Gaussian 09 GINC-KIMIK2030 CBGUSER 000262019 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.1164 0 1 AuxInfo=1/0/N:9,10,12,11,7,8,5,6,4,3,2,1/CRV:3.2,4.2,5.3,6.3,7.3,8.3,10.1,11.1/rA:21NN1N1CC3C3C3C3CCC2C2HHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s5;s1;s2s4;s3s6;s4;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32191.inp" -scrdir="/scratch/" chk=000262019.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 000262019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 3 4 4 4 4 5 5 6 6 7 8 9 9 9 10 10 10 7 8 10 11 12 5 6 11 13 7 9 8 12 14 15 16 17 18 19 20 21 1.4213 1.3844 1.4776 1.1543 1.1581 1.5189 1.5113 1.4725 1.1291 1.351 1.4891 1.3681 1.4191 1.0926 1.0984 1.098 1.1006 1.1025 1.1054 1.1059 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 7 7 8 5 5 5 6 6 11 4 4 7 4 4 8 1 1 5 1 1 6 5 5 5 16 16 17 1 1 1 19 19 20 1 1 1 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 10 10 6 11 13 11 13 13 7 9 9 8 12 12 5 14 14 6 15 15 16 17 18 17 18 18 19 20 21 20 21 21 120.1933 118.7793 121.0272 111.564 108.9598 109.2474 109.7517 109.1955 108.0522 121.825 116.1269 122.0463 122.2554 117.2254 120.5185 121.5032 115.585 122.8972 121.248 117.2584 121.4792 113.1279 111.3253 111.2968 106.9797 106.7407 107.0307 110.7691 110.6808 111.5664 108.4768 107.6839 107.5255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 2 3 2 3 11 12 11 12 4 6 4 6 18 2 18 2 -1 -1 -2 -2 179.6786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2865 180.1874 179.4994 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 8 8 10 10 7 7 10 10 7 7 7 8 8 8 6 6 11 11 13 13 5 5 11 11 13 13 4 4 9 9 4 4 4 7 7 7 4 4 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 5 14 5 14 6 15 6 15 19 20 21 19 20 21 7 9 7 9 7 9 8 12 8 12 8 12 1 14 1 14 16 17 18 16 17 18 1 15 1 15 -5.0097 173.6399 175.1551 -6.1953 4.046 -174.5948 -176.1225 5.2367 59.9602 -60.4013 179.9092 -119.8736 119.7649 0.0754 11.7756 -168.7045 -109.5562 69.9638 132.6033 -47.8768 -12.774 167.5435 108.0966 -71.5859 -133.632 46.6855 -3.6679 177.7827 176.8405 -1.7088 -176.7439 62.7496 -56.5673 2.7749 -117.7317 122.9515 5.5586 -175.8582 -174.7692 3.8141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3898 LenP2D= 13913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.57D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00170 0.00532 0.01099 0.01226 0.01375 0.01829 0.01895 0.02206 0.02278 0.05530 0.06023 0.06462 0.06938 0.07178 0.07257 0.07323 0.07382 0.08976 0.09440 0.10140 0.15857 0.15906 0.15987 0.15993 0.16047 0.16111 0.16323 0.16584 0.17016 0.23099 0.23496 0.23986 0.25173 0.25310 0.28888 0.29949 0.30609 0.30795 0.33015 0.33115 0.33455 0.33624 0.33782 0.33942 0.34363 0.34490 0.34842 0.35014 0.37562 0.41121 0.43177 0.46918 0.50026 0.57880 1.14575 1.31736 RFO step: Lambda=-3.84026045D-07. 1 2 3 0.00185799 0.00000417 0.00000000 0.00002531 0.00002499 0.00002499 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.67346 2.60963 2.78438 2.25585 2.26802 2.90842 2.90882 2.82746 2.09824 2.57753 2.85032 2.61286 2.69233 2.06698 2.06592 2.08500 2.09456 2.09342 2.08885 2.08896 2.08151 2.07104 2.08378 2.12700 1.93102 1.91705 1.90636 1.94415 1.91455 1.84871 2.10203 2.04065 2.13971 2.11167 2.07126 2.09977 2.15535 2.00848 2.11868 2.14216 2.03543 2.10489 1.95181 1.93899 1.93817 1.88361 1.88486 1.86288 1.93112 1.93775 1.91288 1.89969 1.89057 1.89076 3.13221 3.12622 3.16942 3.11042 -0.13706 2.96543 3.05958 -0.12111 0.11938 -2.98213 -3.07870 0.10298 0.91446 -1.19687 2.99820 -2.17026 2.00160 -0.08652 0.29855 -2.88478 -1.85490 1.24495 2.40777 -0.77557 -0.31621 2.85883 1.82150 -1.28664 -2.42055 0.75449 -0.09171 3.09137 3.09406 -0.00604 -3.10731 1.07005 -1.00046 -0.00844 -2.11427 2.09841 0.12400 -3.05923 -3.05159 0.04837 -0.00004 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00004 -0.00001 -0.00010 0.00010 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00005 0.00000 0.00003 0.00002 0.00005 -0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00004 -0.00016 -0.00011 0.00009 -0.00003 -0.00004 0.00000 0.00000 -0.00004 0.00017 -0.00004 -0.00011 0.00019 0.00000 -0.00018 0.00010 -0.00005 -0.00005 0.00012 -0.00005 -0.00006 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00006 -0.00004 0.00003 0.00005 -0.00009 0.00009 -0.00009 -0.00024 -0.00052 -0.00044 0.00108 0.00093 0.00005 -0.00010 -0.00083 -0.00097 0.00018 0.00004 -0.00352 -0.00351 -0.00364 -0.00457 -0.00456 -0.00469 -0.00130 -0.00065 -0.00135 -0.00070 -0.00126 -0.00062 0.00154 0.00117 0.00157 0.00120 0.00153 0.00116 0.00007 0.00022 -0.00062 -0.00046 0.00041 0.00041 0.00039 0.00108 0.00108 0.00106 -0.00054 -0.00039 -0.00016 -0.00001 -0.00006 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00005 -0.00001 0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00003 -0.00005 0.00005 -0.00002 -0.00004 0.00018 -0.00013 -0.00005 0.00004 0.00001 0.00003 0.00002 -0.00004 -0.00002 -0.00002 0.00002 -0.00006 0.00002 0.00003 -0.00002 0.00006 -0.00004 0.00000 0.00004 -0.00004 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00002 -0.00020 0.00029 -0.00005 -0.00008 -0.00001 0.00004 0.00006 0.00024 0.00048 0.00049 -0.00045 -0.00016 -0.00053 -0.00024 0.00024 0.00027 0.00034 0.00036 -0.00102 -0.00099 -0.00118 -0.00111 -0.00107 -0.00127 0.00040 -0.00014 0.00037 -0.00017 0.00039 -0.00015 -0.00059 -0.00039 -0.00056 -0.00036 -0.00058 -0.00038 0.00010 -0.00021 0.00067 0.00037 -0.00071 -0.00075 -0.00070 -0.00127 -0.00130 -0.00126 0.00030 0.00027 0.00010 0.00007 -0.00004 0.00000 0.00002 -0.00002 -0.00002 -0.00002 -0.00005 0.00005 0.00004 0.00003 0.00005 0.00003 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00006 0.00005 0.00000 -0.00002 0.00017 -0.00009 0.00003 0.00001 -0.00003 0.00004 0.00002 -0.00008 0.00013 -0.00005 -0.00008 0.00010 0.00004 -0.00013 0.00004 0.00003 -0.00007 0.00007 0.00001 -0.00008 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00025 0.00025 -0.00002 -0.00002 -0.00009 0.00014 -0.00003 0.00000 -0.00004 0.00004 0.00063 0.00077 -0.00046 -0.00032 -0.00059 -0.00071 0.00054 0.00042 -0.00454 -0.00451 -0.00482 -0.00567 -0.00564 -0.00595 -0.00090 -0.00079 -0.00098 -0.00087 -0.00087 -0.00076 0.00094 0.00078 0.00101 0.00084 0.00095 0.00078 0.00017 0.00002 0.00005 -0.00009 -0.00031 -0.00034 -0.00032 -0.00019 -0.00022 -0.00020 -0.00024 -0.00011 -0.00006 0.00006 2.67343 2.60964 2.78440 2.25583 2.26800 2.90840 2.90877 2.82751 2.09828 2.57756 2.85038 2.61289 2.69237 2.06697 2.06590 2.08499 2.09455 2.09342 2.08879 2.08901 2.08151 2.07102 2.08395 2.12691 1.93105 1.91706 1.90633 1.94419 1.91457 1.84863 2.10216 2.04060 2.13964 2.11176 2.07130 2.09964 2.15539 2.00851 2.11862 2.14223 2.03544 2.10481 1.95181 1.93899 1.93815 1.88363 1.88487 1.86287 1.93086 1.93801 1.91285 1.89966 1.89048 1.89090 3.13218 3.12621 3.16938 3.11046 -0.13643 2.96620 3.05912 -0.12143 0.11879 -2.98284 -3.07816 0.10340 0.90992 -1.20138 2.99337 -2.17593 1.99596 -0.09247 0.29765 -2.88558 -1.85587 1.24408 2.40689 -0.77634 -0.31527 2.85961 1.82251 -1.28580 -2.41960 0.75527 -0.09154 3.09139 3.09412 -0.00614 -3.10762 1.06971 -1.00077 -0.00864 -2.11449 2.09822 0.12376 -3.05934 -3.05165 0.04844 