 1.385287 1.429902 1.809187 1.912000 1.456481 2.039947 1.686909 1.604330 1.637320 1.980082 2.285409 1.768664 1.695995 2.278697 2.104409 2.241379 2.426331 2.547877 2.289718 2.779946 2.620418 2.194926 2.436506 1.800384 2.444173 2.348505 2.019233 2.423779 2.308139 2.224230 2.115581 2.297906 2.500806 2.918822 2.951906 2.929389 2.890267 2.942933 2.765777 2.820394 2.999574 3.009675 2.861604 2.685700 2.524475 2.606571 2.629762 2.618247 2.613136 2.569791 2.700063 2.650676 2.614694 2.646952 2.671095 2.653188 2.839444 3.302818 2.802237 3.203039 3.963116 4.065465 57.408229 57.419349 57.407965 57.399791 57.411642 57.392018 57.392939 57.385888 57.375332 57.384708 80.086852 80.053434 80.067161 5.507485029033D+02 PT1180.400S 2018-02-13T14:49:16.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15989 0.83012 0.89968 0.76423 0.87847 1.10305 0.89370 -0.05535 0.25687 0.27364 1.15913 0.83109 0.82656 0.74231 0.93286 0.98682 1.18230 0.09824 0.19358 0.44434 1.15970 0.83042 0.88184 0.73328 0.93291 1.12052 0.88777 -0.07214 0.30937 0.29916 1.17428 0.81417 0.72571 0.65907 0.88099 0.91004 0.87973 0.09654 0.19194 0.13665 1.17432 0.81430 0.72703 0.60305 0.86898 0.90226 0.87419 0.08894 0.16098 0.14212 1.17441 0.81418 0.76493 0.35280 0.87717 0.87454 0.79059 -0.06604 0.06177 0.20704 1.17426 0.81438 0.72555 0.68227 0.88348 0.90271 0.91428 0.16482 0.19813 0.21870 1.17418 0.81434 0.72287 0.71383 0.93564 0.88140 0.91934 0.27885 0.15822 0.21195 1.17440 0.81423 0.77947 0.23983 0.83768 0.91225 0.80461 -0.07086 0.13491 0.19102 1.17433 0.81422 0.75201 0.50675 0.94293 0.89347 0.79760 0.08554 0.11631 0.23721 1.17445 0.81416 0.76037 0.50915 0.91702 0.92925 0.74522 -0.04379 0.13215 0.22715 1.17437 0.81423 0.75203 0.51097 0.93188 0.89654 0.79433 0.12383 -0.03103 0.23756 1.17444 0.81422 0.76880 0.49124 0.88302 0.92761 0.76622 0.11987 0.16133 0.22119 0.51070 0.26149 0.51070 0.29288 0.51546 0.28808 0.51364 0.26643 0.51073 0.28141 0.51052 0.27503 0.51092 0.26934 0.50456 0.25556 0.50486 0.25613 0.50947 0.24324 0.48933 0.20011 0.50958 0.21628 0.51545 0.25269 0.51392 0.25828 0.51698 0.25035 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.004299 -0.397218 -0.082821 -0.469121 -0.356175 0.148613 -0.678593 -0.810613 0.182474 -0.320361 -0.165130 -0.204714 -0.327941 0.227809 0.196419 0.196462 0.219931 0.207856 0.214457 0.219734 0.239882 0.239017 0.247295 0.310556 0.274138 0.231862 0.227805 0.232673 0.00000 -7.56548702e-01 -6.12743554e-02 -1.44577779e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9230 -0.1557 -0.0037 1.9293 -67.8789 -74.1956 -81.8681 7.1364 -0.7097 -1.2018 6.7687 0.4519 -7.2206 7.1364 -0.7097 -1.2018 63.0422 -0.7189 1.6518 10.2966 6.1606 1.0492 2.2540 -3.6791 -4.4157 -3.9578 -4435.0426 -667.5719 -178.2725 76.6644 54.2809 60.0294 15.6039 35.4602 28.6445 -882.3318 -853.3936 -145.1776 -0.7885 1.2047 1.9130 0 -553.5437399 2.703E-9 6.609E-5 5.0323499,0.3359743,-5.3683242,5.3057353,-0.5276802,-0.8934988 C01 [X(C10H15N3)] -0.7565487 -0.0612744 -0.0014458 @ -0.000045794 0.000189574 -0.000089276 0.000275908 -0.000113160 0.000067399 0.000055106 0.000032155 -0.000001824 0.000133793 0.000005769 -0.000120306 -0.000048092 -0.000023509 0.000151495 -0.000182833 -0.000145254 0.000023294 -0.000047046 0.000048174 -0.000043783 0.000030966 -0.000055877 0.000052851 -0.000128396 -0.000097836 0.000016531 0.000149822 0.000113428 -0.000021079 -0.000089092 -0.000056337 0.000013077 -0.000000242 -0.000016930 -0.000019465 -0.000022402 0.000052109 0.000016299 -0.000003623 -0.000001155 0.000026578 -0.000008756 -0.000004109 0.000041937 