Gaussian 09 GINC-KIMIK2023 CBGUSER 000266161 EM64L-G09RevD.01 4-Mar-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 76.0562 0 1 AuxInfo=1/0/N:4,6,3,5,1,2/CRV:4.3,6.2/rA:16NN2CCC3CHHHHHHHHHH/rB:s1;;s3;s2s3;s1;s3;s3;s4;s4;s4;s5;s1;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19287.inp" -scrdir="/scratch/" chk=000266161.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 000266161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 12 12 12 12 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 2 2 0 0 0 0 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 (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 1 1 1 2 3 3 3 3 4 4 4 5 6 6 6 2 6 13 5 4 5 7 8 9 10 11 12 14 15 16 1.3811 1.4917 1.0316 1.3022 1.5263 1.5066 1.1111 1.1119 1.0963 1.0967 1.0957 1.0957 1.1059 1.1018 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 4 4 4 5 5 7 3 3 3 9 9 10 2 2 3 1 1 1 14 14 15 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 13 13 5 5 7 8 7 8 8 9 10 11 10 11 11 3 12 12 14 15 16 15 16 16 110.9491 116.5492 110.9483 119.7294 111.3736 110.4354 110.0305 108.5876 110.7738 105.4691 110.9781 111.3679 111.9483 107.3476 107.4244 107.5505 117.9373 126.8194 115.2374 109.8973 107.9356 114.1928 107.6676 107.569 109.398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 2 2 2 13 13 13 1 1 5 5 5 7 7 7 8 8 8 4 4 7 7 8 8 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 6 6 6 6 6 6 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 14 15 16 14 15 16 3 12 9 10 11 9 10 11 9 10 11 2 12 2 12 2 12 -162.4254 -34.1641 -46.9712 -164.1262 73.9952 -178.1978 64.6471 -57.2315 -172.3705 6.6953 178.9256 59.3929 -61.0562 -60.3368 -179.8695 59.6814 55.6903 -63.8424 175.7085 -134.7691 46.0576 103.4153 -75.7579 -11.9592 168.8675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 75 100 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 16 16 16 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= 1596 NPrTT= 7906 LenC2= 1552 LenP2D= 5735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 5.06D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00361 0.00484 0.00858 0.01537 0.01729 0.04023 0.04745 0.05446 0.05575 0.05578 0.06916 0.07444 0.09522 0.12742 0.15296 0.15651 0.15964 0.16003 0.16024 0.16085 0.16223 0.16993 0.22041 0.22285 0.23441 0.27550 0.29806 0.32249 0.32435 0.32515 0.32963 0.33384 0.33578 0.33870 0.34089 0.34121 0.34146 0.38052 0.43301 0.50617 0.69423 RFO step: Lambda=-1.53498679D-07. 1 2 3 0.00329836 0.00000563 0.00000000 0.00000444 0.00000230 0.00000230 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.60948 2.76383 1.94859 2.48540 2.93011 2.85462 2.09856 2.08797 2.08935 2.08771 2.09122 2.10198 2.08284 2.08703 2.10114 2.03474 2.08050 2.05874 2.08648 1.96344 1.89854 1.92732 1.91524 1.88961 1.86728 1.93577 1.93288 1.94053 1.88932 1.88072 1.88251 2.10783 2.13296 2.04238 1.89524 1.90788 1.98091 1.89430 1.88642 1.89733 -2.86278 -0.21560 -0.77522 -2.83900 1.32303 2.85444 0.79066 -1.33050 -3.09181 0.04362 -3.10710 1.07796 -1.01474 -0.98142 -3.07954 1.11094 1.06280 -1.03533 -3.12803 -2.15872 0.98873 2.00829 -1.12745 -0.02399 3.12346 0.00010 0.00001 0.00000 0.00000 -0.00001 -0.00007 -0.00002 0.00001 -0.00003 -0.00003 -0.00003 0.00002 0.00000 -0.00002 -0.00001 -0.00008 -0.00002 