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000018 0.009724 0.001858 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.568738e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 3 4 4 4 4 5 5 6 6 7 8 9 9 9 10 10 10 7 8 10 11 12 5 6 11 13 7 9 8 12 14 15 16 17 18 19 20 21 1.4147 1.381 1.4734 1.1937 1.2002 1.5391 1.5393 1.4962 1.1103 1.364 1.5083 1.3827 1.4247 1.0938 1.0932 1.1033 1.1084 1.1078 1.1054 1.1054 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 7 7 8 5 5 5 6 6 11 4 4 7 4 4 8 1 1 5 1 1 6 5 5 5 16 16 17 1 1 1 19 19 20 1 1 1 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 10 10 6 11 13 11 13 13 7 9 9 8 12 12 5 14 14 6 15 15 16 17 18 17 18 18 19 20 21 20 21 21 118.6618 119.3919 121.8681 110.6394 109.8389 109.2266 111.3917 109.6957 105.9234 120.4373 116.9207 122.5965 120.9895 118.6746 120.308 123.4925 115.0772 121.3915 122.7367 116.6217 120.6014 111.8304 111.0959 111.0491 107.9231 107.9947 106.735 110.6449 111.0252 109.5997 108.844 108.3217 108.3324 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 2 3 2 11 12 11 4 6 4 18 2 18 -1 -1 -2 179.4625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.119 181.5941 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 8 8 10 10 7 7 10 10 7 7 7 8 8 8 6 6 11 11 13 13 5 5 11 11 13 13 4 4 9 9 4 4 4 7 7 7 4 4 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 5 14 5 14 6 15 6 15 19 20 21 19 20 21 7 9 7 9 7 9 8 12 8 12 8 12 1 14 1 14 16 17 18 16 17 18 1 15 1 -7.8531 169.9068 175.3011 -6.939 6.8397 -170.8636 -176.3963 5.9003 52.3945 -68.5758 171.7839 -124.3465 114.6832 -4.957 17.1059 -165.286 -106.2779 71.3302 137.9548 -44.4371 -18.1175 163.7989 104.3644 -73.7191 -138.6873 43.2291 -5.2547 177.1222 177.2768 -0.3462 -178.0359 61.3091 -57.3219 -0.4838 -121.1388 120.2302 7.1046 -175.2808 -174.843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:9,10,12,11,7,8,5,6,4,3,2,1/CRV:3.2,4.2,5.3,6.3,7.3,8.3,10.1,11.1/rA:21NN1N1CC3C3C3C3CCC2C2HHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s5;s1;s2s4;s3s6;s4;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.730932 0.000000 4.805373 4.547279 0.000000 2.896797 2.626798 3.533394 0.000000 2.419079 3.431946 4.910341 1.518855 0.000000 2.398564 3.446774 2.577213 1.511314 2.505662 0.000000 1.421260 4.345814 5.379231 2.509243 1.351014 2.810738 0.000000 1.384389 4.361669 3.478377 2.522424 2.825680 1.368075 2.432196 0.000000 3.798963 3.849404 6.039974 2.552686 1.489081 3.860247 2.485460 4.311055 0.000000 1.477598 5.998228 5.941689 4.369056 3.746286 3.752503 2.495066 2.491703 4.978476 0.000000 3.813519 1.154278 3.917839 1.472534 2.434876 2.440613 3.416126 3.428984 3.080512 5.183680 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15910 0.83123 0.82070 0.67493 0.96878 0.98469 1.14966 0.04695 0.08885 0.36645 1.16036 0.82965 0.94865 0.72234 0.87505 0.88981 0.98189 0.19297 0.19174 0.17462 1.16033 0.82969 0.94449 0.74030 1.04330 0.84891 0.85559 0.16008 0.19529 0.22251 1.17423 0.81402 0.72332 0.68384 0.89985 0.87635 0.89690 0.05027 0.00596 0.16455 1.17432 0.81410 0.74740 0.35491 0.87216 0.90326 0.82116 -0.20286 -0.05636 0.15338 1.17414 0.81422 0.73543 0.34928 0.88177 0.87787 0.90918 -0.04299 -0.22156 0.19860 1.17435 0.81411 0.75342 0.49429 0.96342 0.81298 0.83192 0.15752 0.12584 0.23596 1.17439 0.81403 0.75933 0.51602 0.84429 0.94829 0.79879 0.09927 0.17003 0.20887 1.17415 0.81429 0.72264 0.74263 0.93889 0.88669 0.92644 0.24438 0.15942 0.22395 1.17425 0.81440 0.73599 0.70808 0.85047 0.89841 0.94127 0.12607 0.16620 0.19583 1.17462 0.81365 0.78266 0.32453 0.82443 0.83344 0.88427 0.19561 