Gaussian 09 GINC-KIMIK2121 CBGUSER 000158291 EM64L-G09RevD.01 2-Sep-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 110.0477 0 1 AuxInfo=1/0/N:7,8,5,6,4,1,2,3/E:(7,8)/CRV:7.1,8.1/rA:17OO1O1NCCCCHHHHHHHHH/rB:;;s2s3;s4;s1s5;s5;s6;s5;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12759.inp" -scrdir="/scratch/" chk=000158291.chk nprocshared=8 mem=21GB #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 000158291 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 2 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 6 17 4 4 5 6 7 9 8 10 11 12 13 14 15 16 1.4268 0.972 1.2384 1.2385 1.4837 1.5324 1.5212 1.097 1.5251 1.0971 1.096 1.0962 1.0951 1.0959 1.0936 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 2 2 3 4 4 4 6 6 7 1 1 1 5 5 8 5 5 5 11 11 12 6 6 6 14 14 15 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 17 3 5 5 6 7 9 7 9 9 5 8 10 8 10 10 11 12 13 12 13 13 14 15 16 15 16 16 107.7124 125.6298 117.2955 117.0671 107.2132 106.7478 107.8646 115.6897 110.3974 108.6039 110.1683 108.4922 106.4886 111.8702 111.3417 108.2866 112.0176 111.3779 110.6185 107.727 107.5129 107.378 110.0636 112.599 110.8989 107.9083 106.3471 108.7857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 2 2 2 3 3 3 4 4 4 7 7 7 9 9 9 4 4 4 6 6 6 9 9 9 1 1 1 5 5 5 10 10 10 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 8 10 6 7 9 6 7 9 1 8 10 1 8 10 1 8 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 67.607 -169.6218 -53.2601 -117.9788 117.4692 0.9164 61.0777 -63.4743 179.9729 -177.215 62.0192 -59.3015 -58.2817 -179.0476 59.6317 65.5374 -55.2284 -176.5491 66.8081 -53.9222 -173.2611 -52.3809 -173.1112 67.5499 -177.1317 62.1379 -57.2009 52.5263 172.9645 -64.8736 174.2611 -65.3007 56.8612 -62.6696 57.7686 179.9304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 102 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2166 LenP2D= 8084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.58D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00347 0.00482 0.00534 0.00978 0.03979 0.04531 0.04670 0.05227 0.05499 0.05590 0.05778 0.05833 0.06079 0.06349 0.07199 0.15367 0.15474 0.15779 0.16001 0.16001 0.16112 0.16450 0.16764 0.17425 0.17807 0.19636 0.24932 0.25580 0.28742 0.29672 0.30352 0.33773 0.34020 0.34089 0.34117 0.34140 0.34192 0.34258 0.34406 0.34877 0.42373 0.52427 0.69918 0.84345 RFO step: Lambda=-1.43302651D-07. 1 2 0.00100872 0.00000095 0.00000095 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.77768 1.87146 2.43115 2.43808 2.89555 2.96461 2.90247 2.08378 2.89146 2.09919 2.08597 2.08500 2.08490 2.08300 2.08559 2.08633 1.91629 2.17807 2.06231 2.04240 1.87445 1.90937 1.83210 1.97773 1.91627 1.94679 1.89954 1.85586 1.93558 1.96602 1.87357 1.93389 1.94007 1.93826 1.90256 1.88834 1.91617 1.87737 1.91562 1.94667 1.92152 1.89519 1.88839 1.89528 1.37025 -2.79074 -0.68700 -1.94573 2.18421 0.09311 1.16641 -0.98683 -3.07793 -3.06429 1.16530 -0.96821 -0.95359 -3.00718 1.14249 1.23604 -0.81756 -2.95107 1.14721 -0.95614 -3.02150 -0.94367 -3.04702 1.17080 -3.11684 1.06300 -1.00236 1.09727 -3.08478 -0.97958 -3.10672 -1.00558 1.09963 -1.00758 1.09356 -3.08442 -0.00009 0.00003 0.00022 -0.00011 0.00001 -0.00001 0.00002 0.00002 0.00006 0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00005 0.00005 -0.00003 -0.00002 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00008 0.00003 0.00010 -0.00002 0.00012 