0.00008 -0.00009 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00002 0.00003 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 0.00042 0.00038 0.00021 -0.00011 -0.00001 0.00026 -0.00001 -0.00007 0.00009 0.00008 0.00007 0.00017 -0.00010 -0.00006 -0.00004 -0.00056 -0.00054 -0.00071 -0.00024 0.00010 0.00007 0.00008 -0.00024 -0.00020 0.00020 -0.00003 0.00000 0.00014 -0.00007 -0.00003 -0.00002 0.00021 -0.00010 -0.00011 -0.00044 -0.00040 -0.00035 0.00038 0.00040 0.00046 0.00221 -0.00168 -0.00149 -0.00146 -0.00152 0.00232 0.00235 0.00229 0.00079 0.00082 -0.00160 -0.00149 -0.00156 -0.00180 -0.00169 -0.00176 -0.00147 -0.00136 -0.00143 0.00157 0.00155 0.00159 0.00157 0.00160 0.00158 0.00017 0.00019 0.00000 0.00001 0.00003 -0.00023 -0.00008 0.00004 -0.00007 -0.00009 -0.00008 -0.00002 0.00003 -0.00003 -0.00002 -0.00043 -0.00041 -0.00002 -0.00013 -0.00009 -0.00005 -0.00011 -0.00003 0.00012 0.00017 -0.00008 -0.00003 -0.00004 0.00006 0.00005 0.00006 -0.00013 -0.00004 0.00017 0.00021 0.00000 0.00029 -0.00016 -0.00019 -0.00016 0.00029 -0.00154 -0.00095 -0.00088 -0.00087 0.00096 0.00103 0.00105 -0.00038 -0.00081 0.00017 0.00017 0.00015 0.00004 0.00004 0.00002 0.00015 0.00015 0.00013 0.00272 0.00313 0.00286 0.00327 0.00261 0.00302 0.00059 0.00057 0.00021 -0.00010 0.00002 0.00003 -0.00009 -0.00003 0.00003 -0.00001 -0.00001 0.00014 -0.00007 -0.00009 -0.00006 -0.00099 -0.00095 -0.00072 -0.00037 0.00001 0.00002 -0.00003 -0.00027 -0.00007 0.00037 -0.00011 -0.00004 0.00010 -0.00001 0.00002 0.00004 0.00008 -0.00014 0.00005 -0.00024 -0.00040 -0.00006 0.00022 0.00020 0.00030 0.00250 -0.00323 -0.00244 -0.00234 -0.00239 0.00329 0.00338 0.00334 0.00042 0.00001 -0.00143 -0.00132 -0.00141 -0.00176 -0.00165 -0.00174 -0.00132 -0.00121 -0.00130 0.00429 0.00468 0.00446 0.00485 0.00421 0.00459 2.61007 2.76440 1.94880 2.48530 2.93014 2.85465 2.09847 2.08794 2.08938 2.08771 2.09121 2.10212 2.08277 2.08694 2.10108 2.03375 2.07955 2.05802 2.08611 1.96344 1.89856 1.92729 1.91497 1.88954 1.86765 1.93566 1.93285 1.94063 1.88931 1.88074 1.88255 2.10791 2.13283 2.04243 1.89501 1.90747 1.98085 1.89452 1.88662 1.89763 -2.86028 -0.21883 -0.77766 -2.84134 1.32064 2.85772 0.79404 -1.32716 -3.09139 0.04363 -3.10853 1.07664 -1.01615 -0.98318 -3.08119 1.10921 1.06147 -1.03654 -3.12933 -2.15443 0.99341 2.01275 -1.12260 -0.01978 3.12805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000029 0.008649 0.003299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.361773e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 3 3 3 3 4 4 4 5 6 6 6 2 6 13 5 4 5 7 8 9 10 11 12 14 15 16 1.3809 1.4626 1.0311 1.3152 1.5505 1.5106 1.1105 1.1049 1.1056 1.1048 1.1066 1.1123 1.1022 1.1044 1.1119 -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|-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 2 2 6 1 4 4 4 5 5 7 3 3 3 9 9 10 2 2 3 1 1 1 14 14 15 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 13 13 5 5 7 8 7 8 8 9 10 11 10 11 11 3 12 12 14 15 16 15 16 16 116.582 119.2039 117.9569 119.5466 112.4966 108.7785 110.4275 109.7353 108.2669 106.9874 110.9116 110.7461 111.1843 108.2503 107.7573 107.86 120.7697 122.2097 117.0197 108.5894 109.3134 113.4979 108.5354 108.0839 108.709 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 