Gaussian 09 GINC-KIMIK2081 CBGUSER 000021405 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 86.07090000000001 0 1 AuxInfo=1/0/N:7,6,5,4,2,3,1/rA:22NCCCCCCHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s3;s5;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8642.inp" -scrdir="/scratch/" chk=000021405.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000021405 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 (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 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 3 21 22 3 4 8 9 6 10 5 11 12 7 13 14 15 16 17 18 19 20 1.4654 1.0196 1.0194 1.5376 1.5322 1.0981 1.0984 1.5273 1.0959 1.5295 1.0955 1.0966 1.5204 1.0962 1.0963 1.0957 1.0944 1.0962 1.0944 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 21 3 3 3 4 4 8 1 1 1 2 2 6 2 2 2 5 5 11 4 4 4 7 7 13 3 3 3 15 15 16 5 5 5 18 18 19 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 21 22 22 4 8 9 8 9 9 2 6 10 6 10 10 5 11 12 11 12 12 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 109.8377 109.7288 106.0619 113.2772 109.9586 109.0 109.0694 108.7126 106.5984 108.8145 108.5997 108.1089 112.9591 109.2149 109.0302 111.2226 110.263 109.489 108.7793 109.6586 107.3439 111.5007 109.8483 109.8904 109.2463 109.0229 107.2299 111.5859 111.2035 111.0522 108.0994 107.9119 106.7881 110.2583 111.0046 110.9976 108.0795 108.0862 108.3087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 22 22 22 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 1 1 1 2 2 2 10 10 10 2 2 2 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 2 6 10 2 6 10 1 6 10 1 6 10 1 6 10 5 11 12 5 11 12 5 11 12 15 16 17 15 16 17 15 16 17 7 13 14 7 13 14 7 13 14 18 19 20 18 19 20 18 19 20 -62.9301 60.4 178.5652 -179.152 -55.8219 62.3434 -176.7723 62.5451 -58.9656 60.9099 -59.7728 178.7165 -55.6075 -176.2902 62.1991 177.0116 -62.2253 55.6623 -60.1771 60.5859 178.4735 55.685 176.4481 -65.6643 -66.0359 173.1773 54.4078 54.769 -66.0178 175.2128 176.384 55.5972 -63.1722 -178.4623 60.2822 -57.46 59.906 -61.3495 -179.0917 -57.2121 -178.4676 63.7902 -179.9775 60.2831 -60.2342 -58.3723 -178.1117 61.371 58.5153 -61.2241 178.2585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 12753 LenC2= 2550 LenP2D= 9171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.38D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00327 0.00371 0.00442 0.00494 0.00821 0.02071 0.03363 0.03518 0.03549 0.04046 0.04729 0.04808 0.04872 0.05159 0.05486 0.05541 0.05616 0.05653 0.06184 0.08383 0.08439 0.08736 0.12207 0.12272 0.12468 0.15267 0.15908 0.15995 0.16000 0.16000 0.16004 0.16047 0.16160 0.17422 0.19113 0.21899 0.22073 0.23474 0.28617 0.29423 0.29738 0.29994 0.30405 0.33245 0.33895 0.33946 0.34081 0.34102 0.34112 0.34144 0.34171 0.34228 0.34260 0.34275 0.34295 0.34418 0.37150 0.44298 0.44608 RFO step: Lambda=-1.64535388D-07. 1 2 0.00084487 0.00000070 0.00000174 0.00000162 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.81120 1.94370 1.94175 2.92469 2.91906 2.10291 2.09284 2.93511 2.09683 2.92227 2.09542 2.09882 2.91750 2.09660 2.09559 2.09377 2.09029 2.09119 2.08929 2.09109 2.09117 1.96012 1.97519 1.93081 2.00729 1.89904 1.87239 1.90580 1.91383 1.85972 1.88762 1.97879 1.86030 1.96354 1.87925 1.88913 1.96689 1.92520 1.90879 1.89948 1.90349 1.85661 1.97148 1.90467 1.90424 1.91236 1.91380 1.85353 1.92678 1.95517 1.93048 1.88522 1.88458 1.87928 1.94716 1.93669 1.93684 1.88134 1.88144 1.87757 -1.02880 1.16135 -3.04521 3.05282 -1.04022 1.03640 -3.02580 1.05827 -1.02181 1.11361 -1.08550 3.11761 -0.89190 -3.09101 1.11209 3.03949 -1.11687 0.91924 -1.10355 1.02327 3.05939 0.92807 3.05490 -1.19218 -1.13175 3.04973 0.95302 1.01716 -1.08455 3.10193 3.09147 0.98976 -1.10695 3.13369 1.00197 -1.01625 0.99238 -1.13934 3.12563 -1.02625 3.12522 1.10700 -3.14103 1.04395 -1.04261 -1.01363 -3.11183 1.08479 1.01427 -1.08393 3.11269 -0.00008 0.00003 0.00005 0.00000 0.00012 -0.00004 0.00001 0.00008 -0.00004 0.00003 -0.00003 -0.00003 0.00006 -0.00002 -0.00001 0.00000 0.00003 0.00004 0.00003 0.00000 0.00000 0.00002 0.00006 -0.00005 -0.00002 0.00000 0.00004 0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00007 -0.00001 -0.00002 0.00001 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00011 0.00008 0.00009 0.00000 0.00018 -0.00006 0.00005 0.00046 -0.00003 0.00019 -0.00002 -0.00006 0.00023 -0.00004 -0.00001 0.00000 0.00008 0.00007 0.00004 0.00000 0.00000 0.00037 0.00046 -0.00004 -0.00010 0.00020 0.00015 0.00003 -0.00022 -0.00005 -0.00012 0.00023 0.00008 -0.00022 0.00004 -0.00001 0.00004 -0.00006 -0.00008 -0.00003 -0.00003 0.00016 0.00006 -0.00005 0.00005 -0.00007 -0.00010 0.00011 0.00008 0.00052 -0.00005 -0.00015 -0.00004 -0.00040 0.00005 0.00008 0.00011 -0.00014 -0.00013 0.00002 0.00041 0.00020 0.00038 -0.00025 -0.00046 -0.00029 -0.00015 -0.00021 -0.00010 -0.00028 -0.00033 -0.00022 -0.00039 -0.00045 -0.00033 -0.00061 -0.00067 -0.00055 -0.00040 -0.00045 -0.00033 -0.00057 -0.00062 -0.00050 -0.00046 -0.00068 -0.00049 -0.00061 -0.00082 -0.00064 -0.00069 -0.00091 -0.00072 0.00011 0.00019 0.00007 0.00018 0.00026 0.00014 0.00002 0.00010 -0.00003 -0.00019 -0.00010 -0.00025 -0.00026 -0.00017 -0.00032 -0.00023 -0.00014 -0.00029 -0.00032 -0.00005 -0.00002 -0.00002 0.00031 -0.00008 0.00000 -0.00007 -0.00010 -0.00005 -0.00008 -0.00005 -0.00001 -0.00002 -0.00005 -0.00001 0.00002 0.00010 0.00006 -0.00001 -0.00002 0.00008 0.00028 -0.00004 -0.00009 -0.00011 0.00028 0.00001 -0.00011 0.00004 0.00045 -0.00015 0.00001 -0.00006 0.00004 -0.00029 -0.00008 -0.00001 -0.00004 -0.00008 0.00002 0.00021 -0.00009 0.00003 0.00002 -0.00008 -0.00008 0.00022 -0.00008 -0.00003 -0.00008 0.00010 0.00015 -0.00005 -0.00012 -0.00005 0.00002 0.00003 0.00002 0.00010 0.00015 0.00031 -0.00013 -0.00009 0.00008 -0.00036 -0.00029 -0.00040 -0.00003 -0.00015 -0.00026 0.00011 -0.00028 -0.00039 -0.00003 0.00002 -0.00015 0.00007 -0.00019 -0.00036 -0.00013 -0.00020 -0.00037 -0.00014 -0.00173 -0.00178 -0.00165 -0.00128 -0.00133 -0.00120 -0.00145 -0.00151 -0.00137 0.00029 0.00043 0.00014 0.00042 0.00056 0.00027 0.00020 0.00035 0.00005 -0.00033 -0.00026 -0.00037 -0.00041 -0.00034 -0.00045 -0.00023 -0.00016 -0.00027 -0.00043 0.00003 0.00008 -0.00003 0.00049 -0.00015 0.00005 0.00039 -0.00013 0.00014 -0.00010 -0.00010 0.00022 -0.00007 -0.00005 -0.00001 0.00010 0.00016 0.00009 -0.00001 -0.00002 0.00046 0.00075 -0.00008 -0.00019 0.00009 0.00043 0.00004 -0.00033 -0.00001 0.00034 0.00009 0.00009 -0.00028 0.00008 -0.00030 -0.00005 -0.00007 -0.00011 -0.00011 -0.00001 0.00037 -0.00002 -0.00002 0.00007 -0.00015 -0.00018 0.00033 0.00000 0.00050 -0.00013 -0.00005 0.00011 -0.00045 -0.00007 0.00003 0.00012 -0.00011 -0.00011 0.00012 0.00055 0.00051 0.00025 -0.00034 -0.00038 -0.00064 -0.00044 -0.00061 -0.00013 -0.00042 -0.00059 -0.00011 -0.00068 -0.00084 -0.00036 -0.00059 -0.00082 -0.00047 -0.00059 -0.00081 -0.00047 -0.00077 -0.00099 -0.00065 -0.00218 -0.00245 -0.00213 -0.00189 -0.00216 -0.00184 -0.00215 -0.00242 -0.00209 0.00040 0.00063 0.00021 0.00061 0.00083 0.00041 0.00022 0.00044 0.00003 -0.00052 -0.00036 -0.00062 -0.00067 -0.00051 -0.00077 -0.00046 -0.00030 -0.00056 2.81077 1.94373 1.94183 2.92467 2.91956 2.10276 2.09288 2.93550 2.09670 2.92242 2.09532 2.09871 2.91773 2.09653 2.09554 2.09375 2.09039 2.09135 2.08938 2.09108 2.09115 1.96057 1.97593 1.93073 2.00710 1.89913 1.87282 1.90584 1.91350 1.85970 1.88796 1.97887 1.86039 1.96326 1.87933 1.88883 1.96684 1.92513 1.90867 1.89937 1.90349 1.85698 1.97146 1.90465 1.90431 1.91221 1.91362 1.85385 1.92677 1.95566 1.93036 1.88517 1.88469 1.87883 1.94709 1.93672 1.93696 1.88124 1.88133 1.87769 -1.02824 1.16186 -3.04497 3.05248 -1.04060 1.03576 -3.02625 1.05766 -1.02194 1.11319 -1.08609 3.11750 -0.89258 -3.09186 1.11173 3.03889 -1.11769 0.91877 -1.10414 1.02246 3.05892 0.92730 3.05390 -1.19282 -1.13393 3.04728 0.95089 1.01527 -1.08670 3.10009 3.08932 0.98734 -1.10905 3.13409 1.00260 -1.01604 0.99299 -1.13851 3.12604 -1.02603 3.12566 1.10703 -3.14155 1.04359 -1.04323 -1.01430 -3.11234 1.08402 1.01381 -1.08423 3.11213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000025 0.004423 0.000845 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.911501e-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 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 3 21 22 3 4 8 9 6 10 5 11 12 7 13 14 15 16 17 18 19 20 1.4876 1.0286 1.0275 1.5477 1.5447 1.1128 1.1075 1.5532 1.1096 1.5464 1.1088 1.1106 1.5439 1.1095 1.1089 1.108 1.1061 1.1066 1.1056 1.1066 1.1066 -DE/DX = -0.0001|-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 = 0.0001|-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 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 3 3 21 3 3 3 4 4 8 1 1 1 2 2 6 2 2 2 5 5 11 4 4 4 7 7 13 3 3 3 15 15 16 5 5 5 18 18 19 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 21 22 22 4 8 9 8 9 9 2 6 10 6 10 10 5 11 12 11 12 12 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 112.3063 113.1698 110.6273 115.0093 108.8071 107.2802 109.1945 109.6545 106.5538 108.1527 113.3761 106.5873 112.5026 107.6729 108.2392 112.6945 110.3061 109.3654 108.8322 109.0622 106.3758 112.9577 109.1297 109.105 109.57 109.6526 106.1993 110.3962 112.0228 110.6085 108.0149 107.9784 107.6746 111.5643 110.9641 110.9729 107.793 107.7983 107.5767 -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 = 0.0001|-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 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 21 21 21 22 22 22 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 1 1 1 2 2 2 10 10 10 2 2 2 11 11 11 12 12 12 4 4 4 13 13 13 14 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 2 6 10 2 6 10 1 6 10 1 6 10 1 6 10 5 11 12 5 11 12 5 11 12 15 16 17 15 16 17 15 16 17 7 13 14 7 13 14 7 13 14 18 19 20 18 19 20 18 19 -58.9457 66.5404 -174.4779 174.9136 -59.6003 59.3814 -173.3658 60.6344 -58.5454 63.8054 -62.1944 178.6258 -51.1023 -177.1021 63.7181 174.1499 -63.9919 52.6687 -63.229 58.6292 175.2899 53.1745 175.0327 -68.3067 -64.8444 174.7367 54.6039 58.279 -62.1399 177.7274 177.128 56.7091 -63.4237 179.5471 57.4088 -58.2266 56.8593 -65.2791 179.0855 -58.7997 179.0619 63.4266 -179.9679 59.8141 -59.7371 -58.0768 -178.2948 62.1539 58.1133 -62.1047 -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 86.07090000000001 AuxInfo=1/0/N:7,6,5,4,2,3,1/rA:22NCCCCCCHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s3;s5;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.442332 0.000000 1.465373 1.537637 0.000000 3.826916 1.532189 2.563977 0.000000 4.965703 2.526593 3.912188 1.529513 0.000000 2.430541 2.555187 1.527272 3.104020 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-0.57077 -0.09135 -0.22989 -0.15135 -0.35080 -0.36225 -0.50685 -0.01851 -0.05809 0.14353 -0.14706 0.46561 -0.04204 -0.12267 0.04604 -0.19202 -0.36908 -0.08882 -0.14242 -0.26091 -0.14664 -0.30364 0.19573 -0.01267 -0.46283 -0.12903 0.66311 -0.99111 -1.12864 -0.93544 0.01964 0.12302 -0.55071 1.59598 -1.03677 0.73819 -0.16688 0.04443 0.31657 -0.09958 -0.66684 -0.09092 -0.26087 -0.10558 0.01136 0.09622 -0.14309 -0.15549 0.39572 -0.26937 0.03309 -0.04968 0.03168 0.03819 0.01915 0.02273 0.01694 -0.07097 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15941 0.83096 0.84637 0.78274 0.92311 1.15807 0.98047 0.15527 0.48407 0.18618 1.17428 0.81417 0.72688 0.60446 0.86339 0.90228 0.90581 0.05175 0.16698 0.16582 1.17436 0.81415 0.73419 0.53255 0.83291 0.83666 0.92433 0.03789 0.04420 0.21687 1.17426 0.81423 0.72597 0.59741 0.86836 0.89530 0.91149 0.03979 0.15991 0.18742 1.17426 0.81426 0.72598 0.59095 0.86390 0.89747 0.91376 0.04313 0.15319 0.18809 1.17425 0.81428 0.72937 0.66662 0.91718 0.89378 0.90965 0.24869 0.16045 0.21234 1.17422 0.81433 0.72660 0.66942 0.89480 0.90916 0.91883 0.16876 0.20214 0.22428 0.51813 0.30114 0.51567 0.26048 0.52377 0.25375 0.52078 0.27322 0.51874 0.28874 0.51951 0.27986 0.51923 