0.000001236 0.000009252 -0.000021603 -0.000000266 0.000011050 -0.000029979 0.000020759 -0.000000885 0.000009008 0.000000711 -0.000027252 0.000004235 0.000017716 -0.000012169 -0.000020176 0.000003472 0.000059863 -0.000031110 -0.000030850 0.000004214 0.000011608 0.000013375 0.000012546 -0.000027979 -0.000065077 0.000033124 0.000008348 -0.000007552 -0.000004998 -0.000005787 -0.000004401 -0.000004537 -0.000013587 -0.000016928 -0.000000534 0.000008894 -0.000001513 -0.000006715 -0.000005602 162.12709999999998 AuxInfo=1/0/N:7,8,5,11,12,4,10,13,6,9,3,1,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:28N2NN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;;s4;s1s4;s5;s6;s2s3;s9;s10;s11;s3s12;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000255207 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 162.12709999999998 0 1 AuxInfo=1/0/N:7,8,5,11,12,4,10,13,6,9,3,1,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:28N2NN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;;s4;s1s4;s5;s6;s2s3;s9;s10;s11;s3s12;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29905.inp" -scrdir="/scratch/" chk=000255207-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 000255207 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 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000263 0.000068 0.040241 0.015256 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.996591e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 730.3335883257 160 372 160 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 AuxInfo=1/0/N:7,8,5,11,12,4,10,13,6,9,3,1,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:28N2NN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;;s4;s1s4;s5;s6;s2s3;s9;s10;s11;s3s12;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.384164 0.000000 3.610253 2.319642 0.000000 2.416474 3.699422 6.001095 0.000000 3.477087 4.652024 6.901297 1.555157 0.000000 1.320256 2.323384 4.641077 1.514772 2.566030 0.000000 4.783925 6.058811 8.311977 2.570241 1.543597 3.929852 0.000000 2.510583 2.829533 4.902468 2.619410 3.265587 1.521434 4.658483 0.000000 2.417152 1.397511 1.368907 4.832687 5.784929 3.607185 7.122497 4.225504 0.000000 2.869859 2.473956 2.459470 5.083775 6.042959 4.189439 7.197234 5.169550 1.423340 0.000000 4.272816 3.724523 2.832053 6.475665 7.404916 5.590797 8.523026 6.508144 2.420813 1.406765 0.000000 5.067895 4.170011 2.444686 7.422769 8.341897 6.334956 9.578920 6.990007 2.775132 2.446893 1.419266 0.000000 4.747582 3.572649 1.362812 7.164020 8.067321 5.884287 9.428974 6.251042 2.335649 2.783724 2.426416 1.412276 0.000000 2.470116 3.852086 6.026752 1.105166 2.185769 2.138643 2.820918 3.521730 4.738568 4.677053 6.008479 7.104053 7.054770 0.000000 3.183621 4.369185 6.658511 1.110687 2.179019 2.157505 2.764531 2.847491 5.548203 5.856201 7.240269 8.157491 7.849830 1.786575 0.000000 3.902500 4.875743 7.098811 2.194878 1.108680 2.792936 2.180080 2.933624 6.127779 6.609238 7.984484 8.785742 8.343021 3.102187 2.555273 0.000000 3.387130 4.475030 6.573179 2.179220 1.107056 2.812577 2.185932 3.636819 5.461051 5.633660 6.929991 7.870107 7.661017 2.508375 3.087973 1.776127 0.000000 5.236288 6.503260 8.809036 2.839702 2.198582 4.238225 1.106512 4.791352 7.643051 7.787874 9.143271 10.178488 9.972970 3.204686 2.577947 2.542786 3.110933 0.000000 4.863975 6.210004 8.392873 2.825521 2.197491 4.252779 1.106149 5.256782 7.119802 6.976302 8.235304 9.398142 9.410569 2.625983 3.105278 3.106520 2.553075 1.786059 0.000000 5.605699 6.813357 9.017793 3.536349 2.201185 4.757582 