Gaussian 09 GINC-KIMIK2068 CBGUSER 000066071 EM64L-G09RevD.01 31-May-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 76.0562 0 1 AuxInfo=1/0/N:6,4,5,3,2,1/rA:18NNCCCCHHHHHHHHHHHH/rB:;s1;s1;s2s3;s4;s3;s3;s1;s4;s4;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22848.inp" -scrdir="/scratch/" chk=000066071.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 000066071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 0 0 0 0 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 3 4 9 5 17 18 5 7 8 6 10 11 12 13 14 15 16 1.4589 1.4558 1.0196 1.4587 1.0194 1.0192 1.5258 1.0972 1.0975 1.5167 1.0961 1.0963 1.0962 1.0958 1.0954 1.0954 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 5 5 17 1 1 1 5 5 7 1 1 1 6 6 10 2 2 2 3 3 12 4 4 4 14 14 15 1 1 1 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 4 9 9 17 18 18 5 7 8 7 8 8 6 10 11 10 11 11 3 12 13 12 13 13 14 15 16 15 16 16 110.8716 109.7726 109.7592 109.6999 109.3558 106.2562 110.1649 109.8802 110.009 109.4221 109.4964 107.8294 110.1376 110.3184 110.6426 108.7348 108.98 107.9698 110.1737 109.0687 108.9777 110.5489 110.328 107.6865 111.321 111.2466 110.1953 108.2192 107.8503 107.874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 9 9 9 3 3 3 9 9 9 17 17 17 18 18 18 1 1 1 7 7 7 8 8 8 1 1 1 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 7 8 5 7 8 6 10 11 6 10 11 3 12 13 3 12 13 2 12 13 2 12 13 2 12 13 14 15 16 14 15 16 14 15 16 -178.4584 60.9125 -57.6541 -57.0224 -177.6516 63.7819 -179.6825 -59.6443 59.7652 58.8736 178.9118 -61.6787 -60.8523 60.6586 177.9682 -177.0153 -55.5044 61.8051 179.2511 58.6252 -60.3792 -59.845 179.5291 60.5248 58.14 -62.486 178.5097 -60.9189 59.8686 179.4657 178.0899 -61.1226 58.4745 60.6282 -178.5843 -58.9872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 93 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8940 LenC2= 1781 LenP2D= 6551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.24D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00358 0.00546 0.00773 0.00919 0.01936 0.02521 0.04369 0.04417 0.04655 0.05629 0.05655 0.05666 0.05740 0.05766 0.09103 0.09306 0.09369 0.11876 0.12677 0.12723 0.12827 0.15948 0.15994 0.16012 0.16212 0.16703 0.21819 0.22116 0.22673 0.25425 0.29850 0.30995 0.33730 0.34018 0.34020 0.34103 0.34153 0.34186 0.34213 0.34304 0.34331 0.37026 0.37671 0.41720 0.44442 0.44638 0.44883 RFO step: Lambda=-5.59125010D-08. 1 2 0.00068800 0.00000043 0.00000169 0.00000165 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.79080 2.79454 1.94797 2.78555 1.93542 1.93301 2.91179 2.08937 2.12249 2.90744 2.09375 2.11788 2.11835 2.08735 2.09266 2.08636 2.08824 2.00569 1.94508 1.94018 1.99757 2.00643 1.96182 1.93306 1.90092 1.97150 1.89387 1.90301 1.85863 1.93636 1.88183 1.96532 1.91173 1.90949 1.85676 1.92700 1.98822 1.89914 1.89499 1.89058 1.86063 1.93983 1.92416 1.93544 1.88574 1.87942 1.89767 3.08921 1.00775 -1.05354 -0.96688 -3.04835 1.17355 3.12977 -1.06004 0.98290 0.90020 2.99357 -1.24667 -1.11955 1.01791 3.09092 2.85394 -1.29179 0.78122 3.09387 0.90266 -1.11139 -1.10360 2.98837 0.97432 0.91411 -1.27710 2.99203 -1.08631 1.00421 3.10684 3.12142 -1.07125 1.03138 1.09244 -3.10022 -0.99759 0.00000 0.00007 0.00002 0.00003 