0.00011 0.00007 0.00007 0.00009 0.00009 0.00006 0.00005 0.00004 0.00005 0.00004 0.00007 0.00012 0.00006 -0.00008 0.00000 0.00011 0.00006 0.00001 -0.00003 -0.00005 -0.00008 -0.00007 -0.00011 0.00018 -0.00003 -0.00005 0.00008 0.00013 -0.00002 -0.00014 -0.00002 -0.00009 0.00014 0.00014 -0.00006 -0.00012 0.00007 -0.00003 0.00000 0.00052 0.00038 0.00051 0.00064 0.00058 0.00063 -0.00008 -0.00014 -0.00008 -0.00032 -0.00011 -0.00017 -0.00019 0.00002 -0.00004 -0.00036 -0.00015 -0.00021 -0.00017 -0.00023 -0.00030 -0.00033 -0.00038 -0.00045 -0.00017 -0.00022 -0.00029 0.00112 0.00126 0.00115 0.00094 0.00108 0.00096 0.00092 0.00107 0.00095 -0.00021 0.00002 0.00021 -0.00016 -0.00003 -0.00008 0.00002 0.00000 0.00017 0.00001 0.00004 -0.00003 0.00002 -0.00003 -0.00001 -0.00002 0.00032 0.00015 -0.00010 -0.00004 0.00007 -0.00027 0.00011 0.00001 -0.00001 0.00010 -0.00015 0.00010 0.00011 0.00000 -0.00007 0.00001 -0.00001 -0.00001 -0.00004 0.00013 -0.00002 -0.00005 0.00002 0.00024 -0.00035 0.00001 0.00001 0.00005 -0.00026 -0.00029 -0.00014 -0.00088 -0.00076 -0.00080 -0.00032 -0.00021 -0.00025 0.00089 0.00086 0.00090 0.00060 0.00057 0.00061 0.00073 0.00070 0.00073 -0.00043 -0.00058 -0.00049 -0.00034 -0.00049 -0.00039 -0.00040 -0.00056 -0.00046 0.00121 0.00140 0.00139 0.00109 0.00128 0.00127 0.00101 0.00120 0.00119 -0.00029 0.00005 0.00031 -0.00018 0.00009 0.00003 0.00009 0.00007 0.00026 0.00010 0.00010 0.00001 0.00006 0.00002 0.00003 0.00006 0.00044 0.00020 -0.00017 -0.00003 0.00018 -0.00022 0.00012 -0.00003 -0.00007 0.00002 -0.00022 -0.00001 0.00029 -0.00003 -0.00012 0.00010 0.00012 -0.00003 -0.00018 0.00012 -0.00011 0.00008 0.00016 0.00018 -0.00046 0.00009 -0.00002 0.00006 0.00026 0.00009 0.00037 -0.00024 -0.00019 -0.00017 -0.00040 -0.00035 -0.00033 0.00057 0.00075 0.00073 0.00041 0.00059 0.00057 0.00037 0.00055 0.00053 -0.00060 -0.00081 -0.00078 -0.00066 -0.00087 -0.00084 -0.00057 -0.00078 -0.00075 0.00233 0.00267 0.00254 0.00203 0.00237 0.00224 0.00193 0.00227 0.00214 2.77739 1.87151 2.43147 2.43791 2.89564 2.96464 2.90256 2.08386 2.89172 2.09929 2.08607 2.08502 2.08497 2.08302 2.08562 2.08638 1.91673 2.17827 2.06213 2.04236 1.87463 1.90915 1.83222 1.97770 1.91621 1.94682 1.89932 1.85585 1.93587 1.96599 1.87345 1.93398 1.94019 1.93823 1.90239 1.88846 1.91606 1.87745 1.91578 1.94684 1.92106 1.89528 1.88837 1.89533 1.37051 -2.79065 -0.68663 -1.94597 2.18403 0.09294 1.16601 -0.98718 -3.07827 -3.06372 1.16605 -0.96748 -0.95318 -3.00659 1.14306 1.23640 -0.81701 -2.95055 1.14661 -0.95695 -3.02228 -0.94433 -3.04789 1.16996 -3.11741 1.06221 -1.00312 1.09960 -3.08212 -0.97704 -3.10468 -1.00321 1.10187 -1.00564 1.09583 -3.08228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000034 0.005005 0.001009 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.021257e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 6 17 4 4 5 6 7 9 8 10 11 12 13 14 15 16 1.4699 0.9903 1.2865 1.2902 1.5323 1.5688 1.5359 1.1027 1.5301 1.1108 1.1039 1.1033 1.1033 1.1023 1.1036 1.104 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 6 2 2 3 4 4 4 6 6 7 1 1 1 5 5 8 5 5 5 11 11 12 6 6 6 14 14 15 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 17 3 5 5 6 7 9 7 9 9 5 8 10 8 10 10 11 12 13 12 13 13 14 15 16 15 16 16 109.7952 124.794 118.1615 117.0208 107.398 109.3986 104.9715 113.3154 109.7943 111.5431 108.8357 106.333 110.9007 112.6448 107.3475 110.8035 111.1576 