Gaussian 09 GINC-KIMIK2080 CBGUSER 000011112 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 130.08370000000002 0 1 AuxInfo=1/0/N:9,6,10,8,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.1/rA:17O1NN2NC3C3C3C3C3C3HHHHHHH/rB:;;s2;;s5;s1s2s5;s3s5;s6;s3s9;s6;s8;s9;s10;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23817.inp" -scrdir="/scratch/" chk=000011112.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000011112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 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 R17 1 2 2 2 3 3 4 4 5 5 5 6 6 8 9 9 10 7 4 7 15 8 10 16 17 6 7 8 9 11 12 10 13 14 1.2455 1.3817 1.398 1.0147 1.352 1.3518 1.0192 1.0191 1.3904 1.4524 1.3856 1.3905 1.0868 1.085 1.3857 1.084 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 8 2 2 16 6 6 7 5 5 9 1 1 2 3 3 5 6 6 10 3 3 9 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 7 15 15 10 16 17 17 7 8 8 9 11 11 2 5 5 5 12 12 10 13 13 9 14 14 120.0125 116.863 123.0409 116.37 106.8425 106.8301 106.0308 121.0387 117.9028 121.0585 119.7447 121.1844 119.0705 122.6127 120.4944 116.8864 124.0397 113.2222 122.7205 117.8987 121.0299 121.0714 124.0441 115.1814 120.7745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 15 15 4 4 15 15 10 10 8 8 7 7 8 8 6 6 8 8 6 6 7 7 5 5 11 11 6 6 13 13 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 4 4 4 4 7 7 7 7 8 8 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 16 17 16 17 1 5 1 5 5 12 9 14 9 11 9 11 1 2 1 2 3 12 3 12 10 13 10 13 3 14 3 14 121.6778 -125.18 -55.0981 58.0441 -0.0135 -179.0926 176.5553 -2.5239 0.0033 -178.5051 -0.0134 -179.9823 -179.9948 -0.2376 -0.0017 179.7555 -26.1064 152.9934 153.9007 -26.9995 0.0039 178.3746 179.997 -1.6323 -0.0073 179.9438 -179.7696 0.1814 0.0155 179.9828 -179.9355 0.0318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 102 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= 2775 NPrTT= 14427 LenC2= 2642 LenP2D= 9686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.38D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.01532 0.01616 0.01873 0.02020 0.02228 0.02238 0.02250 0.02289 0.02300 0.02348 0.02561 0.03091 0.04326 0.12953 0.15653 0.16002 0.16016 0.16186 0.16542 0.19115 0.22067 0.22134 0.23253 0.23428 0.23799 0.25582 0.32023 0.35222 0.35472 0.35493 0.35633 0.37626 0.42542 0.43953 0.44530 0.44871 0.45307 0.46038 0.47798 0.49083 0.52129 0.53946 0.57607 0.85088 RFO step: Lambda=-2.15570061D-07. 1 2 3 0.00238693 0.00000350 0.00000000 0.00000306 0.00000115 0.00000115 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 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 2.40070 2.68578 2.62976 1.92827 2.57875 2.58194 1.94771 1.94650 2.67944 2.84503 2.68383 2.66251 2.06870 2.07379 2.67473 2.06772 2.07063 2.13479 2.00964 2.13040 2.04785 1.92149 1.92322 1.92184 2.06106 2.05825 2.16323 2.07931 2.07074 2.13311 2.12020 2.13510 2.02780 2.15764 2.00519 2.11983 2.07137 2.11489 2.09693 2.15133 2.02023 2.11160 0.92894 -1.19420 -2.07672 2.08333 -0.01477 3.14016 2.98156 -0.14670 0.00977 -3.09726 0.01905 -3.13097 3.13451 0.00136 