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00003 -0.00004 0.00003 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00015 0.00009 0.00008 0.00017 0.00001 0.00003 0.00002 0.00001 -0.00002 -0.00007 0.00004 0.00003 -0.00007 -0.00001 0.00000 -0.00001 -0.00003 -0.00036 -0.00020 -0.00015 -0.00048 -0.00057 -0.00012 -0.00011 0.00002 -0.00012 -0.00013 0.00028 0.00007 -0.00015 -0.00018 0.00000 0.00019 0.00022 -0.00008 -0.00013 -0.00018 -0.00001 0.00027 -0.00012 0.00017 -0.00011 -0.00011 -0.00003 0.00002 0.00004 0.00020 0.00061 0.00082 0.00080 -0.00009 0.00013 0.00011 0.00055 0.00059 0.00038 0.00126 0.00130 0.00109 -0.00206 -0.00192 -0.00183 -0.00077 -0.00063 -0.00054 0.00037 0.00049 0.00020 0.00024 0.00036 0.00007 0.00040 0.00052 0.00023 -0.00001 -0.00014 0.00002 0.00017 0.00005 0.00021 0.00003 -0.00009 0.00006 0.00003 0.00023 0.00002 0.00014 0.00006 0.00007 0.00004 0.00000 -0.00004 -0.00003 -0.00001 -0.00004 -0.00005 0.00000 0.00003 -0.00004 -0.00001 -0.00002 -0.00013 -0.00006 -0.00005 -0.00005 -0.00006 -0.00001 -0.00011 0.00017 0.00009 -0.00009 -0.00005 -0.00002 0.00007 -0.00007 0.00002 0.00000 0.00000 0.00000 0.00008 -0.00011 -0.00007 0.00013 -0.00003 -0.00002 -0.00011 0.00015 -0.00002 -0.00003 0.00004 0.00015 0.00012 0.00015 -0.00007 -0.00011 -0.00008 0.00011 0.00017 0.00018 0.00037 0.00042 0.00044 -0.00030 -0.00033 -0.00039 -0.00010 -0.00013 -0.00020 -0.00046 -0.00051 -0.00052 -0.00054 -0.00060 -0.00060 -0.00060 -0.00065 -0.00066 0.00028 0.00017 0.00024 0.00019 0.00008 0.00015 0.00018 0.00007 0.00014 0.00018 0.00032 0.00010 0.00031 0.00008 0.00009 0.00006 0.00001 -0.00007 -0.00010 0.00002 -0.00001 -0.00012 -0.00001 0.00003 -0.00005 -0.00004 -0.00037 -0.00033 -0.00022 -0.00053 -0.00062 -0.00018 -0.00012 -0.00009 0.00005 -0.00004 0.00019 0.00002 -0.00016 -0.00010 -0.00007 0.00021 0.00021 -0.00007 -0.00012 -0.00010 -0.00013 0.00021 0.00001 0.00015 -0.00013 -0.00022 0.00012 -0.00001 0.00001 0.00023 0.00076 0.00094 0.00095 -0.00016 0.00003 0.00003 0.00066 0.00075 0.00056 0.00163 0.00172 0.00153 -0.00235 -0.00225 -0.00222 -0.00087 -0.00077 -0.00074 -0.00010 -0.00003 -0.00032 -0.00031 -0.00024 -0.00053 -0.00020 -0.00014 -0.00043 0.00027 0.00003 0.00026 0.00037 0.00013 0.00036 0.00021 -0.00003 0.00020 2.79098 2.79487 1.94807 2.78586 1.93550 1.93311 2.91185 2.08938 2.12243 2.90734 2.09377 2.11787 2.11823 2.08734 2.09269 2.08632 2.08820 2.00532 1.94475 1.93996 1.99703 2.00581 1.96164 1.93294 1.90083 1.97155 1.89383 1.90320 1.85865 1.93620 1.88172 1.96525 1.91194 1.90970 1.85669 1.92687 1.98812 1.89901 1.89520 1.89060 1.86078 1.93970 1.92394 1.93557 1.88573 1.87943 1.89791 3.08997 1.00869 -1.05259 -0.96704 -3.04832 1.17359 3.13043 -1.05929 0.98346 0.90183 2.99530 -1.24514 -1.12190 1.01566 3.08871 2.85307 -1.29256 0.78049 3.09378 0.90264 -1.11171 -1.10391 2.98813 0.97379 0.91390 -1.27724 2.99160 -1.08604 1.00424 3.10709 3.12178 -1.07112 1.03174 1.09265 -3.10025 -0.99739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000016 0.002029 0.000688 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.175514e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 3 4 9 5 17 18 5 7 8 6 10 11 12 13 14 15 16 1.4768 1.4788 1.0308 1.474 1.0242 1.0229 1.5409 1.1056 1.1232 1.5386 1.108 