111.0541 109.0088 108.1939 109.7886 107.5653 109.7567 111.5357 110.095 108.5865 108.1967 108.5913 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 17 2 2 2 3 3 3 4 4 4 7 7 7 9 9 9 4 4 4 6 6 6 9 9 9 1 1 1 5 5 5 10 10 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 8 10 6 7 9 6 7 9 1 8 10 1 8 10 1 8 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 78.5096 -159.8979 -39.3621 -111.4821 125.1462 5.3349 66.8304 -56.5413 -176.3526 -175.571 66.7667 -55.4746 -54.6364 -172.2988 65.4599 70.8196 -46.8427 -169.084 65.7304 -54.7828 -173.1192 -54.0684 -174.5816 67.0821 -178.5817 60.9051 -57.4312 62.8687 -176.7451 -56.1256 -178.0017 -57.6155 63.004 -57.7298 62.6564 -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 0 110.0477 AuxInfo=1/0/N:7,8,5,6,4,1,2,3/E:(7,8)/CRV:7.1,8.1/rA:17OO1O1NCCCCHHHHHHHHH/rB:;;s2s3;s4;s1s5;s5;s6;s5;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.552700 0.000000 4.149406 2.203258 0.000000 3.696237 1.238391 1.238473 0.000000 2.427281 2.328091 2.325359 1.483661 0.000000 1.426770 3.337751 2.837425 2.428014 1.532433 0.000000 2.990861 3.318391 2.842769 2.411668 1.521231 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-0.06767 -0.31100 0.09166 -0.02303 0.04714 0.03691 -0.03758 -0.02530 -0.01683 -0.02659 0.01585 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 1.13231 0.85949 0.94496 0.90832 1.10079 1.06051 1.29923 0.36655 0.26463 0.48816 1.13266 0.85889 0.98564 0.91841 1.16485 1.02698 1.13536 0.33830 0.31793 0.31144 1.13265 0.85889 0.98366 0.91844 1.27578 1.12953 0.92667 0.41496 0.37944 0.18511 1.15958 0.83062 0.91028 0.53573 1.01626 0.98161 0.96190 0.18343 0.25340 0.02848 1.17435 0.81396 0.75063 0.52389 0.78141 0.87916 0.95317 0.02912 0.02283 0.15950 1.17438 0.81415 0.74661 0.52883 0.74957 0.88387 0.94023 0.03155 0.05634 0.15520 1.17417 0.81433 0.72363 0.70296 0.94037 0.85673 0.94608 0.24657 0.11055 0.21956 1.17418 0.81430 0.72662 0.68452 0.94226 0.86346 0.93532 0.22923 0.11758 0.22256 0.51239 0.21102 0.51999 0.24514 0.50966 0.24186 0.51031 0.23733 0.51122 0.26311 0.51017 0.24296 0.51177 0.25554 0.51118 0.25904 0.49915 0.15262 2.0650 -2.4480 -0.0125 3.2027 -58.8597 -42.3268 -50.3243 0.8007 -3.0124 -0.6231 -8.3561 8.1768 0.1793 0.8007 -3.0124 -0.6231 -15.1342 -1.4225 2.1769 4.6238 -11.2257 -6.1808 3.4979 -0.5361 -1.8717 4.4251 -704.6023 -404.0773 -154.6984 -13.1644 -11.2958 -15.7097 -2.1062 -0.5749 2.7186 -151.9292 -141.9364 -93.5613 -0.4097 -0.8230 -0.5003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0477 AuxInfo=1/0/N:7,8,5,6,4,1,2,3/E:(7,8)/CRV:7.1,8.1/rA:17OO1O1NCCCCHHHHHHHHH/rB:;;s2s3;s4;s1s5;s5;s6;s5;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.664121 0.000000 4.301176 2.283409 0.000000 3.793010 1.286511 1.290179 0.000000 2.471980 2.421494 2.410109 1.532257 0.000000 1.469883 3.402286 2.983828 2.499295 1.568804 0.000000 2.946650 3.506755 2.914274 2.504035 1.535922 2.593757 0.000000 2.401398 3.480033 3.697316 3.057267 2.578904 1.530096 3.947295 0.000000 2.811449 2.427442 3.267296 2.106353 1.102691 2.201981 2.195177 2.733854 0.000000 2.135307 3.751604 2.621431 2.658154 2.175854 1.110842 2.856773 2.186894 3.087021 0.000000 3.227924 4.001643 2.711259 2.809804 2.191214 2.814973 1.103850 4.280010 3.113659 2.637003 0.000000 3.986694 3.476276 3.162631 2.718861 2.189521 3.550831 1.103336 4.761933 2.558841 3.823437 1.787844 0.000000 2.662765 4.366976 3.962876 