1.105273 5.344339 7.869228 7.961115 9.260261 10.293831 10.129750 3.827720 3.790210 2.528993 2.532111 1.787843 1.786998 0.000000 2.890718 2.886651 4.702284 3.349916 3.636862 2.192820 5.123857 1.109504 4.204757 5.268759 6.537527 6.887456 6.046633 4.217903 3.780638 3.166136 3.745880 5.407287 5.772497 5.639516 0.000000 2.858328 2.832613 4.633595 3.375420 4.273101 2.186607 5.594336 1.109443 4.139590 5.204806 6.467695 6.813381 5.973969 4.155875 3.403429 3.984891 4.682671 5.613596 6.133876 6.351221 1.786360 0.000000 3.397085 3.906836 6.002629 2.670433 3.048411 2.172863 4.251731 1.101308 5.303944 6.177294 7.541189 8.074855 7.351673 3.729360 2.591287 2.468332 3.674382 4.198585 5.010013 4.879826 1.782816 1.783959 0.000000 2.133340 1.028222 2.420449 4.104825 4.959172 2.600461 6.436094 2.501983 2.062688 3.365689 4.483489 4.665617 3.780992 4.489832 4.656020 4.954727 4.862205 6.806613 6.743128 7.140856 2.365544 2.316185 3.597192 0.000000 2.552564 2.723655 3.428566 4.424021 5.381265 3.818994 6.393400 5.043676 2.179522 1.091613 2.199153 3.455318 3.873893 3.845653 5.216714 6.084908 4.989756 6.997738 6.064879 7.181095 5.277445 5.222173 5.947269 3.736293 0.000000 4.958052 4.632645 3.927713 6.966378 7.869266 6.270683 8.849984 7.331386 3.421466 2.169848 1.095660 2.187342 3.427791 6.349977 7.736646 8.557181 7.361617 9.498789 8.432808 9.579793 7.417826 7.349382 8.320856 5.469569 2.542384 0.000000 6.149418 5.261966 3.423101 8.486015 9.393893 7.424086 10.604430 8.078328 3.868286 3.447418 2.198997 1.093763 2.181415 8.123307 9.221726 9.856789 8.889609 11.221942 10.381000 11.307533 7.955717 7.879838 9.165274 5.727380 4.380330 2.544756 0.000000 5.672107 4.404249 2.084699 8.076338 8.952300 6.725584 10.359168 6.907101 3.308089 3.879255 3.433758 2.188690 1.096249 8.044789 8.728705 9.139865 8.554599 10.884541 10.399624 11.037071 6.617315 6.545455 7.999194 4.405637 4.968614 4.355873 2.531680 0.000000 C10H15N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 AuxInfo=1/0/N:7,8,5,11,12,4,10,13,6,9,3,1,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:28N2NN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;;s4;s1s4;s5;s6;s2s3;s9;s10;s11;s3s12;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1129600 0.2948401 0.2658293 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= 5886 NPrTT= 29721 LenC2= 5287 LenP2D= 17614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.75D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -553.294330416846 -553.347335890069 -0.053005473223 -553.486895480124 -0.139559590055 -553.082467736233 0.404427743891 -553.495694209635 -0.413226473402 -553.542958396239 -0.047264186604 -553.543553382223 -0.000594985984 -553.543678010582 -0.000124628359 -553.543685215144 -0.000007204562 -553.543697249948 -0.000012034804 -553.543696170047 0.000001079900 -553.543697593876 -0.000001423829 -553.543697580596 0.000000013280 -553.543697609092 -0.000000028497 -553.543697612040 -0.000000002948 -553.543697612205 -0.000000000165 -553.543697612214 -0.000000000009 -553.543697612216 -0.000000000003 -553.543697612 18 5.507486793497e+02 -2.747250950734e+03 9.126249854464e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 939524096 MDV= 856472863 LenX= 856472863 LenY= 856446822 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048481. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.18D-15 1.15D-09 XBig12= 5.08D+02 1.80D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.18D-15 1.15D-09 XBig12= 1.04D+02 2.22D+00. 84 vectors produced by pass 2 Test12= 6.18D-15 1.15D-09 XBig12= 3.24D-01 5.55D-02. 