1.1207 1.121 1.1046 1.1074 1.1041 1.105 -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 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 3 3 4 5 5 17 1 1 1 5 5 7 1 1 1 6 6 10 2 2 2 3 3 12 4 4 4 14 14 15 1 1 1 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 4 9 9 17 18 18 5 7 8 7 8 8 6 10 11 10 11 11 3 12 13 12 13 13 14 15 16 15 16 16 114.9178 111.445 111.1639 114.4522 114.9602 112.4041 110.7562 108.9147 112.9586 108.5106 109.0346 106.4916 110.9454 107.8208 112.6048 109.5339 109.4054 106.3846 110.4088 113.9168 108.8128 108.5751 108.3225 106.6064 111.1438 110.2462 110.8927 108.0449 107.6828 108.7287 -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 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 4 4 4 9 9 9 3 3 3 9 9 9 17 17 17 18 18 18 1 1 1 7 7 7 8 8 8 1 1 1 10 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 7 8 5 7 8 6 10 11 6 10 11 3 12 13 3 12 13 2 12 13 2 12 13 2 12 13 14 15 16 14 15 16 14 15 176.9988 57.7396 -60.3632 -55.3982 -174.6575 67.2397 179.3226 -60.7359 56.3162 51.5777 171.5191 -71.4287 -64.1453 58.3219 177.0969 163.5186 -74.0142 44.7609 177.2658 51.7189 -63.6782 -63.2318 171.2212 55.8242 52.3745 -73.1724 171.4305 -62.2412 57.5369 178.0086 178.8439 -61.3779 59.0937 62.5922 -177.6296 -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 76.0562 AuxInfo=1/0/N:6,4,5,3,2,1/rA:18NNCCCCHHHHHHHHHHHH/rB:;s1;s1;s2s3;s4;s3;s3;s1;s4;s4;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.729627 0.000000 1.458921 2.447649 0.000000 1.455799 4.847269 2.400246 0.000000 2.447686 1.458713 1.525782 3.750281 0.000000 2.437214 6.140554 3.742576 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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 H 1S|2S|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 1.15937 0.83094 0.84004 0.75738 0.90773 1.00690 1.13829 0.06641 0.22585 0.31812 1.15941 0.83100 0.84678 0.78731 0.91862 1.01756 1.12332 0.15458 0.27343 0.41447 1.17430 0.81422 0.73664 0.59159 0.82271 0.88090 0.94959 0.02730 0.12165 0.24424 1.17428 0.81429 0.73513 0.58428 0.83351 0.87566 0.94722 0.02253 0.11672 0.23543 1.17429 0.81424 0.73429 0.60841 0.81598 0.88390 0.94866 0.06608 0.13880 0.24090 1.17421 0.81431 0.72706 0.66867 0.88987 0.90907 0.92794 0.15984 0.19914 0.22550 0.51719 0.24369 0.52273 0.31148 0.51407 0.25445 0.52063 0.26312 0.52309 0.29596 0.52435 0.30560 0.51843 0.24212 0.51564 0.28319 0.51227 0.25201 0.51461 0.27553 0.51155 0.24105 0.51195 0.22441 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2.171867 5.162725 2.781596 1.120736 4.224228 2.183804 3.088901 2.641090 2.562700 1.784427 0.000000 2.660975 2.183850 2.175148 4.083500 1.120982 4.991568 3.080292 2.594234 2.407056 4.625911 4.416321 0.000000 2.745475 2.107847 2.159726 4.110405 1.104576 5.077089 2.444848 3.083994 3.044843 4.251190 4.736227 1.784500 0.000000 2.780244 6.456683 4.163381 2.196041 5.129560 1.107389 4.717785 4.433723 2.515888 3.105258 2.552802 4.914663 5.344707 0.000000 2.728277 6.411677 4.127656 2.182141 5.050294 1.104056 4.346099 4.759945 2.944010 2.525095 3.104217 5.110936 4.923533 1.789608 0.000000 3.446890 7.134757 4.670005 2.191096 5.923979 1.105048 4.841437 4.940565 3.689718 2.520519 2.512480 6.016658 6.062812 1.786293 1.795423 0.000000 