0.27905 0.51410 0.27814 0.51665 0.26078 0.51529 0.27551 0.51631 0.26596 0.51563 0.27225 0.51571 0.27388 0.51061 0.24760 0.51262 0.23804 0.2099 -1.3801 -0.6325 1.5325 -44.6715 -50.7402 -44.9232 -4.3274 -1.6610 -1.3025 2.1068 -3.9619 1.8551 -4.3274 -1.6610 -1.3025 28.8922 0.6214 1.1305 -9.0574 -5.8272 -4.3396 4.7692 2.7709 -0.7522 -5.0038 -1352.5715 -260.0394 -100.7314 -27.5386 4.7443 -7.5321 0.3437 0.6688 -0.5712 -307.5161 -246.4677 -60.5649 -11.9396 -1.5778 4.8790 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:7,6,5,4,2,3,1/rA:22NCCCCCCHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s3;s5;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.458241 0.000000 1.487625 1.547680 0.000000 3.871301 1.544702 2.608224 0.000000 5.019503 2.573069 3.974837 1.546400 0.000000 2.541447 2.578324 1.553196 3.140318 4.597202 0.000000 6.386602 3.954261 5.182484 2.576309 1.543876 5.566658 0.000000 2.722075 1.112810 2.178100 2.180541 2.841692 2.830702 4.265273 0.000000 2.591399 1.107481 2.154092 2.182526 2.767451 3.509225 4.223066 1.779643 0.000000 2.094439 2.160832 1.109594 2.823491 4.219975 2.173114 5.271691 3.080002 2.479020 0.000000 4.268894 2.191914 2.906133 1.108850 2.174378 2.847238 2.788142 2.513330 3.103152 3.245674 0.000000 4.133744 2.181147 2.806001 1.110645 2.178701 3.415989 2.807757 3.096851 2.569278 2.567569 1.776939 0.000000 5.157681 2.792887 4.275184 2.178707 1.109471 4.787583 2.182194 2.606745 3.055753 4.767695 2.534463 3.092945 0.000000 5.064536 2.798744 4.219300 2.177993 1.108940 5.151513 2.182864 3.189144 2.534549 4.343401 3.088560 2.525511 1.774021 0.000000 2.852416 2.823267 2.199892 3.478155 4.741706 1.107974 5.763806 2.622570 3.808356 3.099006 3.053437 4.042439 4.673529 5.378840 0.000000 3.499891 2.877631 2.219099 2.851980 4.321315 1.106135 5.017015 3.251881 3.880023 2.517179 2.296225 2.995866 4.632090 5.014927 1.791422 0.000000 2.777549 3.536022 2.201581 4.160633 5.654600 1.106611 6.590668 3.823701 4.337806 2.539841 3.883504 4.270243 5.885681 6.153463 1.791391 1.786449 0.000000 7.219048 4.772051 6.115109 3.540179 2.204689 6.571850 1.105604 4.964557 4.897198 6.241384 3.806613 3.822448 2.530681 2.531923 6.690666 6.075060 7.619500 0.000000 6.590603 4.281550 5.327000 2.842939 2.197837 5.766695 1.106556 4.831632 4.471936 5.183240 3.147332 2.621547 3.108473 2.548996 6.157410 5.138332 6.701603 1.787323 0.000000 6.661612 4.276614 5.370316 2.842489 2.197978 5.440389 1.106597 4.465213 4.787746 5.544577 2.600638 3.174154 2.548493 3.108889 5.546308 4.761400 6.453422 1.787417 1.785661 0.000000 1.028560 2.682365 2.105350 4.172456 5.167386 2.842426 6.598458 2.507211 2.878661 2.977912 4.481495 4.667854 5.082338 5.267290 2.741815 3.861699 3.169977 7.360688 6.961420 6.820383 0.000000 1.027530 3.385126 2.114641 4.686302 5.938986 2.802299 7.241468 3.692071 3.541734 2.424498 4.994929 4.811057 6.130922 5.998783 3.217440 3.795280 2.615924 8.122501 7.365846 7.473164 1.690681 0.000000 6.0768217 0.9827960 0.8926529 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= 99 99 99 99 99 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 12753 LenC2= 2548 LenP2D= 9125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.63D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -291.706919154726 -291.784213258076 -0.077294103350 -291.962466071001 -0.178252812925 -291.962940329419 -0.000474258418 -291.964712739229 -0.001772409810 -291.964722337812 -0.000009598583 -291.964724057893 -0.000001720081 -291.964841014394 -0.000116956501 -291.964841087429 -0.000000073035 -291.964841087838 -0.000000000409 -291.964841093379 -0.000000005540 -291.964841093483 -0.000000000104 -291.964841093485 -0.000000000003 -291.964841093488 -0.000000000002 -291.964841093 14 2.907624432077e+02 -1.319752195427e+03 4.159099451377e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13754220. IVT= 49794 IEndB= 49794 NGot= 402653184 MDV= 389849616 LenX= 389849616 LenY= 389839175 