13 2 2 2 13 13 13 1 1 5 5 5 7 7 7 8 8 8 4 4 7 7 8 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 6 6 6 6 6 6 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 14 15 16 14 15 16 3 12 9 10 11 9 10 11 9 10 11 2 12 2 12 2 -164.0254 -12.3529 -44.4168 -162.6628 75.8041 163.5473 45.3013 -76.2319 -177.1477 2.4993 -178.0238 61.7624 -58.1403 -56.2311 -176.4448 63.6524 60.8937 -59.3201 -179.2228 -123.6854 56.6499 115.0668 -64.5979 -1.3744 -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 76.0562 AuxInfo=1/0/N:4,6,3,5,1,2/CRV:4.3,6.2/rA:16NN2CCC3CHHHHHHHHHH/rB:s1;;s3;s2s3;s1;s3;s3;s4;s4;s4;s5;s1;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 1.381083 0.000000 3.691341 2.409097 0.000000 4.749337 3.576445 1.526257 0.000000 2.320922 1.302162 1.506605 2.505072 0.000000 1.491710 2.367652 4.759319 5.824755 3.574546 0.000000 4.194077 3.016554 1.111054 2.179002 2.138092 5.343271 0.000000 3.904336 2.523799 1.111926 2.174491 2.166697 4.671909 1.769134 0.000000 5.706059 4.448317 2.174713 1.096291 3.460935 6.712875 2.529351 2.494350 0.000000 4.732133 3.640638 2.179931 1.096742 2.770864 5.647453 3.099587 2.552392 1.766833 0.000000 5.024006 4.036816 2.186383 1.095738 2.792103 6.259623 2.539353 3.099784 1.766893 1.768685 0.000000 2.665941 2.146227 2.208640 2.729160 1.095696 4.076075 2.645187 3.113408 3.769993 3.002721 2.576764 0.000000 1.031584 2.060375 4.056825 4.858325 2.567704 2.095161 4.611346 4.461671 5.900124 4.753461 4.954352 2.505962 0.000000 2.138050 2.548146 4.779369 5.994626 3.847927 1.105948 5.276680 4.477915 6.760863 5.899264 6.561754 4.563564 3.002689 0.000000 2.109844 3.281473 5.688806 6.766715 4.406153 1.101805 6.181151 5.684533 7.691752 6.621122 7.101684 4.741728 2.449768 1.782340 0.000000 2.186397 2.809348 5.034622 5.891965 3.924388 1.100071 5.793597 4.878534 6.773496 5.511947 6.381853 4.417145 2.496176 1.779820 1.797012 0.000000 14.3692147 1.3194600 1.3044752 -9.87712 -0.91094 -0.75592 -0.68579 -0.60737 -0.56190 -0.51750 -0.46588 -0.41663 -0.39165 -0.37708 -0.36278 -0.34316 -0.33396 -0.30244 -0.29755 -0.28780 -0.20861 -0.17228 -0.02398 0.06420 0.11036 0.11295 0.12153 0.12470 0.15159 0.15804 0.16939 0.18222 0.18794 0.19507 0.19876 0.20852 0.22049 0.25694 0.26623 0.27762 0.29114 0.31453 0.31924 0.33017 0.35603 0.36500 0.41294 0.44329 0.46073 0.51580 0.54178 0.58248 0.61090 0.65663 0.69149 0.71787 0.78800 0.85995 0.91258 0.92920 0.97802 1.00385 1.04564 1.07174 1.08126 1.08728 1.09862 1.13454 1.16610 1.30049 1.35987 1.46568 22.46178 22.54605 22.59434 22.66455 31.42251 31.51342 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 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 -14.02262 -14.01370 -9.91226 -9.91114 -9.88836 -9.87712 -0.91094 -0.75592 -0.68579 -0.60737 -0.56190 -0.51750 -0.46588 -0.41663 -0.39165 -0.37708 -0.36278 -0.34316 -0.33396 -0.30244 -0.29755 -0.28780 -0.20861 -0.17228 -0.02398 0.06420 0.11036 0.11295 0.12153 0.12470 0.15159 0.15804 0.16939 0.18222 0.18794 0.19507 0.19876 0.20852 0.22049 0.25694 0.26623 0.27762 0.29114 0.31453 0.31924 0.33017 0.35603 0.36500 0.41294 0.44329 0.46073 0.51580 0.54178 0.58248 0.61090 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-0.24263 0.00172 0.02862 -0.00136 -0.00037 0.01292 -0.00803 -0.00030 -0.00006 