4.121546 1.024178 2.776901 5.188234 2.114611 6.523586 3.157440 2.531066 4.286523 5.419968 5.165856 2.539659 2.998483 6.645484 6.840777 7.355371 0.000000 4.577213 1.022906 3.388557 5.850270 2.119366 7.060194 3.598846 3.674126 4.771576 5.977717 6.126413 2.637614 2.385888 7.242915 7.116684 7.987703 1.701136 0.000000 15.7061724 1.1769701 1.1339077 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= 83 83 83 83 83 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8940 LenC2= 1777 LenP2D= 6509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.57D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 83 83 83 83 83 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -268.539220492160 -268.590066314258 -0.050845822098 -268.722862927430 -0.132796613172 -268.724231529771 -0.001368602341 -268.725838833506 -0.001607303736 -268.725843896645 -0.000005063138 -268.725846457763 -0.000002561118 -268.726021748036 -0.000175290273 -268.726021792159 -0.000000044123 -268.726021792720 -0.000000000561 -268.726021796663 -0.000000003944 -268.726021796683 -0.000000000020 -268.726021796694 -0.000000000010 -268.726021796692 0.000000000001 -268.726021797 14 2.677653975054e+02 -1.125054494222e+03 3.386136217231e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7323334. IVT= 40762 IEndB= 40762 NGot= 402653184 MDV= 396238188 LenX= 396238188 LenY= 396230691 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.25915673e-02 1.11326279e-01 -9.70628512e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002579375 0.000846565 0.011730701 -0.013043179 -0.006231799 0.001273541 -0.007250507 0.011846903 0.004110185 0.010656087 0.006799473 0.002200982 0.001910829 -0.001472414 0.003478157 0.008365297 -0.000434762 0.001564815 -0.000720565 -0.001991254 0.004238722 -0.005304363 -0.012646790 -0.010575829 0.001027378 0.009220722 -0.005968898 -0.003719578 -0.003790075 0.005065052 0.001502510 -0.013075496 -0.009690924 0.010520664 0.011645421 -0.009843682 0.003228005 0.001975495 0.004734659 0.000878336 0.004769276 -0.005792115 -0.001219110 0.003476522 0.004230940 0.006868807 -0.003333587 -0.000983928 0.000080377 -0.011468821 -0.005759642 -0.011201612 0.003864621 0.005987264 0.013075496 0.006741694 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -268.733957134071 -268.733991063169 -0.000033929098 -268.733990796071 0.000000267098 -268.733991411842 -0.000000615771 -268.734104518973 -0.000113107131 -268.734104556930 -0.000000037957 -268.734104556339 0.000000000591 -268.734104558855 -0.000000002517 -268.734104558889 -0.000000000034 -268.734104558902 -0.000000000013 -268.734104559 10 2.673102179257e+02 -1.116744798044e+03 3.348179343793e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322414. IVT= 40762 IEndB= 40762 NGot= 402653184 MDV= 396238188 LenX= 396238188 LenY= 396230691 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= 3570 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 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 -13.969282 -13.966678 -9.913065 -9.911574 -9.906175 -9.879080 -0.814066 -0.786434 -0.673265 -0.616944 -0.537290 -0.532356 -0.446843 -0.416409 -0.407937 -0.379341 -0.374019 -0.369826 -0.321206 -0.314339 -0.301280 -0.297306 -0.286548 -0.169768 -0.157309 0.063909 