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.25634128e-02 -5.42955233e-01 -2.48858353e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008781554 0.014872674 0.003900307 0.000561873 -0.005477861 0.008577080 -0.001604673 0.000827202 -0.010084985 0.001988962 0.007278855 -0.005938114 0.000114271 -0.003737929 0.003705163 -0.008019485 -0.012157644 0.004852209 -0.006355994 0.001139288 -0.001408794 0.002258717 0.000299514 -0.008337969 0.002264687 0.005370007 0.002384892 -0.001439016 0.000912263 0.007566845 0.000046788 -0.007842232 -0.002155352 -0.000708958 -0.001582133 0.007955894 0.001587054 0.002045253 -0.007706742 0.001245043 0.007728272 0.001793013 -0.000523804 0.001401562 -0.007387557 -0.005214049 -0.007852081 0.000306564 0.006364131 -0.001625202 0.002290051 -0.008034933 0.001431194 -0.001289128 -0.001037391 -0.001441855 0.007074247 -0.000700530 -0.007140686 -0.002097513 -0.002051679 0.005473098 -0.011270479 0.010477431 0.000078442 0.007270369 0.014872674 0.005579343 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -291.970797552098 -291.970810861345 -0.000013309247 -291.970810271492 0.000000589853 -291.970811262135 -0.000000990643 -291.970811269473 -0.000000007338 -291.970811270004 -0.000000000531 -291.970811270018 -0.000000000014 -291.970811270018 0.000000000000 -291.970811270 8 2.903077406086e+02 -1.310163744194e+03 4.114443464472e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13753102. IVT= 49794 IEndB= 49794 NGot= 402653184 MDV= 389849616 LenX= 389849616 LenY= 389839175 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= 5050 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 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 -13.962920 -9.920174 -9.884689 -9.882778 -9.880128 -9.876620 -9.876555 -0.794383 -0.711618 -0.666487 -0.626596 -0.571748 -0.516530 -0.502192 -0.432993 -0.410253 -0.394325 -0.375004 -0.359411 -0.355787 -0.342335 -0.329728 -0.309823 -0.293776 -0.282250 -0.279011 -0.268906 -0.266450 -0.168592 0.069744 0.096114 0.099577 0.112304 0.118796 0.127401 0.139941 0.148845 0.159648 0.160883 0.169224 0.179966 0.185386 0.188569 0.196404 0.205580 0.214693 0.219348 0.234694 0.243357 0.257293 0.272075 0.283002 0.295289 0.303927 0.329064 0.335411 0.349880 0.354949 0.369264 0.408745 0.418672 0.441709 0.453827 0.472275 0.502911 0.505764 0.527906 0.545991 0.610334 0.641585 0.743047 0.790336 0.862446 0.904865 0.941262 0.965816 0.982462 0.991617 1.011793 1.025924 1.049833 1.080070 1.085629 1.093424 1.120865 1.149370 1.153449 1.195700 1.214833 1.274528 1.318204 1.393128 1.500573 22.487667 22.569906 22.621811 22.648601 22.671234 22.687245 31.488243 22.049584 15.961218 15.958926 15.958339 15.957539 15.956912 15.957739 1.715552 1.364855 1.460446 1.399813 1.405093 1.356938 1.209533 1.174096 0.894763 1.152091 1.011936 1.105406 1.126975 1.056788 1.152461 1.110101 1.173304 1.118591 1.289210 1.051505 1.350110 1.674048 1.127655 0.968576 1.097544 1.110889 1.009160 1.212075 1.051498 0.941029 1.230078 1.110989 0.933164 1.117791 1.182064 1.157464 1.110950 1.216468 1.213222 1.303650 1.208077 1.618939 1.391165 1.407697 1.227695 1.460434 1.294595 1.295884 1.399735 1.956664 1.527213 1.600037 1.604967 1.856733 2.168466 2.386283 2.209984 2.749437 1.604844 1.952823 2.208686 1.773010 1.911678 2.108890 2.282565 3.104363 3.121330 3.125104 3.127409 2.780419 3.073708 2.920849 2.725167 2.844785 2.594822 2.564677 2.583300 2.568660 2.642398 2.644267 2.576723 2.654489 2.641022 2.844718 3.141563 2.954702 57.418041 57.412679 57.402065 57.388053 57.381052 57.372652 80.073203 2.903077406086D+02 PT352S 2017-04-26T09:50:05.000+02:00 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 N C C C C C C H H H H H H H H H H H H H H H -0.506639 -0.375817 -0.148115 -0.374158 -0.364984 -0.726592 -0.702547 0.180727 0.223854 0.222480 0.206000 0.192523 0.200632 0.201718 0.207760 0.222572 0.209201 0.217735 0.212112 0.210413 0.241786 0.249339 0.00000 -9.87662 -9.87656 -0.79438 -0.71162 -0.66649 -0.62660 -0.57175 -0.51653 -0.50219 -0.43299 -0.41025 -0.39433 -0.37500 -0.35941 -0.35579 -0.34233 -0.32973 -0.30982 -0.29378 -0.28225 -0.27901 -0.26891 -0.26645 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94 95 96 97 98 99 100 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15937 0.83109 0.83786 0.77742 0.93275 1.13966 0.98800 0.18507 0.48767 0.21561 1.17432 0.81419 0.72571 0.61614 0.85645 0.89892 0.89771 0.04787 0.17023 0.16355 1.17442 0.81417 0.73226 0.54625 0.82135 0.82533 0.91674 0.03783 0.03890 0.19846 1.17431 0.81425 0.72474 0.61218 0.85894 0.88835 0.90499 0.04265 0.15969 0.18296 1.17431 0.81428 0.72442 0.60887 0.85220 0.88832 0.90831 0.04355 0.15365 0.18590 1.17430 0.81432 0.72767 0.67916 0.91170 0.88044 0.90387 0.24467 0.15603 0.21665 1.17426 0.81436 0.72486 0.68468 0.88478 0.90155 0.91242 0.16915 0.20425 0.22628 0.51256 0.31526 0.51153 0.26726 0.51814 0.27771 0.51516 0.28698 0.51301 0.30260 0.51408 0.29147 0.51404 0.28848 0.50947 0.28837 0.51145 0.26720 0.51096 0.28194 0.51142 0.27312 0.51092 0.27914 0.51092 0.28051 0.50299 0.24537 0.50439 0.23595 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 N C C C C C C H H H H H H H H H H H H H H H -0.554513 -0.365085 -0.105711 -0.363059 -0.353818 -0.708817 -0.696596 0.172177 0.221210 0.204147 0.197860 0.184389 0.194448 0.197484 0.202165 0.221347 0.207103 0.215463 0.209937 0.208568 0.251640 0.259662 0.00000 1.57860927e-01 -4.20593928e-01 -2.27947855e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4012 -1.0690 -0.5794 1.2804 -43.5697 -50.3935 -45.1752 -2.7823 -1.4279 -1.4595 2.8098 -4.0140 1.2042 -2.7823 -1.4279 -1.4595 32.1054 2.0097 1.6509 -7.2299 -0.7799 -2.4263 5.1611 3.3345 -0.9430 -5.1669 -1366.7645 -275.2370 -100.9531 -6.9090 12.0010 -4.3444 0.1395 1.6214 -0.1699 -310.6154 -253.0106 -62.5315 -12.1758 -1.9813 6.2554 0 -291.9708113 3.27E-9 5.308E-5 2.0890057,-2.9843214,0.8953157,-2.068588,-1.0615929,-1.0850659 C01 [X(C6H15N1)] 0.1578609 -0.4205939 -0.2279479 @ -0.000124851 -0.000104079 0.000080522 0.000156533 0.000041479 -0.000085861 0.000040401 0.000184767 0.000026732 -0.000079551 -0.000138326 0.000093669 0.000042384 0.000100684 -0.000049860 -0.000049087 -0.000002650 -0.000056100 -0.000005554 -0.000057680 0.000022843 -0.000002533 0.000004364 0.000039544 -0.000045432 0.000007741 0.000001463 0.000001170 -0.000021973 -0.000035794 -0.000002499 0.000043366 -0.000022258 0.000003124 0.000025453 -0.000024482 -0.000004798 -0.000031948 0.000010929 -0.000013806 -0.000020974 0.000011533 -0.000017971 0.000000282 0.000002923 0.000021348 -0.000058927 0.000011134 0.000028574 -0.000026570 0.000027256 -0.000023099 0.000012811 -0.000008948 -0.000007044 0.000006327 -0.000006351 -0.000012583 0.000009035 -0.000014025 0.000032671 0.000011122 -0.000020475 0.000062603 0.000015698 -0.000004395 86.07090000000001 AuxInfo=1/0/N:7,6,5,4,2,3,1/rA:22NCCCCCCHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s3;s5;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000021405 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 86.07090000000001 0 1 AuxInfo=1/0/N:7,6,5,4,2,3,1/rA:22NCCCCCCHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s3;s5;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-445.inp" -scrdir="/scratch/" chk=000021405-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 000021405 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 (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| 0.000147 0.000051 0.007847 0.002431 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.820335e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 316.4408437947 100 228 100 29 29 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 22 22 22 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 86.07090000000001 AuxInfo=1/0/N:7,6,5,4,2,3,1/rA:22NCCCCCCHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s3;s5;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.458241 0.000000 1.487626 1.547680 0.000000 3.871302 1.544702 