0.19950 0.15501 1.17452 0.81361 0.78013 0.31234 0.93973 0.82783 0.81225 0.18795 0.23718 0.21235 0.49952 0.23322 0.51477 0.22764 0.51042 0.22075 0.51195 0.25865 0.50939 0.25868 0.50819 0.23563 0.51081 0.24741 0.51004 0.24238 0.50992 0.25787 -8.4087 -1.0178 -1.4635 8.5956 -76.3605 -69.0622 -74.2013 6.9555 -4.2042 -11.0206 -3.1525 4.1458 -0.9933 6.9555 -4.2042 -11.0206 -63.7913 -19.5391 -7.2362 -31.9103 9.6020 6.1235 0.3123 -7.7290 -5.8742 -9.9569 -1443.4399 -1104.9349 -300.2409 97.4432 11.1072 12.9450 -37.1538 -13.9393 -8.4068 -461.9260 -293.6117 -256.9808 -43.1127 -14.5346 -11.9146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:9,10,12,11,7,8,5,6,4,3,2,1/CRV:3.2,4.2,5.3,6.3,7.3,8.3,10.1,11.1/rA:21NN1N1CC3C3C3C3CCC2C2HHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s5;s1;s2s4;s3s6;s4;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.753396 0.000000 4.872710 4.757872 0.000000 2.930289 2.689700 3.610844 0.000000 2.447767 3.511945 4.981658 1.539070 0.000000 2.425682 3.552179 2.624589 1.539280 2.531449 0.000000 1.414736 4.378982 5.424500 2.521126 1.363968 2.811986 0.000000 1.380957 4.417112 3.542381 2.544170 2.835311 1.382666 2.404715 0.000000 3.840194 3.973347 6.133290 2.597279 1.508326 3.908182 2.520332 4.338840 0.000000 1.473428 5.994256 6.004887 4.397238 3.769343 3.777799 2.493702 2.495311 5.009717 0.000000 3.831900 1.193742 4.063844 1.496226 2.484041 2.507620 3.433275 3.462361 3.166905 5.188438 0.000000 3.717772 4.051745 1.200186 2.550254 3.839542 1.424718 4.228564 2.435119 5.079018 4.928600 3.192543 0.000000 3.827927 3.189220 3.576696 1.110339 2.174185 2.180428 3.324288 3.354386 2.755012 5.297081 2.093589 2.737905 0.000000 2.123582 5.198545 6.501584 3.531283 2.147329 3.898043 1.093799 3.356887 2.766886 2.621474 4.347308 5.308750 4.249578 0.000000 2.110736 5.230067 3.545061 3.544579 3.924094 2.155437 3.375108 1.093236 5.424444 2.665318 4.365371 2.674344 4.272831 4.214509 0.000000 4.069809 4.853672 7.066679 3.547120 2.174875 4.696353 2.656362 4.859782 1.103333 4.985767 4.120120 5.964845 3.798323 2.439840 5.911055 0.000000 4.477425 4.516911 6.122729 2.893316 2.169574 4.191500 3.255665 4.795914 1.108392 5.703847 3.644810 5.177339 2.612104 3.547041 5.848060 1.788453 0.000000 4.494917 3.392892 6.399203 2.862831 2.168529 4.325366 3.249703 4.897296 1.107789 5.679934 2.879003 5.403207 3.029158 3.534927 5.987961 1.788777 1.778440 0.000000 2.131033 6.773203 6.700019 4.941074 4.080245 4.450402 2.752082 3.245623 5.131463 1.105371 5.892221 5.623107 5.720142 2.534091 3.447107 4.925574 5.738999 5.936287 0.000000 2.135814 5.980442 6.664601 4.832039 4.128292 4.385044 2.868945 3.194733 5.256364 1.105430 5.351467 5.575273 5.830265 2.819019 3.409279 5.143990 6.102225 5.773808 1.798097 0.000000 2.114969 6.482047 5.809900 4.903475 4.559577 3.959201 3.400825 2.577329 5.908516 1.101486 5.691179 4.863002 5.774227 3.679631 2.271909 5.987417 6.532444 6.568718 1.789020 1.789189 0.000000 1.0282935 0.8635991 0.5670040 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3895 LenP2D= 13856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.64D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -511.673793615155 -511.652513755806 0.021279859349 -511.782718535490 -0.130204779684 -511.818364327560 -0.035645792070 -511.840517406755 -0.022153079195 -511.845209106374 -0.004691699619 -511.845614826075 -0.000405719701 -511.845641651783 -0.000026825708 -511.845644632705 -0.000002980922 -511.845645842653 -0.000001209948 -511.845626150773 0.000019691880 -511.845626314620 -0.000000163847 -511.845626287378 