3.456955 2.163369 2.885223 1.103284 4.232742 2.505805 3.320596 1.805639 1.780260 0.000000 2.663709 4.504626 4.442422 4.016116 3.529625 2.167123 4.752419 1.102274 3.773122 2.506277 4.931175 5.665060 4.944355 0.000000 3.383925 2.895280 3.296222 2.715639 2.829445 2.190662 4.298094 1.103648 3.007924 2.565281 4.586000 4.958484 4.811916 1.791241 0.000000 2.613364 3.693267 4.425886 3.525257 2.850582 2.172761 4.223939 1.104036 2.565377 3.100212 4.789592 4.945860 4.336929 1.787166 1.792725 0.000000 0.990333 5.150260 4.422811 4.120001 2.804626 2.031569 2.763921 3.254506 3.337894 2.301481 2.810025 3.839221 2.357296 3.457376 4.150364 3.581506 0.000000 2.7997172 1.5469854 1.2254499 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2157 LenP2D= 8035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.94D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -437.307842645361 -437.352398259438 -0.044555614076 -437.400927201393 -0.048528941955 -435.505393786239 1.895533415154 -437.554345977871 -2.048952191632 -437.424144317816 0.130201660054 -437.581730963900 -0.157586646084 -437.617420067353 -0.035689103452 -437.619688218065 -0.002268150713 -437.621018467544 -0.001330249479 -437.621024835352 -0.000006367807 -437.621028045453 -0.000003210101 -437.621028001486 0.000000043967 -437.621028093307 -0.000000091820 -437.621028094508 -0.000000001201 -437.621028114288 -0.000000019780 -437.621028116544 -0.000000002256 -437.621028116566 -0.000000000022 -437.621028116565 0.000000000001 -437.621028117 19 4.363962380945e+02 -1.854099052718e+03 5.657973691779e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12750656. IVT= 48768 IEndB= 48768 NGot= 2818572288 MDV= 2806754995 LenX= 2806754995 LenY= 2806744950 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.12434553e-01 -9.63116141e-01 -4.92973175e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 0.020810779 0.002856765 0.018353083 -0.038706711 0.030760984 0.043942936 -0.015758282 -0.003627913 -0.064535802 0.026866293 -0.010447573 0.018375888 0.006022794 -0.013901296 0.005288324 -0.001107606 0.015514019 -0.011453088 0.006062466 -0.010089487 -0.005121796 0.006509717 0.001564658 0.003829652 -0.000420881 0.005396975 0.002747510 -0.012284290 -0.001055184 -0.008302154 -0.001542344 0.000753030 -0.006015115 -0.003416612 -0.001254229 0.003053789 0.004368840 -0.002355920 0.004730035 0.003525840 0.000365121 -0.004114279 -0.005609336 0.001510680 -0.001929675 -0.001037624 0.000127057 0.006327974 0.005716957 -0.016117687 -0.005177284 0.064535802 0.015591105 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -437.633625400711 -437.633644877847 -0.000019477136 -437.633643258403 0.000001619444 -437.633644988349 -0.000001729946 -437.633645165527 -0.000000177177 -437.633645189948 -0.000000024421 -437.633645194211 -0.000000004263 -437.633645194278 -0.000000000067 -437.633645194284 -0.000000000006 -437.633645194283 0.000000000001 -437.633645194 10 4.357324188541e+02 -1.833980084731e+03 5.562990026730e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12749312. IVT= 48768 IEndB= 48768 NGot= 2818572288 MDV= 2806754995 LenX= 2806754995 LenY= 2806744950 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= 4851 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809074 -18.808527 -18.784599 -14.209358 -9.982052 -9.974701 -9.919589 -9.898410 -1.115158 -0.961819 -0.953379 -0.778076 -0.693298 -0.646464 -0.581376 -0.529599 -0.502392 -0.483382 -0.460097 -0.449692 -0.415832 -0.403268 -0.377431 -0.359729 -0.351694 -0.346614 -0.328514 -0.299493 -0.276541 -0.262443 -0.245588 -0.241150 -0.132053 0.012718 0.048948 0.077903 0.083230 0.108574 0.110389 0.114300 0.139060 0.143039 0.149707 0.159931 0.174895 0.183647 0.195219 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 1.13238 0.85945 0.94747 0.92146 1.09461 1.08810 1.24756 0.37775 0.30905 0.46222 1.13278 0.85882 0.99257 0.93213 1.15128 0.99515 1.13588 0.35443 0.31210 0.33727 1.13277 0.85882 0.99080 0.93396 1.25548 1.13457 0.89467 0.42438 0.39261 0.20261 1.15975 0.83055 0.90932 0.59852 0.98952 0.95751 0.94100 0.19148 0.24259 0.05105 1.17447 0.81397 0.75008 0.54768 0.75419 0.87496 0.93553 0.02172 0.02080 0.14997 1.17449 0.81414 0.74625 0.54885 0.73437 0.86654 0.92833 0.02795 0.05461 0.17558 1.17421 0.81436 0.72370 0.70831 0.93922 0.84499 0.94043 0.24759 0.11029 0.21625 1.17421 0.81432 0.72666 0.68688 0.93514 0.85966 0.93034 0.21679 0.11852 0.22376 0.51039 0.23199 0.51334 0.25640 0.50660 0.25224 0.50763 0.24540 0.50626 0.26265 0.50833 0.25287 0.50755 0.26548 0.50696 0.26189 0.48886 0.16062 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C H H H H H H H H H -0.440052 -0.202418 -0.220664 0.128713 -0.043360 -0.071098 -0.719349 -0.686292 0.257623 0.230256 0.241157 0.246967 0.231091 0.238797 0.226972 0.231142 0.350514 0.00000 9.81768251e-01 -9.08403822e-01 -3.16571898e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4954 -2.3089 -0.0805 3.4007 -58.5781 -43.2404 -49.9866 0.9286 -4.2632 -0.5545 -7.9764 7.3613 0.6151 0.9286 -4.2632 -0.5545 -4.9168 -1.7156 4.6389 6.5756 -11.9672 -5.7644 5.5232 -0.1246 -1.5078 5.6957 -736.8627 -418.1829 -158.6893 -10.3247 -28.9807 -10.8136 -6.4267 -11.7461 -1.5465 -162.3177 -148.0545 -95.9417 -0.3425 -4.8413 0.2782 0 -437.6336452 3.181E-9 6.588E-5 -5.9302823,5.4729565,0.4573258,0.6903959,-3.1695701,-0.4122234 C01 [X(C4H9N1O3)] 0.9817683 -0.9084038 -0.0316572 @ -0.000116214 0.000054163 -0.000014362 -0.000099216 0.000108806 0.000166897 0.000049266 -0.000002509 0.000097903 0.000027098 -0.000146391 -0.000284641 0.000047948 0.000032486 0.000012282 0.000109510 -0.000086482 0.000041395 -0.000050749 -0.000014384 -0.000008538 -0.000011333 0.000080838 -0.000015745 0.000006042 0.000015684 0.000015352 -0.000018647 0.000000130 -0.000021491 0.000010380 -0.000010003 -0.000019967 0.000007344 0.000001943 0.000020426 0.000020898 0.000003667 0.000010099 -0.000006176 0.000006722 -0.000010723 -0.000008802 0.000008851 0.000002426 0.000008295 -0.000021302 0.000001015 0.000024357 -0.000032218 0.000007673 110.0477 AuxInfo=1/0/N:7,8,5,6,4,1,2,3/E:(7,8)/CRV:7.1,8.1/rA:17OO1O1NCCCCHHHHHHHHH/rB:;;s2s3;s4;s1s5;s5;s6;s5;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000158291 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.0477 0 1 AuxInfo=1/0/N:7,8,5,6,4,1,2,3/E:(7,8)/CRV:7.1,8.1/rA:17OO1O1NCCCCHHHHHHHHH/rB:;;s2s3;s4;s1s5;s5;s6;s5;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22980.inp" -scrdir="/scratch/" chk=000158291-Freq.chk nprocshared=12 mem=21GB #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 000158291 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 2 0 0 0 0 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 (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| 0.000278 0.000074 0.014537 0.005029 