2.608224 0.000000 5.019503 2.573069 3.974837 1.546399 0.000000 2.541447 2.578324 1.553195 3.140318 4.597202 0.000000 6.386602 3.954261 5.182483 2.576308 1.543876 5.566657 0.000000 2.722074 1.112810 2.178101 2.180542 2.841693 2.830702 4.265273 0.000000 2.591399 1.107482 2.154092 2.182526 2.767450 3.509225 4.223066 1.779644 0.000000 2.094439 2.160833 1.109594 2.823492 4.219975 2.173113 5.271691 3.080003 2.479020 0.000000 4.268894 2.191913 2.906132 1.108850 2.174377 2.847237 2.788142 2.513330 3.103152 3.245674 0.000000 4.133744 2.181147 2.806000 1.110646 2.178701 3.415988 2.807757 3.096851 2.569278 2.567568 1.776939 0.000000 5.157681 2.792887 4.275184 2.178707 1.109471 4.787582 2.182194 2.606745 3.055753 4.767696 2.534463 3.092946 0.000000 5.064536 2.798745 4.219300 2.177992 1.108940 5.151512 2.182863 3.189144 2.534549 4.343401 3.088560 2.525511 1.774021 0.000000 2.852416 2.823266 2.199892 3.478156 4.741706 1.107975 5.763805 2.622570 3.808356 3.099007 3.053437 4.042439 4.673529 5.378840 0.000000 3.499892 2.877631 2.219099 2.851980 4.321314 1.106135 5.017015 3.251881 3.880023 2.517180 2.296224 2.995866 4.632090 5.014926 1.791422 0.000000 2.777550 3.536022 2.201581 4.160633 5.654600 1.106611 6.590668 3.823701 4.337807 2.539841 3.883504 4.270243 5.885681 6.153463 1.791392 1.786449 0.000000 7.219048 4.772051 6.115109 3.540179 2.204689 6.571850 1.105604 4.964557 4.897197 6.241385 3.806613 3.822449 2.530681 2.531923 6.690666 6.075059 7.619500 0.000000 6.590603 4.281550 5.326999 2.842939 2.197836 5.766694 1.106556 4.831632 4.471935 5.183240 3.147332 2.621547 3.108473 2.548996 6.157410 5.138332 6.701604 1.787323 0.000000 6.661612 4.276615 5.370316 2.842489 2.197978 5.440389 1.106597 4.465213 4.787746 5.544577 2.600638 3.174154 2.548493 3.108889 5.546308 4.761400 6.453422 1.787417 1.785661 0.000000 1.028560 2.682365 2.105351 4.172457 5.167386 2.842426 6.598457 2.507211 2.878662 2.977912 4.481495 4.667854 5.082339 5.267290 2.741815 3.861699 3.169977 7.360688 6.961421 6.820383 0.000000 1.027530 3.385126 2.114641 4.686302 5.938986 2.802299 7.241468 3.692071 3.541734 2.424498 4.994928 4.811057 6.130922 5.998783 3.217440 3.795280 2.615924 8.122501 7.365846 7.473164 1.690681 0.000000 C6H15N 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 86.07090000000001 AuxInfo=1/0/N:7,6,5,4,2,3,1/rA:22NCCCCCCHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s3;s5;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 6.0768213 0.9827961 0.8926530 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 12753 LenC2= 2548 LenP2D= 9125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.63D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -291.728925595464 -291.800783873565 -0.071858278101 -291.968704887659 -0.167921014094 -291.968876155588 -0.000171267929 -291.970656022841 -0.001779867253 -291.970664431713 -0.000008408872 -291.970666163123 -0.000001731410 -291.970815177945 -0.000149014822 -291.970815292258 -0.000000114313 -291.970815292789 -0.000000000531 -291.970815298402 -0.000000005613 -291.970815298585 -0.000000000183 -291.970815298592 -0.000000000007 -291.970815299 13 2.903077332474e+02 -1.310163726815e+03 4.114443344744e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13753274. IVT= 49966 IEndB= 49966 NGot= 939524096 MDV= 926720356 LenX= 926720356 LenY= 926709915 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= 5050 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13753496. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.98D-15 1.45D-09 XBig12= 6.03D+01 1.98D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.98D-15 1.45D-09 XBig12= 2.45D+00 4.21D-01. 66 vectors produced by pass 2 Test12= 2.98D-15 1.45D-09 XBig12= 3.65D-03 9.17D-03. 64 vectors produced by pass 3 Test12= 2.98D-15 1.45D-09 XBig12= 3.47D-07 5.91D-05. 19 vectors produced by pass 4 Test12= 2.98D-15 1.45D-09 XBig12= 9.89D-12 3.87D-07. 