0.02982 -3.10333 -0.35123 2.77691 2.75106 -0.40399 -0.03414 3.07069 -3.13650 -0.03166 -0.00378 3.13851 3.12905 -0.01184 -0.02201 3.12844 3.11888 -0.01385 0.00000 -0.00011 0.00014 0.00001 0.00014 -0.00001 0.00010 0.00008 0.00007 0.00001 0.00004 0.00005 0.00001 0.00000 0.00009 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00007 0.00008 -0.00007 -0.00002 -0.00003 0.00005 0.00002 0.00001 -0.00003 -0.00009 0.00005 0.00004 0.00001 -0.00004 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00015 -0.00039 0.00030 0.00004 0.00013 -0.00005 0.00010 0.00017 0.00008 0.00018 -0.00007 0.00002 0.00002 0.00002 0.00007 -0.00002 0.00004 0.00029 0.00036 -0.00067 0.00002 0.00006 0.00018 -0.00044 -0.00038 -0.00007 0.00046 0.00006 -0.00013 0.00007 -0.00012 -0.00003 0.00015 0.00004 -0.00040 0.00037 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00005 -0.00029 0.00010 -0.00018 0.00021 0.00075 0.00056 0.00073 0.00054 0.00014 0.00000 -0.00017 -0.00017 0.00024 0.00003 -0.00017 -0.00039 0.00256 0.00275 0.00299 0.00319 0.00003 0.00017 -0.00040 -0.00026 0.00015 0.00011 0.00038 0.00033 0.00002 0.00003 0.00007 0.00008 0.00006 -0.00002 -0.00001 -0.00002 0.00012 0.00001 0.00011 0.00002 0.00009 -0.00001 0.00004 0.00000 -0.00001 0.00000 0.00006 0.00003 0.00001 -0.00025 -0.00019 0.00040 0.00004 0.00033 0.00020 0.00001 -0.00009 -0.00006 0.00016 0.00007 -0.00001 -0.00007 -0.00018 0.00008 0.00010 -0.00001 -0.00009 0.00007 -0.00001 -0.00004 0.00004 -0.00003 0.00007 -0.00003 0.00019 -0.00017 0.00048 0.00012 -0.00002 0.00023 -0.00038 -0.00013 -0.00026 0.00039 -0.00028 0.00051 0.00002 -0.00008 -0.00021 -0.00030 0.00153 0.00128 0.00177 0.00151 0.00050 -0.00019 0.00026 -0.00043 -0.00027 -0.00018 -0.00017 -0.00008 0.00054 -0.00029 0.00045 -0.00038 -0.00008 -0.00041 0.00030 0.00001 0.00025 -0.00004 0.00021 0.00020 0.00017 0.00017 -0.00003 0.00002 0.00002 0.00002 0.00013 0.00001 0.00005 0.00005 0.00017 -0.00027 0.00006 0.00039 0.00038 -0.00043 -0.00047 -0.00013 0.00062 0.00014 -0.00014 0.00001 -0.00030 0.00005 0.00025 0.00003 -0.00049 0.00044 -0.00003 -0.00001 0.00004 -0.00005 0.00004 0.00001 -0.00010 -0.00007 0.00029 0.00033 0.00073 0.00079 0.00034 0.00040 -0.00011 0.00039 -0.00044 0.00034 0.00026 -0.00005 -0.00039 -0.00070 0.00409 0.00403 0.00476 0.00470 0.00053 -0.00003 -0.00014 -0.00069 -0.00012 -0.00007 0.00020 0.00025 0.00056 -0.00026 0.00052 -0.00030 2.40062 2.68537 2.63005 1.92829 2.57900 2.58190 1.94793 1.94670 2.67960 2.84520 2.68380 2.66253 2.06872 2.07381 2.67486 2.06772 2.07067 2.13484 2.00982 2.13013 2.04791 1.92188 1.92361 1.92140 2.06059 2.05812 2.16386 2.07945 2.07059 2.13312 2.11990 2.13515 2.02805 2.15767 2.00470 2.12028 2.07135 2.11488 2.09696 2.15128 2.02027 2.11162 0.92883 -1.19427 -2.07643 2.08365 -0.01404 3.14095 2.98190 -0.14630 0.00966 -3.09687 0.01861 -3.13063 3.13477 0.00131 0.02944 -3.10403 -0.34714 2.78094 2.75582 -0.39929 -0.03362 3.07066 -3.13663 -0.03235 -0.00390 3.13844 3.12925 -0.01159 -0.02145 3.12818 3.11940 -0.01415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000041 0.009849 