0.000000027242 -511.845626337356 -0.000000049978 -511.845626343794 -0.000000006437 -511.845626344005 -0.000000000211 -511.845626344027 -0.000000000022 -511.845626344038 -0.000000000011 -511.845626344 18 5.097384453144e+02 -2.443005589990e+03 7.946826155799e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.30823660e+00 -4.00440128e-01 -5.75795791e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.008112542 -0.008851865 0.006298450 0.038004461 0.043773247 0.067208213 0.083709207 -0.035021691 -0.013219106 0.003345360 0.003897438 -0.012287756 -0.004013567 0.005900639 -0.005645520 0.009620856 -0.007595912 -0.004096333 0.001095903 -0.016212528 0.004633787 -0.011120875 -0.001477233 0.001970044 -0.002962839 0.009847333 -0.000657662 -0.002458345 0.001460917 0.000179708 -0.028916544 -0.033833070 -0.061166300 -0.077786327 0.029320124 0.013454549 -0.003312033 0.000348198 0.009874218 0.000070175 -0.000111579 -0.000429004 -0.001283525 0.003846731 -0.001375698 -0.004200877 -0.001185913 0.000532336 0.002985728 0.000949450 -0.004540901 0.002844516 0.002378415 0.001175061 -0.000474077 0.000305494 -0.000594743 0.000032006 0.000187975 0.000011633 0.002933340 0.002073832 -0.001324979 0.083709207 0.021983954 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -511.854757734601 -511.855572754876 -0.000815020275 -511.855573740439 -0.000000985563 -511.855573001479 0.000000738959 -511.855575411781 -0.000002410302 -511.855547598827 0.000027812954 -511.855547673796 -0.000000074969 -511.855547644159 0.000000029636 -511.855547757681 -0.000000113522 -511.855547766544 -0.000000008863 -511.855547766828 -0.000000000284 -511.855547766859 -0.000000000031 -511.855547766858 0.000000000000 -511.855547766870 -0.000000000011 -511.855547767 14 5.092143196712e+02 -2.428482794292e+03 7.877201791891e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.077424 -14.016723 -14.008185 -9.977705 -9.977669 -9.965697 -9.961905 -9.953029 -9.948896 -9.943987 -9.943556 -9.913798 -0.924220 -0.840476 -0.829414 -0.785383 -0.746115 -0.698126 -0.667746 -0.642393 -0.589297 -0.519240 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6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15910 0.83122 0.82233 0.67114 0.97402 0.99031 1.14172 0.04675 0.09022 0.35721 1.16046 0.82960 0.95551 0.74886 0.85893 0.87519 0.97042 0.21042 0.20698 0.18415 1.16044 0.82964 0.95172 0.76595 1.01217 0.83787 0.85339 0.17195 0.20922 0.23877 1.17428 0.81403 0.72320 0.69824 0.89651 0.86500 0.88874 0.05958 0.01849 0.15069 1.17437 0.81414 0.74722 0.37629 0.85996 0.89268 0.81917 -0.19462 -0.04474 0.15394 1.17419 0.81426 0.73539 0.36599 0.87647 0.86503 0.90432 -0.04729 -0.21475 0.20283 1.17435 0.81414 0.75414 0.48231 0.96093 0.81738 0.82760 0.15764 0.12786 0.23216 1.17439 0.81406 0.76119 0.50245 0.84383 0.94948 0.79483 0.10148 0.16844 0.20881 1.17419 0.81431 0.72210 0.74894 0.93434 0.87847 0.92169 0.23790 0.16297 0.22114 1.17425 0.81439 0.73707 0.70678 0.85058 0.89756 0.94374 0.12204 0.16137 0.19535 1.17470 0.81370 0.78785 0.35630 0.80164 0.81498 0.87377 0.20152 0.19971 0.14465 1.17458 0.81369 0.78287 0.34675 0.92350 0.81461 0.79922 0.17414 0.23826 0.21912 0.50642 0.22297 0.51483 0.23429 0.51293 0.21962 0.50968 0.26418 0.50635 0.26284 0.50580 0.24105 0.51029 0.24922 0.50974 0.23900 0.51083 0.25851 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N N C C C C C C C C C H H H H H H H H H -0.084004 -0.000517 -0.031126 -0.288755 0.401592 0.323568 -0.348505 -0.318952 -0.816048 -0.603132 -0.168830 -0.286747 0.270608 0.250885 0.267449 0.226134 0.230806 0.253158 