0.079584 0.102882 0.108121 0.126573 0.136922 0.150021 0.158984 0.168790 0.176864 0.182086 0.193679 0.198367 0.207562 0.219319 0.233890 0.240853 0.265349 0.280452 0.299360 0.306657 0.317321 0.349796 0.359765 0.377794 0.391498 0.441103 0.476128 0.507020 0.510215 0.589367 0.615950 0.657843 0.752788 0.785250 0.853405 0.875286 0.919697 0.949897 0.967382 0.983358 0.994633 1.001633 1.049036 1.079450 1.089516 1.133018 1.136801 1.156103 1.240040 1.261617 1.376226 1.531193 22.505066 22.566826 22.627704 22.646581 31.462984 31.512978 22.049349 22.050379 15.959863 15.960031 15.958902 15.957199 1.725937 1.820160 1.446583 1.579486 1.364240 1.406522 1.159164 1.187622 1.133259 1.152199 1.122579 1.302178 1.236701 1.135392 1.166687 1.376038 1.167751 1.598008 1.638880 1.232447 1.098767 1.050888 1.155700 1.032004 1.098853 1.275485 1.302355 1.077886 1.171121 1.008723 1.177915 1.295922 1.445542 1.261570 1.471967 1.548822 1.371538 1.293593 1.139358 1.110666 1.243230 2.021028 2.375238 1.736300 1.435101 2.953349 2.734231 2.023438 2.183243 2.020233 1.991327 2.069877 2.340790 2.409427 2.452541 3.075893 3.103652 3.192523 2.935450 2.817269 3.027584 2.793880 2.551346 2.575478 2.586791 2.683855 2.569779 2.592174 2.757497 2.820457 3.108465 3.488481 57.405466 57.411562 57.380905 57.380399 80.074020 80.073697 2.673102179257D+02 PT315.600S 2017-05-31T01:50:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C H H H H H H H H H H H H -0.251033 -0.526477 -0.363144 -0.339054 -0.425538 -0.695618 0.239112 0.165793 0.231483 0.216252 0.180943 0.170049 0.239444 0.201169 0.235727 0.209860 0.247391 0.263641 0.00000 -9.87908 -0.81407 -0.78643 -0.67327 -0.61694 -0.53729 -0.53236 -0.44684 -0.41641 -0.40794 -0.37934 -0.37402 -0.36983 -0.32121 -0.31434 -0.30128 -0.29731 -0.28655 -0.16977 -0.15731 0.06391 0.07958 0.10288 0.10812 0.12657 0.13692 0.15002 0.15898 0.16879 0.17686 0.18209 0.19368 0.19837 0.20756 0.21932 0.23389 0.24085 0.26535 0.28045 0.29936 0.30666 0.31732 0.34980 0.35977 0.37779 0.39150 0.44110 0.47613 0.50702 0.51022 0.58937 0.61595 0.65784 0.75279 0.78525 0.85340 0.87529 0.91970 0.94990 0.96738 0.98336 0.99463 1.00163 1.04904 1.07945 1.08952 1.13302 1.13680 1.15610 1.24004 1.26162 1.37623 1.53119 22.50507 22.56683 22.62770 22.64658 31.46298 31.51298 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 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 -13.96928 -13.96668 -9.91306 -9.91157 -9.90618 -9.87908 -0.81407 -0.78643 -0.67327 -0.61694 -0.53729 -0.53236 -0.44684 -0.41641 -0.40794 -0.37934 -0.37402 -0.36983 -0.32121 -0.31434 -0.30128 -0.29731 -0.28655 -0.16977 -0.15731 0.06391 0.07958 0.10288 0.10812 0.12657 0.13692 0.15002 0.15898 0.16879 0.17686 0.18209 0.19368 0.19837 0.20756 0.21932 0.23389 0.24085 0.26535 0.28045 0.29936 0.30666 0.31732 0.34980 0.35977 0.37779 0.39150 0.44110 0.47613 0.50702 0.51022 0.58937 0.61595 0.65784 0.75279 0.78525 0.85340 0.87529 0.91970 0.94990 0.96738 0.98336 0.99463 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-0.00776 0.07082 -0.05935 -0.03800 -0.01323 -0.07603 0.03613 0.00631 -0.02023 0.05859 -0.01166 0.06220 -0.06720 -0.03139 0.04513 0.00546 0.01178 -0.02958 -0.03092 0.00393 -0.02991 0.02986 0.05941 0.00892 0.01612 0.01146 -0.06139 -0.00220 