0.002387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.198078e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 3 4 4 5 5 5 6 6 8 9 9 10 7 4 7 15 8 10 16 17 6 7 8 9 11 12 10 13 14 1.2704 1.4213 1.3916 1.0204 1.3646 1.3663 1.0307 1.03 1.4179 1.5055 1.4202 1.4089 1.0947 1.0974 1.4154 1.0942 1.0957 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 4 4 7 8 2 2 16 6 6 7 5 5 9 1 1 2 3 3 5 6 6 10 3 3 9 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 7 15 15 10 16 17 17 7 8 8 9 11 11 2 5 5 5 12 12 10 13 13 9 14 14 122.3145 115.1441 122.063 117.333 110.0934 110.1926 110.113 118.0902 117.9289 123.9442 119.1356 118.6444 122.2181 121.4787 122.3321 116.1846 123.6234 114.8888 121.4575 118.681 121.174 120.145 123.2619 115.7504 120.9859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 7 7 15 15 4 4 15 15 10 10 8 8 7 7 8 8 6 6 8 8 6 6 7 7 5 5 11 11 6 6 13 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 4 4 4 4 7 7 7 7 8 8 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 16 17 16 17 1 5 1 5 5 12 9 14 9 11 9 11 1 2 1 2 3 12 3 12 10 13 10 13 3 14 3 53.2241 -68.4226 -118.9875 119.3658 -0.8461 179.9178 170.8308 -8.4053 0.5599 -177.4596 1.0916 -179.3916 179.5944 0.0781 1.7086 -177.8077 -20.1239 159.105 157.6243 -23.1468 -1.9564 175.9375 -179.7079 -1.8141 -0.2168 179.8235 179.2814 -0.6782 -1.2611 179.2465 178.6989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.08370000000002 AuxInfo=1/0/N:9,6,10,8,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.1/rA:17O1NN2NC3C3C3C3C3C3HHHHHHH/rB:;;s2;;s5;s1s2s5;s3s5;s6;s3s9;s6;s8;s9;s10;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.320033 0.000000 4.730146 4.190646 0.000000 2.764300 1.381663 5.564165 0.000000 2.344510 2.429099 2.417666 3.707966 0.000000 2.850013 3.670132 2.795212 4.841066 1.390423 0.000000 1.245481 1.398019 3.735406 2.407441 1.452431 2.474955 0.000000 3.561584 2.857182 1.351983 4.224353 1.385631 2.378331 2.471056 0.000000 4.222641 4.800834 2.417610 6.070071 2.405264 1.390520 3.743750 2.728804 0.000000 4.946367 4.954138 1.351835 6.317286 2.728778 2.378386 4.180812 2.297581 1.385658 0.000000 2.628203 4.029417 3.881836 4.991717 2.163138 1.086762 2.720313 3.377735 2.140818 3.364133 0.000000 3.916823 2.614518 2.040076 3.883843 2.173143 3.385960 2.741722 1.085011 3.811236 3.246721 4.313207 0.000000 4.921867 5.765508 3.390701 6.981771 3.395250 2.159267 4.630521 3.812434 1.083951 2.155310 2.477413 4.894078 0.000000 6.018651 5.997781 2.062303 7.369835 3.813110 3.374398 5.264639 3.261578 2.153149 1.085077 4.277282 4.096777 2.500285 0.000000 3.237846 1.014746 3.826518 2.050792 2.646180 3.958087 2.128651 2.592865 4.876960 4.770155 4.518296 2.101185 5.898303 5.741452 0.000000 3.456004 1.940054 6.001281 1.019209 4.242458 5.318447 3.050224 4.714387 6.511442 6.747895 5.448896 4.367973 7.400856 7.776669 2.306697 0.000000 3.489120 1.939789 5.859373 1.019053 4.263281 5.507565 3.069662 4.538365 6.667362 6.760065 5.763242 3.981560 7.633430 7.782248 2.322810 1.628158 0.000000 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95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13250 