0.240489 0.251267 0.230661 0.00000 -3.35231675e+00 -3.75050862e-01 -5.80858850e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.5207 -0.9533 -1.4764 8.7001 -76.0524 -69.5659 -75.3885 7.8139 -3.9819 -11.8074 -2.3835 4.1031 -1.7196 7.8139 -3.9819 -11.8074 -65.5713 -17.2420 -9.0261 -33.1521 10.9477 6.9616 -1.9411 -8.1240 -7.1680 -10.8742 -1446.9183 -1132.8383 -340.1229 112.7712 19.9127 26.6971 -48.6348 -14.3915 -22.3111 -470.7852 -303.4042 -271.3807 -50.9767 -12.0406 -9.3008 0 -511.8555478 5.025E-9 1.889E-5 -1.7720423,3.0505312,-1.2784889,5.8094446,-2.9604368,-8.7785179 C01 [X(C9H9N3)] -3.3523167 -0.3750509 -0.5808588 @ 0.000026460 -0.000075921 -0.000039912 -0.000007824 0.000002656 0.000000594 0.000005564 0.000003869 0.000010969 -0.000005864 -0.000009874 -0.000005409 0.000016075 -0.000003608 0.000008354 0.000017662 0.000017024 0.000005034 -0.000024450 -0.000037630 0.000026958 0.000017929 0.000016128 0.000011424 -0.000010378 -0.000006075 -0.000013664 -0.000015377 0.000057658 0.000018483 0.000003196 0.000012081 0.000009112 0.000000249 0.000000034 0.000007353 -0.000000176 0.000002945 -0.000000930 -0.000007193 -0.000003465 -0.000006231 0.000010865 0.000014330 0.000000449 -0.000000781 -0.000003637 -0.000011344 0.000007231 0.000003426 0.000000608 -0.000005013 -0.000001994 0.000001807 -0.000013451 0.000003167 -0.000004423 -0.000003478 -0.000023790 0.000023835 -0.000011245 0.000032676 -0.000043066 150.1164 AuxInfo=1/0/N:9,10,12,11,7,8,5,6,4,3,2,1/CRV:3.2,4.2,5.3,6.3,7.3,8.3,10.1,11.1/rA:21NN1N1CC3C3C3C3CCC2C2HHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s5;s1;s2s4;s3s6;s4;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000262019 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.1164 0 1 AuxInfo=1/0/N:9,10,12,11,7,8,5,6,4,3,2,1/CRV:3.2,4.2,5.3,6.3,7.3,8.3,10.1,11.1/rA:21NN1N1CC3C3C3C3CCC2C2HHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s5;s1;s2s4;s3s6;s4;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-519.inp" -scrdir="/scratch/" chk=000262019-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 000262019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000156 0.000038 0.046394 0.011815 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.212977e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 619.6927268428 138 324 138 42 42 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:9,10,12,11,7,8,5,6,4,3,2,1/CRV:3.2,4.2,5.3,6.3,7.3,8.3,10.1,11.1/rA:21NN1N1CC3C3C3C3CCC2C2HHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s5;s1;s2s4;s3s6;s4;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.753397 0.000000 4.872711 4.757873 0.000000 2.930290 2.689700 3.610845 0.000000 2.447767 3.511945 4.981659 1.539070 0.000000 2.425683 3.552179 2.624589 1.539280 2.531449 0.000000 1.414737 4.378982 5.424500 2.521125 1.363968 2.811986 0.000000 1.380958 4.417112 3.542382 2.544170 2.835311 1.382666 2.404715 0.000000 3.840194 3.973346 6.133290 2.597278 1.508325 3.908181 2.520332 4.338840 0.000000 1.473428 5.994256 6.004888 4.397238 3.769343 3.777799 2.493702 2.495312 5.009718 0.000000 3.831900 1.193743 4.063844 1.496225 2.484040 2.507619 3.433275 3.462361 3.166904 5.188438 0.000000 3.717772 4.051744 1.200186 2.550254 3.839542 1.424718 4.228564 2.435119 5.079017 4.928600 3.192542 0.000000 3.827927 3.189220 3.576697 1.110339 2.174185 2.180428 3.324287 3.354386 2.755011 5.297082 2.093588 2.737905 0.000000 2.123582 5.198545 6.501585 3.531283 2.147329 3.898043 1.093799 3.356887 2.766886 2.621474 4.347308 5.308750 4.249578 0.000000 2.110736 5.230067 3.545061 3.544579 3.924094 