84 vectors produced by pass 3 Test12= 6.18D-15 1.15D-09 XBig12= 1.15D-04 1.72D-03. 44 vectors produced by pass 4 Test12= 6.18D-15 1.15D-09 XBig12= 2.34D-08 2.05D-05. 4 vectors produced by pass 5 Test12= 6.18D-15 1.15D-09 XBig12= 2.98D-12 1.90D-07. 2 vectors produced by pass 6 Test12= 6.18D-15 1.15D-09 XBig12= 6.21D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 386 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.169 13.193 125.583 -7.706 5.677 74.907 390.533 33.581 240.787 -22.058 16.776 119.293 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1054.800S 2018-02-13T14:53:47.000+01:00 -14.04536 -14.02789 -13.98935 -9.97053 -9.93951 -9.92985 -9.91539 -9.90707 -9.90227 -9.90111 -9.89803 -9.89700 -9.88493 -0.93297 -0.86147 -0.77744 -0.72208 -0.71240 -0.67665 -0.65846 -0.62332 -0.57714 -0.56094 -0.53524 -0.51491 -0.48477 -0.44822 -0.43190 -0.41725 -0.40611 -0.39731 -0.39717 -0.38319 -0.37098 -0.36515 -0.34993 -0.34736 -0.32850 -0.32503 -0.32175 -0.30528 -0.29874 -0.28661 -0.25205 -0.24020 -0.22636 -0.20564 -0.17454 -0.04918 -0.04602 -0.00644 0.05818 0.09024 0.09056 0.10081 0.10716 0.11781 0.11968 0.13028 0.13723 0.13923 0.14544 0.15458 0.15888 0.16238 0.16294 0.17685 0.18002 0.19522 0.19758 0.20235 0.21627 0.22215 0.22617 0.24177 0.25244 0.26340 0.26619 0.27309 0.27845 0.28072 0.29371 0.30322 0.31587 0.32828 0.33372 0.33907 0.34767 0.35720 0.36309 0.37700 0.38474 0.38990 0.39352 0.40616 0.41156 0.41568 0.41616 0.43334 0.45019 0.45503 0.46913 0.47486 0.49749 0.52187 0.54996 0.56017 0.59606 0.60134 0.60847 0.61226 0.62020 0.65745 0.66887 0.66977 0.69311 0.73952 0.80283 0.82709 0.85543 0.87968 0.90260 0.91066 0.91873 0.95291 0.96571 0.98643 0.99525 1.03140 1.04320 1.06007 1.07221 1.09444 1.10168 1.11520 1.13247 1.16712 1.17774 1.19327 1.25284 1.26708 1.30830 1.35034 1.41808 1.44458 1.48335 1.52876 22.30990 22.43697 22.49349 22.55005 22.56655 22.61587 22.63538 22.64585 22.66789 22.73276 31.47656 31.53355 31.56177 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.004222 -0.397292 -0.082889 -0.469126 -0.355994 0.148521 -0.678570 -0.810575 0.182629 -0.320321 -0.165119 -0.204764 -0.327919 0.227801 0.196413 0.196413 0.219891 0.207832 0.214429 0.219720 0.239862 0.238997 0.247279 0.310560 0.274113 0.231848 0.227814 0.232668 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N C C C C C C C C C C -0.004222 -0.086731 -0.082889 -0.044913 0.060311 0.148521 -0.036588 -0.084437 0.182629 -0.046208 0.066729 0.023050 -0.095251 0.00000 7.55603182e-01 6.77031449e-02 -2.02105762e-02 2.33169227e+02 1.31932880e+01 1.25583434e+02 -7.70563880e+00 5.67675667e+00 7.49073877e+01 -16.0313 -8.1618 -5.2432 0.0004 0.0006 0.0008 38.1381 46.6790 62.1789 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.8861 46.6268 62.1754 87.9660 107.3170 127.3112 161.4126 221.5749 226.1858 241.1129 276.4732 337.2310 365.3311 412.4938 467.5898 502.1766 526.5568 546.9856 605.8800 619.1919 657.8029 741.9001 742.4107 777.5373 811.0963 864.4591 870.3797 884.2127 897.3901 946.7363 953.2239 984.9902 992.4156 1007.6190 1030.2988 1048.0851 1060.6781 1092.2774 1093.3063 1142.7078 1156.6748 1225.8718 1262.4247 1264.6809 1282.7747 1285.7936 1316.9079 1338.4891 1347.5136 1385.4177 1388.0921 1418.6184 1438.9231 1452.3137 1464.2176 1472.3229 1474.1728 1476.3505 1485.2430 1512.1225 1565.9404 1594.3404 1601.0431 2953.0543 2960.0487 2973.3805 2978.6428 3022.1140 3026.0351 3055.9645 3073.3563 3075.0903 3098.9471 3128.9127 3140.3759 3171.2684 3191.4882 3441.2274 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