0.85919 0.97546 0.84901 1.29903 1.06819 1.01826 0.41380 0.25513 0.35557 1.15911 0.83123 0.82511 0.69166 0.89541 1.01037 1.20563 0.09465 0.24402 0.48663 1.15978 0.83030 0.89405 0.73360 0.96594 1.13598 0.82308 -0.07396 0.24370 0.27565 1.15949 0.83084 0.86454 0.79748 0.82865 1.20132 0.99727 0.12064 0.45993 0.17887 1.17426 0.81389 0.76307 0.37807 0.92753 0.93609 0.79910 -0.08776 -0.20892 0.21242 1.17438 0.81401 0.76146 0.52016 0.93556 0.95817 0.72879 0.01710 0.17766 0.19864 1.17446 0.81397 0.79368 0.20941 0.91812 0.84352 0.76085 0.08719 0.04673 0.15066 1.17435 0.81402 0.76160 0.52939 0.89369 0.95304 0.77001 0.18182 0.18242 0.22074 1.17435 0.81412 0.75863 0.48555 0.93929 0.93875 0.76438 0.01012 0.05643 0.23663 1.17440 0.81415 0.77203 0.47898 0.95551 0.89803 0.74768 0.15470 0.14186 0.20909 0.51341 0.20063 0.52409 0.23061 0.51708 0.23845 0.52133 0.22630 0.50208 0.19247 0.51065 0.20881 0.51037 0.20867 0.0733 -2.8456 -2.1913 3.5923 -52.5490 -57.5650 -58.1151 21.9421 3.4448 -0.7989 3.5274 -1.4886 -2.0388 21.9421 3.4448 -0.7989 9.0503 5.6068 1.5249 -10.2831 -29.2544 -17.8930 -7.8703 -0.9541 -5.7982 -0.3219 -1377.9066 -402.8470 -81.0554 163.9717 34.4007 49.3663 -3.8037 4.9652 4.5948 -314.4886 -260.0682 -83.0890 3.7704 -0.9251 -0.1542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.08370000000002 AuxInfo=1/0/N:9,6,10,8,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.1/rA:17O1NN2NC3C3C3C3C3C3HHHHHHH/rB:;;s2;;s5;s1s2s5;s3s5;s6;s3s9;s6;s8;s9;s10;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.323100 0.000000 4.868219 4.306001 0.000000 2.817247 1.421251 5.718520 0.000000 2.434406 2.460114 2.454695 3.800218 0.000000 2.886649 3.716387 2.842639 4.944105 1.417896 0.000000 1.270394 1.391607 3.845622 2.463956 1.505525 2.507451 0.000000 3.707806 2.953850 1.364614 4.361835 1.420222 2.431836 2.582923 0.000000 4.284939 4.876614 2.447755 6.197057 2.437385 1.408940 3.802542 2.769430 0.000000 5.067057 5.067532 1.366304 6.475862 2.778589 2.429543 4.283940 2.332627 1.415408 0.000000 2.559139 4.011174 3.936872 5.028511 2.167248 1.094709 2.676903 3.421668 2.197299 3.440715 0.000000 4.067003 2.712863 2.080136 4.011701 2.201828 3.441665 2.851006 1.097405 3.864823 3.301457 4.348952 0.000000 4.974866 5.848906 3.424801 7.117119 3.440209 2.185953 4.691193 3.862808 1.094188 2.180856 2.559015 4.957270 0.000000 6.148122 6.127573 2.090034 7.542720 3.873652 3.432948 5.379147 3.306331 2.191095 1.095729 4.368163 4.164465 2.529052 0.000000 3.242554 1.020398 3.934471 2.072094 2.647489 3.996032 2.117875 2.662663 4.949274 4.877566 4.502962 2.179137 5.981839 5.870123 0.000000 2.725149 2.022074 6.233181 1.030686 4.113837 5.052700 2.702527 4.904144 6.373957 6.831803 4.944425 4.729223 7.201015 7.910160 2.745186 0.000000 2.919030 2.022768 6.096265 1.030044 4.169088 5.288822 2.799187 4.736388 6.558614 6.856088 5.328312 4.354429 7.466554 7.926265 2.747602 1.689217 0.000000 3.4112306 0.7984954 0.6577671 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= 113 113 113 113 113 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 