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.371018e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 404.3150401580 98 228 98 32 32 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0477 AuxInfo=1/0/N:7,8,5,6,4,1,2,3/E:(7,8)/CRV:7.1,8.1/rA:17OO1O1NCCCCHHHHHHHHH/rB:;;s2s3;s4;s1s5;s5;s6;s5;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.664121 0.000000 4.301175 2.283409 0.000000 3.793010 1.286511 1.290178 0.000000 2.471980 2.421494 2.410108 1.532257 0.000000 1.469884 3.402286 2.983827 2.499294 1.568803 0.000000 2.946650 3.506755 2.914273 2.504034 1.535921 2.593756 0.000000 2.401398 3.480033 3.697316 3.057267 2.578904 1.530096 3.947294 0.000000 2.811449 2.427441 3.267296 2.106352 1.102692 2.201981 2.195177 2.733854 0.000000 2.135307 3.751604 2.621431 2.658154 2.175854 1.110842 2.856773 2.186894 3.087021 0.000000 3.227924 4.001643 2.711259 2.809803 2.191213 2.814972 1.103850 4.280010 3.113659 2.637002 0.000000 3.986694 3.476276 3.162631 2.718860 2.189521 3.550831 1.103336 4.761933 2.558841 3.823437 1.787844 0.000000 2.662765 4.366976 3.962876 3.456955 2.163370 2.885223 1.103284 4.232742 2.505805 3.320596 1.805639 1.780259 0.000000 2.663708 4.504625 4.442422 4.016116 3.529625 2.167123 4.752418 1.102274 3.773122 2.506277 4.931175 5.665059 4.944355 0.000000 3.383925 2.895280 3.296222 2.715639 2.829445 2.190663 4.298094 1.103648 3.007924 2.565281 4.586000 4.958483 4.811916 1.791241 0.000000 2.613364 3.693267 4.425886 3.525257 2.850582 2.172761 4.223939 1.104036 2.565377 3.100212 4.789592 4.945860 4.336929 1.787165 1.792726 0.000000 0.990333 5.150260 4.422811 4.120000 2.804626 2.031569 2.763920 3.254506 3.337894 2.301481 2.810024 3.839220 2.357296 3.457376 4.150364 3.581506 0.000000 C4H9NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0477 AuxInfo=1/0/N:7,8,5,6,4,1,2,3/E:(7,8)/CRV:7.1,8.1/rA:17OO1O1NCCCCHHHHHHHHH/rB:;;s2s3;s4;s1s5;s5;s6;s5;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;; 2.7997175 1.5469857 1.2254501 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= 2211 NPrTT= 11221 LenC2= 2157 LenP2D= 8035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.94D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -437.302885298581 -437.319695870177 -0.016810571596 -437.287397437296 0.032298432882 -435.897121310767 1.390276126528 -435.897183177760 -0.000061866993 -435.261309473258 0.635873704502 -436.669973100581 -1.408663627323 -429.558163877267 7.111809223314 -437.356675802366 -7.798511925099 -437.503054785948 -0.146378983582 -437.597259258012 -0.094204472064 -437.605451394908 -0.008192136896 -437.622889256575 -0.017437861668 -437.633181266928 -0.010292010352 -437.633657506300 -0.000476239372 -437.633663420904 -0.000005914604 -437.633664198502 -0.000000777598 -437.633664223089 -0.000000024587 -437.633664224183 -0.000000001094 -437.633664224401 -0.000000000219 -437.633664224408 -0.000000000006 -437.633664224 21 4.357323310430e+02 -1.833980009629e+03 5.562989742039e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12749868. IVT= 49324 IEndB= 49324 NGot= 2818572288 MDV= 2806754439 LenX= 2806754439 LenY= 2806744394 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= 4851 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2818572016 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12744580. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.91D-15 1.85D-09 XBig12= 1.10D+02 6.60D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.91D-15 1.85D-09 XBig12= 4.22D+01 1.65D+00. 