2.155437 3.375108 1.093236 5.424444 2.665318 4.365371 2.674345 4.272832 4.214509 0.000000 4.069809 4.853671 7.066679 3.547120 2.174875 4.696353 2.656362 4.859782 1.103334 4.985767 4.120120 5.964844 3.798322 2.439840 5.911055 0.000000 4.477424 4.516911 6.122729 2.893315 2.169574 4.191500 3.255664 4.795914 1.108392 5.703847 3.644809 5.177338 2.612103 3.547041 5.848060 1.788453 0.000000 4.494917 3.392892 6.399204 2.862830 2.168528 4.325366 3.249703 4.897296 1.107788 5.679935 2.879003 5.403207 3.029158 3.534927 5.987962 1.788776 1.778439 0.000000 2.131032 6.773203 6.700020 4.941074 4.080245 4.450402 2.752082 3.245623 5.131463 1.105370 5.892221 5.623107 5.720141 2.534091 3.447107 4.925574 5.738998 5.936286 0.000000 2.135814 5.980442 6.664601 4.832040 4.128292 4.385044 2.868946 3.194733 5.256365 1.105429 5.351467 5.575273 5.830265 2.819019 3.409278 5.143990 6.102225 5.773808 1.798096 0.000000 2.114969 6.482047 5.809901 4.903476 4.559577 3.959202 3.400825 2.577329 5.908516 1.101485 5.691179 4.863003 5.774227 3.679631 2.271909 5.987417 6.532444 6.568718 1.789020 1.789188 0.000000 C9H9N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:9,10,12,11,7,8,5,6,4,3,2,1/CRV:3.2,4.2,5.3,6.3,7.3,8.3,10.1,11.1/rA:21NN1N1CC3C3C3C3CCC2C2HHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s5;s1;s2s4;s3s6;s4;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 1.0282934 0.8635991 0.5670039 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= 4095 NPrTT= 21189 LenC2= 3895 LenP2D= 13856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.64D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -511.695247812936 -511.651044807757 0.044203005179 -511.787097812641 -0.136053004884 -511.822709177691 -0.035611365049 -511.849068363188 -0.026359185497 -511.854998706729 -0.005930343541 -511.855536172744 -0.000537466015 -511.855561054353 -0.000024881609 -511.855565271545 -0.000004217191 -511.855567241005 -0.000001969460 -511.855573277294 -0.000006036289 -511.855573438114 -0.000000160820 -511.855573416527 0.000000021587 -511.855573454978 -0.000000038451 -511.855573468610 -0.000000013632 -511.855573468977 -0.000000000368 -511.855573469014 -0.000000000037 -511.855573469016 -0.000000000001 -511.855573469026 -0.000000000010 -511.855573469 19 5.092140836990e+02 -2.428482359626e+03 7.877199756149e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347509. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.11D-15 1.52D-09 XBig12= 3.89D+02 1.18D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.11D-15 1.52D-09 XBig12= 2.49D+02 3.45D+00. 63 vectors produced by pass 2 Test12= 6.11D-15 1.52D-09 XBig12= 1.93D+00 1.48D-01. 63 vectors produced by pass 3 Test12= 6.11D-15 1.52D-09 XBig12= 1.02D-03 3.29D-03. 44 vectors produced by pass 4 Test12= 6.11D-15 1.52D-09 XBig12= 1.33D-07 5.79D-05. 5 vectors produced by pass 5 Test12= 6.11D-15 1.52D-09 XBig12= 1.81D-11 4.77D-07. 2 vectors produced by pass 6 Test12= 6.11D-15 1.52D-09 XBig12= 1.64D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 303 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.196 -5.797 119.289 -4.515 -0.056 76.017 314.023 -13.617 204.678 -19.517 5.859 139.