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= 2775 NPrTT= 14427 LenC2= 2637 LenP2D= 9629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.54D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -471.479352005272 -471.220271700210 0.259080305062 -471.528413671164 -0.308141970954 -471.659687745076 -0.131274073913 -471.661990385292 -0.002302640216 -471.664303152771 -0.002312767479 -471.664637136688 -0.000333983917 -471.664712654712 -0.000075518024 -471.664727808426 -0.000015153715 -471.664729127233 -0.000001318807 -471.664724182851 0.000004944382 -471.664724211703 -0.000000028852 -471.664724225267 -0.000000013564 -471.664724244904 -0.000000019637 -471.664724252159 -0.000000007256 -471.664724252229 -0.000000000070 -471.664724252246 -0.000000000017 -471.664724252246 -0.000000000001 -471.664724252 18 4.702256284203e+02 -2.084347431061e+03 6.509203405608e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22504766. IVT= 58940 IEndB= 58940 NGot= 402653184 MDV= 381106955 LenX= 381106955 LenY= 381093518 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.88352131e-02 -1.11953320e+00 -8.62139462e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.012655901 0.024102709 0.005988576 0.029534850 0.004409566 0.002562208 0.004706622 -0.009122399 0.001791527 -0.023548367 -0.011047670 -0.003106860 0.001955310 -0.008763908 -0.005043856 0.000862572 0.023750401 -0.003568521 -0.019772657 -0.003760954 -0.002978430 0.009927965 -0.023174543 0.003613114 0.001298966 0.011884244 -0.001660452 0.018924690 -0.013955075 0.001039501 -0.006989157 0.003153331 0.000731115 -0.007218643 -0.004907732 0.002521856 0.004734945 0.004379109 -0.001056809 0.007957963 -0.001236989 -0.000515657 0.014078358 -0.003512294 -0.002580309 -0.011561907 0.008638370 -0.013322553 -0.012235610 -0.000836165 0.015585551 0.029534850 0.010992023 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -471.690033525939 -471.690091142184 -0.000057616245 -471.690090771623 0.000000370561 -471.690091473791 -0.000000702169 -471.690125319536 -0.000033845744 -471.690125178918 0.000000140617 -471.690125401348 -0.000000222430 -471.690125413314 -0.000000011966 -471.690125428443 -0.000000015129 -471.690125428898 -0.000000000455 -471.690125428919 -0.000000000021 -471.690125428918 0.000000000001 -471.690125429 12 4.695145778762e+02 -2.067459311769e+03 6.428169703980e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22503671. IVT= 58940 IEndB= 58940 NGot= 402653184 MDV= 381106955 LenX= 381106955 LenY= 381093518 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= 6555 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 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 -18.748832 -14.063662 -14.029729 -14.016551 -10.017677 -9.958540 -9.954182 -9.945118 -9.938862 -9.933559 -0.968745 -0.902467 -0.882078 -0.765473 -0.742305 -0.708771 -0.607948 -0.587709 -0.557452 -0.508226 -0.475345 -0.472136 -0.464718 -0.441934 -0.410749 -0.384142 -0.374407 -0.359334 -0.353980 -0.344937 -0.274242 -0.257563 -0.239807 -0.228320 -0.223445 -0.212368 -0.093253 -0.075986 -0.011562 0.040505 