0.00458 0.00011 0.00001 0.00009 0.00077 0.00989 -0.00465 0.01416 0.01381 -0.00868 0.01187 -0.08775 -0.09273 -0.07664 0.00821 0.00216 -0.06599 -0.04304 0.05049 0.06953 -0.01826 0.17188 -0.10634 -0.21723 0.41696 -0.50182 -0.17536 0.26304 0.92476 -0.61200 -0.34936 -0.07627 -1.21414 -1.16223 -1.06833 -0.41031 -0.25585 0.40294 -0.14426 0.00461 0.00215 0.06835 0.04163 -0.13015 0.07713 -0.14718 -0.18800 0.10387 0.02274 0.31756 -0.21811 0.30343 0.07440 -0.15666 0.35251 0.14400 -0.13379 -0.80905 -0.10346 -1.48938 -0.58015 -0.70216 -0.90958 -0.56276 0.33169 1.67779 -0.19722 -0.48758 0.22142 0.00027 0.02895 0.11246 -0.00789 -0.19910 0.01670 0.01316 0.00939 0.00347 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 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 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 1.15941 0.83096 0.84991 0.74346 0.89196 1.19452 0.93515 0.09916 0.44902 0.14429 1.15992 0.83017 0.90631 0.73482 0.88505 0.85457 1.13458 -0.06328 0.27926 0.26469 1.17427 0.81428 0.72900 0.60886 0.86822 0.89755 0.90949 0.07017 0.14645 0.17107 1.17423 0.81439 0.72766 0.66755 0.89817 0.90315 0.91752 0.17887 0.19264 0.21416 1.17437 0.81433 0.76686 0.44495 0.87953 0.80054 0.91585 0.00028 0.24622 0.21541 1.17429 0.81441 0.73806 0.67390 0.84096 0.93382 0.90148 0.13426 0.20533 0.18927 0.50989 0.28469 0.50815 0.26483 0.51485 0.26286 0.51358 0.26332 0.51537 0.27627 0.51665 0.27748 0.50375 0.24529 0.50801 0.23970 0.51330 0.26987 0.51573 0.27066 0.1999 -1.2143 -1.3486 1.8257 -33.1053 -39.5145 -36.3187 -3.1708 -0.7616 1.1232 3.2075 -3.2017 -0.0059 -3.1708 -0.7616 1.1232 17.3787 8.3197 3.0125 -0.1220 -0.2472 4.1416 2.7288 2.1988 3.3028 2.5285 -1045.7701 -89.5157 -94.8767 -14.4633 -7.0161 -7.4805 -1.1704 -3.6483 1.6757 -202.9695 -189.9014 -35.0425 3.0800 0.4702 -3.0307 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:4,6,3,5,1,2/CRV:4.3,6.2/rA:16NN2CCC3CHHHHHHHHHH/rB:s1;;s3;s2s3;s1;s3;s3;s4;s4;s4;s5;s1;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 1.380877 0.000000 3.729562 2.458560 0.000000 4.736448 3.582642 1.550550 0.000000 2.329766 1.315215 1.510601 2.545300 0.000000 1.462557 2.419371 4.866946 5.842587 3.619499 0.000000 4.321706 3.149004 1.110510 2.178539 2.155939 5.545779 0.000000 3.910334 2.531203 1.104908 2.195660 2.132853 4.789966 1.780737 0.000000 5.724867 4.487133 2.202369 1.105637 3.501733 6.788164 2.503442 2.555609 0.000000 4.672682 3.595430 2.199615 1.104770 2.828540 5.594727 3.102938 2.542677 1.791090 0.000000 4.971428 4.017886 2.206570 1.106624 2.808080 6.206742 2.556116 3.119406 1.786999 1.787466 0.000000 2.602508 2.127579 2.246296 2.877725 1.112318 4.023892 2.627233 3.121224 3.892993 3.226048 2.693274 0.000000 1.031150 2.087960 4.060546 4.880534 2.553658 2.148575 4.595033 4.480830 5.936012 4.842181 4.886804 2.366302 0.000000 2.093244 2.585967 4.918649 6.043790 3.893496 1.102193 5.542129 4.619458 6.878500 5.844691 6.561258 4.521531 3.003962 0.000000 2.104099 3.324177 5.772214 6.769800 4.427021 1.104407 6.357168 5.779311 7.747900 6.567507 7.028484 4.642600 2.433566 1.791218 0.000000 2.161506 2.883859 5.166474 5.904377 4.003389 1.111876 6.001869 5.051224 6.853188 5.452853 6.296041 4.413564 2.671321 1.792180 1.801042 0.000000 13.7376780 1.2954590 1.2913340 