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT747.800S Thu Mar 8 01:22:00 2018 -14.07743 -14.01672 -14.00819 -9.97771 -9.97768 -9.96570 -9.96192 -9.95304 -9.94889 -9.94399 -9.94356 -9.91380 -0.92423 -0.84047 -0.82941 -0.78539 -0.74611 -0.69813 -0.66775 -0.64239 -0.58930 -0.51925 -0.51194 -0.48357 -0.46681 -0.45246 -0.43604 -0.41120 -0.39624 -0.38944 -0.38146 -0.36075 -0.35511 -0.34717 -0.31736 -0.30412 -0.30176 -0.29639 -0.29124 -0.28556 -0.25153 -0.19097 -0.08388 -0.02513 -0.02433 -0.00767 -0.00365 0.03613 0.05040 0.06309 0.07424 0.08944 0.09810 0.10574 0.12238 0.12643 0.13523 0.14269 0.14499 0.14956 0.16853 0.17738 0.18619 0.19949 0.21253 0.21796 0.23621 0.24574 0.25262 0.26392 0.26843 0.27961 0.30329 0.30711 0.31089 0.31652 0.34198 0.35036 0.35783 0.37141 0.37591 0.40602 0.40903 0.42321 0.42547 0.44834 0.47025 0.47883 0.48932 0.50697 0.51590 0.52451 0.54280 0.54695 0.60932 0.62229 0.62863 0.65689 0.65913 0.66703 0.66997 0.74761 0.79215 0.82820 0.84333 0.85764 0.88787 0.89482 0.93192 0.95090 0.98188 1.00819 1.03334 1.03734 1.05281 1.06742 1.07632 1.08779 1.15664 1.17314 1.24577 1.29057 1.32414 1.34493 1.35540 1.47176 22.30337 22.42033 22.50788 22.55297 22.59423 22.60271 22.63822 22.68734 22.70072 31.45908 31.48302 31.49467 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N N C C C C C C C C C H H H H H H H H H -0.084075 -0.000538 -0.031091 -0.288975 0.401768 0.323575 -0.348582 -0.318767 -0.816044 -0.603215 -0.168737 -0.286814 0.270616 0.250934 0.267396 0.226132 0.230800 0.253141 0.240506 0.251288 0.230681 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N C C C C C C C C C -0.084075 -0.000538 -0.031091 -0.018358 0.401768 0.323575 -0.097648 -0.051370 -0.105972 0.119260 -0.168737 -0.286814 0.00000 -3.35536620e+00 -7.83085093e-03 -6.76325077e-01 1.46195977e+02 -5.79666915e+00 1.19288939e+02 -4.51450081e+00 -5.64322080e-02 7.60165063e+01 -2.9493 -0.0005 -0.0005 -0.0004 9.5438 12.3391 31.5707 58.4346 98.4836 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.5104 58.2881 98.4792 122.6307 141.2662 166.8286 192.0699 215.9609 266.1399 320.4275 370.5837 387.1446 414.6316 461.7289 498.1469 506.0932 540.3044 556.0343 602.4452 641.1419 836.4234 870.7739 890.4551 896.2449 942.0056 983.9991 1018.5941 1047.2787 1090.2111 1117.0282 1142.4439 1165.8304 1263.4301 1267.5697 1284.7620 1336.7729 1358.9699 1404.0334 1406.0732 1448.4580 1456.4415 1467.7385 1475.1241 1494.9156 1624.6540 1700.2631 2152.0693 2176.6662 2956.8391 2961.8716 2981.3195 3032.5077 3062.3612 3085.9333 3110.3254 3158.9391 3170.1986 4.9353 1.3224 7.7554 4.0395 5.0684 1.9999 1.6082 2.4926 2.5989 5.0744 4.1732 5.0900 4.3983 8.8956 5.8635 4.5127 4.8444 6.3692 4.7198 5.7688 1.8253 2.4323 1.7040 3.1565 3.7429 5.5181 1.7033 1.4808 1.4796 1.3078 2.2419 2.0073 3.7836 1.4958 1.3608 2.0093 1.8405 1.9562 1.5187 1.2122 1.0466 1.0424 1.0771 1.1024 6.4490 6.3717 12.6093 12.5366 1.0824 1.0380 1.0351 1.0971 1.1027 1.0978 1.0995 1.0930 1.0946 0.0029 0.0026 0.0443 0.0358 0.0596 0.0328 0.0350 0.0685 0.1085 0.3070 0.3377 0.4495 0.4455 1.1174 0.8573 0.6810 0.8332 1.1602 1.0093 1.3972 0.7524 1.0866 0.7961 1.4939 1.9569 3.1480 1.0412 0.9569 1.0361 0.9614 1.7240 1.6074 3.5584 1.4160 1.3234 2.1155 2.0027 2.2721 1.7691 1.4984 1.3080 1.3230 1.3808 1.4515 10.0291 10.8528 34.4076 34.9956 5.5759 5.3649 5.4208 5.9442 6.0930 6.1594 6.2669 6.4261 6.4814 1.9564 0.1369 1.5415 3.1317 4.1926 3.0350 0.2350 2.3446 0.5726 0.6822 1.3688 0.7339 1.2622 2.0916 5.5742 7.4324 2.6564 3.5606 1.9456 3.6838 4.2025 7.7504 23.4072 18.1329 11.6067 18.5195 0.3121 3.8999 38.3699 6.6496 34.4512 35.0092 31.4036 20.3726 16.3804 7.9627 25.1033 42.5125 50.5670 3.2216 16.2241 14.9648 15.5924 41.6065 209.8648 36.9770 99.8768 1.2507 11.0960 34.7881 79.3174 16.7856 25.2584 20.4173 11.0284 12.3381 0.6461 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.04 0.04 0.04 -0.24 -0.08 0.23 -0.01 0.00 -0.18 0.03 0.01 0.04 0.04 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