3 vectors produced by pass 5 Test12= 2.98D-15 1.45D-09 XBig12= 4.34D-16 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 284 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.458 -1.102 68.600 -0.327 -1.338 63.791 111.790 -2.695 106.665 -1.173 -2.303 107.914 (Enter /mnt/data/applications/G09/g09/l716.exe) PT422.900S 2017-04-26T09:51:53.000+02:00 -13.96292 -9.92017 -9.88469 -9.88278 -9.88013 -9.87662 -9.87656 -0.79438 -0.71162 -0.66649 -0.62660 -0.57175 -0.51653 -0.50219 -0.43299 -0.41025 -0.39432 -0.37500 -0.35941 -0.35579 -0.34234 -0.32973 -0.30982 -0.29378 -0.28225 -0.27901 -0.26891 -0.26645 -0.16859 0.06975 0.09611 0.09958 0.11230 0.11880 0.12740 0.13994 0.14885 0.15965 0.16088 0.16922 0.17997 0.18539 0.18857 0.19640 0.20558 0.21469 0.21935 0.23469 0.24336 0.25729 0.27207 0.28300 0.29529 0.30393 0.32906 0.33541 0.34988 0.35495 0.36927 0.40875 0.41867 0.44171 0.45383 0.47227 0.50291 0.50576 0.52791 0.54599 0.61033 0.64159 0.74304 0.79034 0.86244 0.90486 0.94126 0.96582 0.98246 0.99162 1.01179 1.02592 1.04983 1.08007 1.08563 1.09342 1.12086 1.14937 1.15345 1.19570 1.21483 1.27453 1.31821 1.39313 1.50057 22.48767 22.56991 22.62181 22.64860 22.67123 22.68724 31.48824 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 N C C C C C C H H H H H H H H H H H H H H H -0.554521 -0.365155 -0.105638 -0.363033 -0.353847 -0.708830 -0.696585 0.172191 0.221220 0.204135 0.197856 0.184389 0.194454 0.197488 0.202162 0.221346 0.207101 0.215463 0.209935 0.208566 0.251640 0.259663 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 N C C C C C C -0.043219 0.028256 0.098497 0.019213 0.038095 -0.078221 -0.062621 0.00000 1.62608290e-01 4.10445028e-01 2.42606072e-01 8.74577715e+01 -1.10225252e+00 6.85995524e+01 -3.26927712e-01 -1.33848400e+00 6.37906293e+01 -27.4826 -0.0005 -0.0004 0.0005 15.4990 23.8583 67.1837 78.5602 124.4004 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 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 67.0446 78.4234 124.3887 143.8531 229.8328 236.2959 247.2135 293.1419 315.3958 417.0427 425.1178 488.4620 659.8367 730.4094 780.6357 823.0867 892.5644 901.8753 946.3912 985.5319 1017.7859 1042.0170 1078.0394 1083.8818 1138.3120 1157.8997 1194.8456 1232.0286 1265.2038 1283.4846 1291.1092 1322.2553 1329.0307 1353.1860 1367.3886 1380.9416 1389.9525 1456.9765 1467.0172 1470.0928 1476.6434 1477.6656 1478.4112 1487.3799 1634.8294 2944.3732 2956.4395 2961.1155 2968.1511 2971.1566 2978.6906 2997.6756 3019.1580 3040.7235 3060.1778 3062.6986 3067.7967 3070.6424 3415.4598 3541.3658 1.7600 2.4542 2.8280 1.8930 1.0924 1.1192 1.1582 2.4752 2.8545 2.0497 2.3148 2.4700 1.4633 1.0839 1.3111 2.1035 1.7612 1.2510 1.7070 1.2224 1.9328 2.3886 2.3521 1.8052 2.1390 2.2189 1.6951 1.4053 1.3031 1.2490 1.0666 1.3573 1.3090 1.5515 1.4836 1.2243 1.2204 1.0698 1.0726 1.0627 1.0608 1.0426 1.0599 1.0845 1.0925 1.0655 1.0589 1.0365 1.0596 1.0370 1.0820 1.0966 1.0994 1.1014 1.0994 1.0990 1.1007 1.0992 1.0444 1.0960 0.0047 0.0089 0.0258 0.0231 0.0340 0.0368 0.0417 0.1253 0.1673 0.2100 0.2465 0.3472 0.3754 0.3407 0.4707 0.8396 0.8267 0.5995 0.9008 0.6995 1.1796 1.5281 1.6105 1.2495 1.6330 1.7528 1.4259 1.2568 1.2290 1.2122 1.0476 1.3982 1.3623 1.6739 1.6343 1.3756 1.3892 1.3380 1.3600 1.3531 1.3628 1.3413 1.3649 1.4135 1.7204 5.4425 5.4532 5.3545 5.5003 5.3934 5.6562 5.8060 5.9047 5.9998 6.0658 6.0739 6.1035 6.1064 7.1783 8.0987 0.3510 0.4764 0.2685 0.3084 7.2467 45.6870 0.6413 1.3033 13.4047 15.7590 0.9653 3.3737 223.1092 11.3747 0.2722 3.0419 5.4373 3.7870 0.2780 2.3439 5.0367 3.1766 4.0393 7.0855 6.6723 21.2908 0.3709 4.4162 4.7747 0.4465 0.3988 6.3959 2.2690 2.9109 9.4291 18.2201 13.5960 0.9292 0.4294 2.4507 6.1462 11.7170 9.4059 17.2881 36.2184 12.2662 6.4441 24.6585 72.0745 32.5491 52.6849 0.2052 3.8622 64.8541 58.1792 54.7339 105.0009 53.0699 5.0027 0.4689 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.01 0.10 0.00 -0.03 -0.01 0.01 -0.03 -0.01 0.01 0.02 0.05 0.00 -0.06 -0.13 -0.05 0.02 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