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= 79 79 79 79 79 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 1596 NPrTT= 7906 LenC2= 1552 LenP2D= 5719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 4.84D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 79 79 79 79 79 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -267.366933962101 -267.413029730515 -0.046095768414 -267.494006928309 -0.080977197795 -267.491340474326 0.002666453983 -267.507670702049 -0.016330227724 -267.507823108526 -0.000152406477 -267.507828197744 -0.000005089218 -267.507828555399 -0.000000357655 -267.507854381997 -0.000025826598 -267.507854433291 -0.000000051295 -267.507854432934 0.000000000357 -267.507854434666 -0.000000001732 -267.507854435438 -0.000000000772 -267.507854435491 -0.000000000054 -267.507854435490 0.000000000001 -267.507854435493 -0.000000000003 -267.507854435 16 2.663402895557e+02 -1.084191564008e+03 3.194193596278e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6192188. IVT= 38742 IEndB= 38742 NGot= 939524096 MDV= 934234935 LenX= 934234935 LenY= 934228094 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.86645787e-02 -4.77736545e-01 -5.30588748e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.021877774 -0.016028213 0.011120425 -0.002629728 0.008792203 0.001965712 0.000364643 0.004136349 0.005868623 -0.007333645 -0.002491889 0.000951189 -0.011910947 -0.000696324 0.015568908 0.002786653 0.012249544 -0.003477075 -0.002425874 -0.000353701 -0.000989169 0.003391077 0.000046089 -0.005463708 -0.005567842 0.000855772 0.002861127 0.002548781 -0.005023251 0.000727724 -0.001473191 0.001331135 -0.006885304 0.004889788 0.000514185 -0.009876422 -0.002030368 0.003936333 -0.007180822 -0.003379122 0.000577788 -0.004258025 0.002583373 -0.001274938 -0.000763946 -0.001691374 -0.006571081 -0.000169237 0.021877774 0.006557635 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -267.513216414151 -267.513230140775 -0.000013726625 -267.513229939610 0.000000201165 -267.513230304476 -0.000000364865 -267.513230320890 -0.000000016414 -267.513230329368 -0.000000008478 -267.513230330162 -0.000000000795 -267.513230330166 -0.000000000004 -267.513230330167 -0.000000000001 -267.513230330 9 2.661655616896e+02 -1.081269122627e+03 3.180667653160e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6192188. IVT= 38742 IEndB= 38742 NGot= 939524096 MDV= 934234935 LenX= 934234935 LenY= 934228094 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= 3240 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 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 -14.021221 -14.017194 -9.917104 -9.910080 -9.890372 -9.879953 -0.905296 -0.753358 -0.682109 -0.607597 -0.562433 -0.518735 -0.458046 -0.422564 -0.388567 -0.377667 -0.362408 -0.347279 -0.332209 -0.302339 -0.296146 -0.287671 -0.210002 -0.164702 -0.019137 0.063346 0.110647 0.112707 0.122021 0.122507 0.152777 0.154913 0.173620 0.177503 0.185579 0.190023 0.192546 0.206787 0.220867 0.253939 0.262541 0.280185 0.287993 0.314009 0.325816 0.331568 0.358217 0.370294 0.413171 0.434396 0.448878 0.526839 0.546937 0.578630 0.603352 0.648892 0.681602 0.712520 0.811269 0.853734 0.909412 0.936249 0.979516 1.016545 1.060276 1.068829 1.074796 1.085193 1.091998 1.138232 