0.00746 -0.01834 0.01285 -0.00156 0.01852 -0.15152 0.19790 0.00762 -0.20209 0.15347 0.13214 0.01554 -0.06472 0.14654 0.02974 0.95338 -0.33965 0.57723 -0.44759 0.03832 0.28279 0.12903 -0.02237 0.00800 -0.13806 0.01023 0.11907 0.27336 0.49220 0.09886 0.00444 -0.00463 0.00473 -0.00402 -0.00415 -0.00241 0.00021 0.00153 0.00017 0.00047 0.00136 0.00038 -0.00299 0.01087 0.01379 -0.03017 -0.00843 0.01368 0.11858 -0.06328 -0.06358 -0.00446 0.09143 -0.05291 0.00545 -0.01470 -0.00909 0.08061 -0.05187 -0.03176 0.01814 -0.76068 0.40674 -0.13282 -0.05167 1.06504 -0.45601 1.08449 -0.50938 -0.06874 0.38239 -0.12198 0.22100 -0.61679 -0.34581 -0.00567 0.23523 -0.21524 0.52079 0.11770 0.09685 0.03012 -0.18157 -0.22290 0.07217 -0.14416 0.21682 -0.20789 -0.19916 -0.21731 0.55422 -0.29342 -0.75656 0.90145 -0.32784 -0.70389 -1.00568 -0.39296 -0.09691 -1.80890 0.47309 -0.52678 0.46818 0.30540 -0.00683 -0.12413 -0.11116 0.05010 -0.02022 0.20768 -0.48988 -0.35176 0.11736 0.14291 -0.05412 0.01001 0.02486 -0.03011 -0.07330 -0.00888 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 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 H 1S 2S 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 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 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 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 H 1S|2S|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 1.15937 0.83102 0.83435 0.75889 0.89552 1.00022 1.14563 0.08109 0.23820 0.34602 1.15928 0.83127 0.82931 0.75893 0.91538 1.07431 1.09329 0.17716 0.37140 0.37169 1.17436 0.81426 0.73605 0.59421 0.80682 0.87549 0.93875 0.01954 0.12127 0.24755 1.17435 0.81434 0.73360 0.59881 0.81467 0.86802 0.93752 0.02565 0.12068 0.22998 1.17436 0.81428 0.73248 0.61438 0.80009 0.87552 0.94104 0.06168 0.14007 0.23248 1.17425 0.81435 0.72547 0.68332 0.88253 0.90189 0.92107 0.16347 0.20006 0.22333 0.51445 0.25570 0.51227 0.32448 0.50675 0.25735 0.51613 0.27252 0.51307 0.31062 0.51421 0.31906 0.51482 0.25674 0.51070 0.28838 0.50886 0.25897 0.50999 0.27940 0.50293 0.23605 0.50285 0.21928 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C H H H H H H H H H H H H -0.290315 -0.582022 -0.328320 -0.317622 -0.386399 -0.689741 0.229857 0.163253 0.235895 0.211344 0.176312 0.166731 0.228442 0.200919 0.232168 0.210611 0.261017 0.277871 0.00000 -1.31333416e-01 1.34028268e-01 -6.99800684e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3338 0.3407 -1.7787 1.8416 -34.6213 -40.1404 -38.6969 -3.3659 2.3229 -0.0386 3.1982 -2.3209 -0.8773 -3.3659 2.3229 -0.0386 -27.1750 1.5090 5.2601 -0.6446 8.6098 -6.4051 -3.1901 0.1796 0.6414 -6.9896 -1076.2988 -127.8380 -72.0361 -39.5091 21.3326 1.2068 -0.4251 -5.9753 0.1096 -225.1545 -208.9011 -28.7741 17.3260 -0.6929 3.9881 0 -268.7341046 9.658E-9 3.264E-5 2.3777937,-1.7255082,-0.6522855,-2.5024804,1.7270035,-0.0286654 C01 [X(C4H12N2)] -0.1313334 0.1340283 -0.6998007 @ -0.000042910 0.000091422 0.000045197 -0.000040385 -0.000081654 0.000020055 -0.000003797 -0.000059110 -0.000033544 0.000103410 -0.000043686 -0.000013844 0.000041599 0.000093166 -0.000029261 0.000010875 -0.000003881 0.000034229 0.000012664 -0.000006012 0.000002290 0.000001040 -0.000003537 0.000012661 -0.000009776 0.000004696 -0.000026763 -0.000015259 -0.000014887 -0.000003404 -0.000009375 0.000005497 0.000001590 -0.000011718 -0.000018180 0.000019849 -0.000018784 -0.000013205 0.000009651 -0.000009539 0.000012257 -0.000005928 -0.000025265 -0.000005217 -0.000006045 -0.000010585 0.000012058 -0.000015866 0.000020682 0.000009031 -0.000024807 0.000007124 0.000021240 0.000013939 76.0562 AuxInfo=1/0/N:6,4,5,3,2,1/rA:18NNCCCCHHHHHHHHHHHH/rB:;s1;s1;s2s3;s4;s3;s3;s1;s4;s4;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000066071 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 76.0562 0 1 AuxInfo=1/0/N:6,4,5,3,2,1/rA:18NNCCCCHHHHHHHHHHHH/rB:;s1;s1;s2s3;s4;s3;s3;s1;s4;s4;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23327.inp" -scrdir="/scratch/" chk=000066071-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 0 0 0 0 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 (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| 0.000129 0.000038 0.005115 0.002148 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.861045e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 245.8825406538 84 192 84 25 25 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:6,4,5,3,2,1/rA:18NNCCCCHHHHHHHHHHHH/rB:;s1;s1;s2s3;s4;s3;s3;s1;s4;s4;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.778154 0.000000 1.476829 2.476111 0.000000 1.478809 4.966214 2.491619 0.000000 2.483576 1.474048 1.540855 3.838651 0.000000 2.486103 6.251500 3.838642 1.538553 4.963303 0.000000 2.112368 2.737057 1.105649 2.727333 2.162970 4.149037 0.000000 2.176369 2.665912 1.123175 2.817426 2.182801 4.229436 1.785787 0.000000 1.030820 4.038156 2.087289 2.085709 2.680564 2.652661 2.984352 2.544561 0.000000 2.101746 5.109931 2.734846 1.107965 4.125901 2.175934 2.502608 3.168930 2.973013 0.000000 2.171867 5.162726 2.781596 1.120735 4.224229 2.183804 3.088902 2.641091 2.562700 1.784427 0.000000 2.660975 2.183850 2.175148 4.083500 1.120982 4.991568 3.080291 2.594233 2.407055 4.625910 4.416321 0.000000 2.745475 2.107847 2.159726 4.110405 1.104575 5.077089 2.444848 3.083993 3.044842 4.251190 4.736227 1.784499 0.000000 2.780244 6.456682 4.163381 2.196041 5.129560 1.107389 4.717785 4.433723 2.515887 3.105258 2.552802 4.914662 5.344707 0.000000 2.728277 6.411677 4.127656 2.182142 5.050294 1.104056 4.346100 4.759944 2.944010 2.525096 3.104217 5.110936 4.923533 1.789607 0.000000 3.446889 7.134757 4.670005 2.191096 5.923979 1.105047 4.841438 4.940564 3.689718 2.520519 2.512479 6.016657 6.062812 1.786293 1.795423 0.000000 4.121546 1.024179 2.776901 5.188234 2.114611 6.523586 3.157440 2.531066 4.286523 5.419967 5.165857 2.539659 2.998482 6.645483 6.840777 7.355371 0.000000 4.577213 1.022906 3.388558 5.850270 2.119366 7.060194 3.598847 3.674126 4.771576 5.977717 6.126413 2.637614 2.385888 7.242915 7.116685 7.987703 1.701136 0.000000 C4H12N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:6,4,5,3,2,1/rA:18NNCCCCHHHHHHHHHHHH/rB:;s1;s1;s2s3;s4;s3;s3;s1;s4;s4;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;;; 15.7061692 1.1769702 1.1339077 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= 1830 NPrTT= 8940 LenC2= 1777 LenP2D= 6509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.57D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 