51 vectors produced by pass 2 Test12= 3.91D-15 1.85D-09 XBig12= 1.54D-01 5.90D-02. 51 vectors produced by pass 3 Test12= 3.91D-15 1.85D-09 XBig12= 5.29D-05 7.73D-04. 29 vectors produced by pass 4 Test12= 3.91D-15 1.85D-09 XBig12= 4.62D-09 1.11D-05. 3 vectors produced by pass 5 Test12= 3.91D-15 1.85D-09 XBig12= 2.82D-13 5.85D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 236 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 68.037 4.800 62.677 0.755 5.272 58.587 114.913 18.205 100.767 5.618 34.953 148.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT285.900S Sat Sep 2 03:43:42 2017 -18.80907 -18.80853 -18.78460 -14.20936 -9.98205 -9.97471 -9.91959 -9.89841 -1.11516 -0.96182 -0.95338 -0.77808 -0.69330 -0.64647 -0.58138 -0.52960 -0.50239 -0.48338 -0.46010 -0.44969 -0.41583 -0.40327 -0.37743 -0.35973 -0.35169 -0.34661 -0.32851 -0.29949 -0.27654 -0.26244 -0.24559 -0.24115 -0.13205 0.01272 0.04895 0.07791 0.08322 0.10857 0.11039 0.11430 0.13906 0.14304 0.14970 0.15993 0.17490 0.18364 0.19522 0.20871 0.23192 0.24505 0.26860 0.27813 0.29725 0.31594 0.32936 0.34907 0.37151 0.39411 0.42425 0.45383 0.49490 0.50632 0.53342 0.57451 0.59341 0.64264 0.66715 0.68370 0.70796 0.72390 0.76344 0.79754 0.82059 0.84822 0.89681 0.92206 0.95422 1.00074 1.06482 1.07898 1.08218 1.09713 1.13764 1.17372 1.18792 1.26078 1.32307 1.58166 1.64042 1.70538 22.42589 22.55981 22.60847 22.62136 31.24332 41.44109 41.46948 41.53093 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C H H H H H H H H H -0.440045 -0.202412 -0.220651 0.128727 -0.043498 -0.071090 -0.719297 -0.686321 0.257643 0.230268 0.241167 0.246970 0.231091 0.238804 0.226976 0.231146 0.350520 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O N C C C C -0.089524 -0.202412 -0.220651 0.128727 0.214145 0.159179 -0.000069 0.010606 0.00000 9.98001630e-01 8.90887010e-01 1.85841541e-02 6.80365121e+01 4.80029751e+00 6.26771678e+01 7.54722341e-01 5.27189061e+00 5.85872081e+01 -4.5152 -0.0004 0.0002 0.0004 11.5182 13.2839 46.9412 58.6377 166.5014 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 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 46.7194 58.5901 166.4961 194.3788 217.9393 258.9763 264.6158 332.6595 354.9432 381.1394 444.9108 511.0051 652.1654 663.8402 799.6568 828.2139 885.1027 984.1955 1017.1037 1053.5608 1087.6757 1116.0019 1149.2270 1206.4819 1235.5685 1256.0829 1289.5412 1333.3075 1369.9137 1388.7431 1403.7307 1421.5785 1461.3616 1472.3567 1477.6672 1482.3992 2978.2215 2998.8980 3002.0584 3073.1127 3099.8032 3101.7974 3107.3362 3110.0157 3568.4357 6.5182 3.7040 4.0652 1.0944 1.1327 3.6433 2.5945 1.3709 4.0070 2.3521 3.1351 3.7487 4.4591 7.1661 4.7328 2.1844 2.5950 1.2619 2.0883 1.8210 1.8572 2.6965 2.1202 2.0068 1.8667 1.6859 1.4075 1.2959 1.4185 1.2769 1.2765 3.5409 1.0629 1.0563 1.0463 1.0433 1.0850 1.0355 1.0362 1.0882 1.0994 1.0999 1.1002 1.1000 1.0664 0.0084 0.0075 0.0664 0.0244 0.0317 0.1440 0.1070 0.0894 0.2974 0.2013 0.3656 0.5767 1.1174 1.8606 1.7831 0.8828 1.1978 0.7202 1.2728 1.1909 1.2945 1.9787 1.6498 1.7210 1.6790 1.5672 1.3790 1.3573 1.5685 1.4509 1.4820 4.2160 1.3373 1.3491 1.3460 1.3507 5.6700 5.4869 5.5024 6.0549 6.2239 6.2350 6.2587 6.2688 8.0006 0.3409 3.3278 5.5099 1.8928 10.5675 9.6244 21.3807 122.8832 6.0898 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