1.149475 1.286978 1.344308 1.438461 22.459158 22.536707 22.597359 22.657129 31.411292 31.502327 22.048942 22.048197 15.958518 15.956437 15.958263 15.958094 2.015208 1.833464 1.448418 1.562561 1.513805 1.447589 1.221322 1.375008 1.049713 1.071223 1.085192 1.107715 1.234493 1.229566 1.256058 1.232357 1.813185 1.657453 1.766031 1.314880 1.226850 1.261345 1.207768 1.142418 1.122240 1.368926 0.803159 1.123044 1.118522 1.285834 1.210580 1.177044 1.299985 1.261944 1.356657 1.440176 1.447702 1.256754 1.701979 1.535099 1.520751 2.247861 1.225981 2.818366 2.580368 2.926134 2.504030 2.062419 1.957936 2.237314 2.101848 2.228295 2.704475 2.797911 3.148339 2.954790 2.963764 2.612879 2.584858 2.569129 2.590334 2.576274 2.590454 2.561157 2.744262 2.902625 3.260239 3.646321 57.413069 57.393175 57.400002 57.376543 80.094835 80.048150 2.661655616896D+02 PT293.500S Sun Mar 4 09:11:08 2018 Mulliken 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0.06587 0.06910 0.00600 0.17915 -0.13042 0.12966 0.18669 -0.58382 -0.60456 0.18783 0.92901 -0.68744 0.39316 0.24800 0.76153 -0.47610 1.58033 -0.45415 -0.04037 0.39723 -0.16747 0.00800 0.00874 0.09768 -0.05587 0.11052 0.03935 0.06242 -0.19722 0.09391 0.03329 0.09018 -0.45103 0.34647 -0.04503 -0.05179 0.07180 -0.15243 -0.59178 -0.72221 -0.55700 -1.32745 -0.72105 -0.77944 0.17864 0.83183 -0.19516 1.60144 0.27244 0.19796 0.51852 -0.09306 -0.05916 0.11530 -0.00642 -0.19682 0.00520 0.01096 0.00385 0.00694 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 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 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 1.15921 0.83127 0.83248 0.69335 0.90802 1.22614 0.93605 0.10852 0.47241 0.15454 1.15992 0.83022 0.90414 0.73872 0.87515 0.85102 1.13805 -0.05805 0.27459 0.26636 1.17428 0.81429 0.72833 0.61863 0.86321 0.88920 0.91558 0.07960 0.13634 0.17348 1.17428 0.81441 0.72716 0.67654 0.89195 0.89101 0.91209 0.18391 0.18683 0.21384 1.17438 0.81437 0.76345 0.44305 0.87071 0.81591 0.89868 -0.00151 0.25694 0.20760 1.17428 0.81447 0.73797 0.66756 0.83322 0.93237 0.91567 0.11922 0.20042 0.18592 0.51064 0.28927 0.51050 0.26406 0.51114 0.27232 0.51046 0.26565 0.51100 0.28377 0.51228 0.29981 0.49851 0.24219 0.50966 0.24084 0.51179 0.27749 0.51181 0.27507 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C H H H H H H H H H H -0.321998 0.019873 -0.392948 -0.672005 -0.243565 -0.581104 0.200095 0.225439 0.216545 0.223889 0.205232 0.187913 0.259296 0.249496 0.210724 0.213118 0.00000 2.09636945e-01 -2.71371430e-01 -6.43358579e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5328 -0.6898 -1.6353 1.8530 -32.3526 -39.7813 -36.1984 -2.3841 -1.5139 0.1756 3.7582 -3.6705 -0.0876 -2.3841 -1.5139 0.1756 20.0429 9.0742 -0.4498 0.2882 1.4492 1.7510 4.4063 3.7028 2.5143 0.9741 -1049.0165 -100.8646 -89.4356 -8.0364 -10.5658 -0.6198 -1.0029 -5.2398 1.6765 -207.4407 -190.3876 -36.1108 0.9258 0.3562 1.5325 0 -267.5132303 2.806E-9 5.365E-5 2.7941001,-2.7289377,-0.0651624,-1.7725495,-1.1255286,0.1305744 C01 [X(C4H10N2)] 0.2096369 -0.2713714 -0.6433586 @ 0.000171935 0.000128505 -0.000162293 -0.000084191 -0.000076587 0.000124695 0.000051070 0.000067741 0.000003746 -0.000003767 -0.000058254 -0.000014936 -0.000088356 -0.000022659 0.000001755 -0.000034263 -0.000041894 0.000040382 -0.000003508 -0.000034905 -0.000025025 0.000001944 -0.000008330 0.000010670 0.000029565 0.000007593 -0.000002530 -0.000007561 0.000029592 -0.000009116 0.000011793 0.000007447 0.000028745 0.000027237 0.000024426 -0.000021354 -0.000067163 -0.000029880 0.000010773 0.000000318 -0.000003474 0.000006755 -0.000024049 -0.000002274 0.000003635 0.000018998 0.000012950 0.000004099 76.0562 AuxInfo=1/0/N:4,6,3,5,1,2/CRV:4.3,6.2/rA:16NN2CCC3CHHHHHHHHHH/rB:s1;;s3;s2s3;s1;s3;s3;s4;s4;s4;s5;s1;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000266161 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 76.0562 0 1 AuxInfo=1/0/N:4,6,3,5,1,2/CRV:4.3,6.2/rA:16NN2CCC3CHHHHHHHHHH/rB:s1;;s3;s2s3;s1;s3;s3;s4;s4;s4;s5;s1;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19752.inp" -scrdir="/scratch/" chk=000266161-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 000266161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 12 12 12 12 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 2 2 0 0 0 0 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 (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| 0.000159 0.000058 0.031420 0.011234 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.885529e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 229.5235716429 80 184 80 24 24 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:4,6,3,5,1,2/CRV:4.3,6.2/rA:16NN2CCC3CHHHHHHHHHH/rB:s1;;s3;s2s3;s1;s3;s3;s4;s4;s4;s5;s1;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 1.380877 0.000000 3.729562 2.458560 0.000000 4.736449 3.582642 1.550550 0.000000 2.329767 1.315215 1.510601 2.545301 0.000000 1.462556 2.419371 4.866945 5.842588 3.619499 0.000000 4.321706 3.149004 1.110509 2.178538 2.155938 5.545779 0.000000 3.910334 2.531203 1.104908 2.195660 2.132852 4.789966 1.780737 0.000000 5.724867 4.487133 2.202369 1.105636 3.501733 6.788164 2.503442 2.555609 0.000000 4.672682 3.595430 2.199615 1.104770 2.828540 5.594727 3.102937 2.542678 1.791090 0.000000 4.971429 4.017886 2.206571 1.106624 2.808081 6.206742 2.556116 3.119407 1.786998 1.787466 0.000000 2.602508 2.127578 2.246296 2.877725 1.112318 4.023892 2.627232 3.121224 3.892992 3.226047 2.693274 0.000000 1.031151 2.087961 4.060547 4.880534 2.553659 2.148575 4.595033 4.480831 5.936013 4.842181 4.886804 2.366303 0.000000 2.093243 2.585967 4.918649 6.043790 3.893495 1.102192 5.542128 4.619458 6.878499 5.844691 6.561258 4.521530 3.003962 0.000000 2.104099 3.324177 5.772213 6.769800 4.427021 1.104407 6.357168 5.779311 7.747900 6.567507 7.028484 4.642600 2.433566 1.791218 0.000000 2.161506 2.883859 5.166474 5.904377 4.003389 1.111876 6.001869 5.051225 6.853187 5.452853 6.296042 4.413564 2.671321 1.792180 1.801043 0.000000 C4H10N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:4,6,3,5,1,2/CRV:4.3,6.2/rA:16NN2CCC3CHHHHHHHHHH/rB:s1;;s3;s2s3;s1;s3;s3;s4;s4;s4;s5;s1;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 13.7376801 1.2954590 1.2913340 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= 1596 NPrTT= 7906 LenC2= 1552 LenP2D= 5719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 4.84D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 79 79 79 79 79 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -267.376451123205 -267.417752057903 -0.041300934697 -267.491696841792 -0.073944783889 -267.305679840324 0.186017001468 -267.487941939749 -0.182262099425 -267.513152562178 -0.025210622429 -267.513229418201 -0.000076856024 -267.513233057251 -0.000003639050 -267.513233939321 -0.000000882070 -267.513224808425 0.000009130896 -267.513224849567 -0.000000041142 -267.513224840537 0.000000009030 -267.513224869168 -0.000000028631 -267.513224871279 -0.000000002111 -267.513224871346 -0.000000000067 -267.513224871349 -0.000000000003 -267.513224871 16 2.661656007107e+02 -1.081269171783e+03 3.180667745578e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6192324. IVT= 38878 IEndB= 38878 NGot= 939524096 MDV= 934234799 LenX= 934234799 LenY= 934227958 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= 3240 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6177826. 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 2.64D-15 1.96D-09 XBig12= 1.77D+02 1.15D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.64D-15 1.96D-09 XBig12= 7.27D+01 2.11D+00. 48 vectors produced by pass 2 Test12= 2.64D-15 1.96D-09 XBig12= 1.40D-01 5.19D-02. 48 vectors produced by pass 3 Test12= 2.64D-15 1.96D-09 XBig12= 2.27D-05 7.00D-04. 16 vectors produced by pass 4 Test12= 2.64D-15 1.96D-09 XBig12= 7.73D-10 3.41D-06. 2 vectors produced by pass 5 Test12= 2.64D-15 1.96D-09 XBig12= 1.28D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 210 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.078 1.979 51.447 -3.696 2.680 44.097 159.290 10.284 85.112 -6.743 5.903 65.612 (Enter /mnt/data/applications/G09/g09/l716.exe) PT194.500S Sun Mar 4 09:12:03 2018 -14.02122 -14.01719 -9.91711 -9.91008 -9.89037 -9.87995 -0.90530 -0.75336 -0.68211 -0.60760 -0.56243 -0.51873 -0.45804 -0.42256 -0.38857 -0.37767 -0.36241 -0.34728 -0.33221 -0.30234 -0.29615 -0.28767 -0.21000 -0.16471 -0.01914 0.06335 0.11065 0.11271 0.12202 0.12251 0.15278 0.15491 0.17362 0.17750 0.18558 0.19002 0.19254 0.20679 0.22086 0.25393 0.26255 0.28019 0.28799 0.31402 0.32581 0.33156 0.35819 0.37029 0.41317 0.43440 0.44888 0.52684 0.54693 0.57863 0.60336 0.64889 0.68162 0.71252 0.81125 0.85374 0.90941 0.93625 0.97952 1.01655 1.06028 1.06883 1.07479 1.08519 1.09200 1.13823 1.14947 1.28698 1.34432 1.43846 22.45916 22.53671 22.59736 22.65713 31.41129 31.50233 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C H H H H H H H H H H -0.321996 0.019893 -0.392955 -0.672005 -0.243590 -0.581124 0.200094 0.225436 0.216554 0.223892 0.205228 0.187929 0.259298 0.249498 0.210730 0.213119 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 N N C C C C -0.062698 0.019893 0.032575 -0.026332 -0.055661 0.092222 0.00000 -2.12491118e-01 5.24999278e-01 4.59015512e-01 9.60781886e+01 1.97897591e+00 5.14473718e+01 -3.69566575e+00 2.67979057e+00 4.40969251e+01 -23.0000 -5.9392 -0.0008 -0.0008 -0.0004 4.9096 60.7488 130.0969 154.7726 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 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 60.7089 130.0758 154.7701 171.3760 214.0971 249.7929 390.8683 453.4308 497.4014 565.8128 774.2662 870.2194 905.2880 945.2648 1039.2268 1066.5857 1116.9494 1138.3487 1179.4607 1190.8567 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