83 83 83 83 83 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -268.560191941425 -268.606578718852 -0.046386777427 -268.731101973177 -0.124523254324 -268.732280833027 -0.001178859851 -268.733983694973 -0.001702861945 -268.733991686102 -0.000007991129 -268.733994706651 -0.000003020549 -268.734106174958 -0.000111468308 -268.734106209962 -0.000000035004 -268.734106210400 -0.000000000437 -268.734106213302 -0.000000002902 -268.734106213323 -0.000000000021 -268.734106213328 -0.000000000005 -268.734106213329 -0.000000000001 -268.734106213 14 2.673102184987e+02 -1.116744797420e+03 3.348179320541e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7322558. IVT= 40906 IEndB= 40906 NGot= 402653184 MDV= 396238044 LenX= 396238044 LenY= 396230547 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7318660. 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 2.59D-15 1.75D-09 XBig12= 5.18D+01 1.90D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.59D-15 1.75D-09 XBig12= 1.95D+00 2.58D-01. 54 vectors produced by pass 2 Test12= 2.59D-15 1.75D-09 XBig12= 2.86D-03 6.97D-03. 54 vectors produced by pass 3 Test12= 2.59D-15 1.75D-09 XBig12= 2.54D-07 5.81D-05. 17 vectors produced by pass 4 Test12= 2.59D-15 1.75D-09 XBig12= 4.93D-12 3.17D-07. 2 vectors produced by pass 5 Test12= 2.59D-15 1.75D-09 XBig12= 3.29D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 235 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 59.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.707 -0.731 53.630 0.825 0.586 49.409 92.746 -1.538 84.388 1.803 0.652 79.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT225.700S 2017-05-31T01:51:35.000+02:00 -13.96928 -13.96668 -9.91306 -9.91157 -9.90618 -9.87908 -0.81407 -0.78643 -0.67327 -0.61694 -0.53729 -0.53236 -0.44684 -0.41641 -0.40794 -0.37934 -0.37402 -0.36983 -0.32121 -0.31434 -0.30128 -0.29731 -0.28655 -0.16977 -0.15731 0.06391 0.07958 0.10288 0.10812 0.12657 0.13692 0.15002 0.15898 0.16879 0.17686 0.18209 0.19368 0.19837 0.20756 0.21932 0.23389 0.24085 0.26535 0.28045 0.29936 0.30666 0.31732 0.34980 0.35977 0.37779 0.39150 0.44110 0.47613 0.50702 0.51022 0.58937 0.61595 0.65784 0.75279 0.78525 0.85341 0.87529 0.91970 0.94990 0.96738 0.98336 0.99463 1.00163 1.04904 1.07945 1.08952 1.13302 1.13680 1.15610 1.24004 1.26162 1.37623 1.53119 22.50507 22.56683 22.62770 22.64658 31.46299 31.51298 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C H H H H H H H H H H H H -0.290323 -0.582020 -0.328312 -0.317628 -0.386399 -0.689723 0.229855 0.163253 0.235897 0.211344 0.176313 0.166729 0.228442 0.200914 0.232162 0.210607 0.261015 0.277871 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 N N C C C C -0.054425 -0.043134 0.064797 0.070030 0.008772 -0.046039 0.00000 -1.43569663e-01 -1.36078576e-01 6.97001596e-01 7.47068349e+01 -7.31177524e-01 5.36298435e+01 8.24876400e-01 5.85532060e-01 4.94089413e+01 -10.0832 -0.0009 -0.0007 -0.0006 7.9678 28.6765 69.8658 103.2597 128.7407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 69.5105 103.0428 128.7291 159.9251 216.3097 249.8095 317.9946 376.0314 485.9869 580.6294 677.2399 805.1828 818.2218 902.5035 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