0.059781 0.075998 0.098460 0.110619 0.125615 0.131930 0.136625 0.145720 0.171706 0.180763 0.209218 0.224493 0.245699 0.246486 0.259739 0.265273 0.287549 0.317604 0.331041 0.333837 0.351646 0.363828 0.368643 0.382108 0.386228 0.389011 0.407061 0.422713 0.436384 0.442073 0.451305 0.478340 0.488121 0.510452 0.539589 0.576029 0.586698 0.599400 0.605041 0.635330 0.639287 0.650733 0.685298 0.750069 0.768039 0.823450 0.837279 0.854701 0.896475 0.917540 0.928052 0.931414 0.946892 0.975998 1.038968 1.062423 1.117504 1.181438 1.244972 1.262590 1.338129 1.401530 1.461099 1.672180 22.274784 22.457430 22.542962 22.574196 22.629656 22.704256 31.388094 31.454318 31.502024 41.543346 29.117835 22.046944 22.050505 22.046520 15.956673 15.954690 15.955910 15.953644 15.954714 15.955086 2.324102 2.292615 1.836151 1.847795 1.792694 1.779544 1.724249 1.569769 1.712029 1.284834 1.470324 1.314038 1.503625 1.534905 1.347294 1.184389 1.591135 2.042917 1.432378 1.504021 1.327092 1.314810 1.992513 2.171388 1.799063 2.071096 1.693108 1.589652 1.997528 1.702064 1.373383 1.843732 1.281360 1.829139 1.623422 1.375791 1.408202 1.406857 1.548118 1.896857 1.209255 1.329665 1.333659 1.296666 2.249127 1.303812 1.271635 1.573724 1.524639 1.563358 1.604851 2.132256 1.935337 2.175212 2.196983 1.797300 2.336553 1.798587 1.576056 3.063925 2.195257 2.281076 1.965989 2.046076 2.153650 2.584551 3.165443 2.231471 2.014382 2.254285 2.015397 2.232743 2.282741 2.314609 2.590289 2.612563 2.940463 2.600589 2.698248 2.908937 2.677087 2.874251 3.125138 3.011037 2.869516 2.988016 2.625910 2.751318 3.538456 2.716061 3.039578 3.511240 3.578579 5.145125 57.411581 57.409375 57.400673 57.400435 57.391782 57.385245 80.093002 80.054549 80.068920 105.844669 4.695145778762D+02 PT984.800S 2017-04-17T03:30:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N C C C C C C H H H H H H H -0.226122 -0.443818 0.011884 -0.439017 0.292255 -0.285923 0.201418 -0.481058 -0.178245 -0.346426 0.285954 0.245292 0.244474 0.252370 0.305458 0.280543 0.280961 0.00000 -9.95854 -9.95418 -9.94512 -9.93886 -9.93356 -0.96874 -0.90247 -0.88208 -0.76547 -0.74230 -0.70877 -0.60795 -0.58771 -0.55745 -0.50823 -0.47534 -0.47214 -0.46472 -0.44193 -0.41075 -0.38414 -0.37441 -0.35933 -0.35398 -0.34494 -0.27424 -0.25756 -0.23981 -0.22832 -0.22344 -0.21237 -0.09325 -0.07599 -0.01156 0.04050 0.05978 0.07600 0.09846 0.11062 0.12562 0.13193 0.13662 0.14572 0.17171 0.18076 0.20922 0.22449 0.24570 0.24649 0.25974 0.26527 0.28755 0.31760 0.33104 0.33384 0.35165 0.36383 0.36864 0.38211 0.38623 0.38901 0.40706 0.42271 0.43638 0.44207 0.45131 0.47834 0.48812 0.51045 0.53959 0.57603 0.58670 0.59940 0.60504 0.63533 0.63929 0.65073 0.68530 0.75007 0.76804 0.82345 0.83728 0.85470 0.89647 0.91754 0.92805 0.93141 0.94689 0.97600 1.03897 1.06242 1.11750 1.18144 1.24497 1.26259 1.33813 1.40153 1.46110 1.67218 22.27478 22.45743 22.54296 22.57420 22.62966 22.70426 31.38809 31.45432 31.50202 41.54335 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 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 -18.74883 -14.06366 -14.02973 -14.01655 -10.01768 -9.95854 -9.95418 -9.94512 -9.93886 -9.93356 -0.96874 -0.90247 -0.88208 -0.76547 -0.74230 -0.70877 -0.60795 -0.58771 -0.55745 -0.50823 -0.47534 -0.47214 -0.46472 -0.44193 -0.41075 -0.38414 -0.37441 -0.35933 -0.35398 -0.34494 -0.27424 -0.25756 -0.23981 -0.22832 -0.22344 -0.21237 -0.09325 -0.07599 -0.01156 0.04050 0.05978 0.07600 0.09846 0.11062 0.12562 0.13193 0.13662 0.14572 0.17171 0.18076 0.20922 0.22449 0.24570 0.24649 0.25974 0.26527 0.28755 0.31760 0.33104 0.33384 0.35165 0.36383 0.36864 0.38211 0.38623 0.38901 0.40706 0.42271 0.43638 0.44207 0.45131 0.47834 0.48812 0.51045 0.53959 0.57603 0.58670 0.59940 0.60504 0.63533 0.63929 0.65073 0.68530 0.75007 0.76804 0.82345 0.83728 0.85470 0.89647 0.91754 0.92805 0.93141 0.94689 0.97600 1.03897 1.06242 1.11750 1.18144 1.24497 1.26259 1.33813 1.40153 1.46110 1.67218 22.27478 22.45743 22.54296 22.57420 22.62966 22.70426 31.38809 31.45432 31.50202 41.54335 0.58056 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09380 0.07234 0.00787 0.03307 -0.00813 -0.00077 0.02631 0.00242 0.02998 -0.00276 -0.01736 -0.00220 0.01948 0.00359 -0.01791 0.00179 -0.03149 -0.04659 -0.00578 -0.01136 0.00029 0.00005 0.00173 0.00026 0.00443 0.00098 0.00176 -0.00091 -0.00157 -0.00795 0.01881 0.00176 0.00516 -0.00277 0.00431 0.01637 -0.00627 0.01774 0.00263 0.03512 -0.01638 0.01340 0.02758 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-0.90943 -0.64689 0.02525 -0.18524 0.58143 -0.03077 -0.19954 0.37026 0.05695 -0.16936 0.07418 0.06565 -0.00276 -0.02059 -0.01256 0.02610 -0.02757 -0.01118 0.01221 -0.06849 0.05427 0.00933 0.00283 1 O 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85919 0.97339 0.86051 1.26252 1.07495 1.03560 0.41106 0.27711 0.38446 1.15918 0.83119 0.82617 0.70907 0.88457 1.01075 1.18934 0.12779 0.19470 0.46208 1.15981 0.83029 0.89493 0.74547 0.96830 1.11827 0.82175 -0.04546 0.22639 0.28201 1.15943 0.83104 0.85172 0.77134 0.80982 1.21092 1.00816 0.14431 0.47996 0.23253 1.17436 0.81397 0.75663 0.44435 0.89849 0.92245 0.78825 -0.08252 -0.20187 0.22664 1.17443 0.81404 0.76163 0.53776 0.93011 0.94782 0.71853 0.01007 0.15879 0.20705 1.17453 0.81400 0.79086 0.24413 0.90645 0.83917 0.74473 0.12344 0.04291 0.17043 1.17441 0.81407 0.76122 0.54758 0.88088 0.94287 0.76097 0.16770 0.17542 0.21990 1.17440 0.81416 0.75831 0.50898 0.92772 0.93089 0.75453 -0.00330 0.06962 0.24093 1.17446 0.81419 0.77224 0.49785 0.95252 0.87916 0.73999 0.14781 0.13028 0.21469 0.50850 0.20777 0.51718 0.23836 0.51265 0.24920 0.51544 0.23550 0.49287 0.17494 0.49583 0.19512 0.49702 0.19643 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N C C C C C C H H H H H H H -0.271324 -0.394826 -0.001755 -0.499200 0.259259 -0.260245 0.149349 -0.445016 -0.176232 -0.323194 0.283723 0.244457 0.238150 0.249064 0.332191 0.309055 0.306545 0.00000 1.33930843e-01 7.08820890e-02 -3.22833098e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3404 0.1802 -0.8206 0.9065 -53.5505 -61.6844 -58.8347 8.8172 -1.4876 -1.8365 4.4726 -3.6612 -0.8115 8.8172 -1.4876 -1.8365 7.6161 27.1433 10.5075 10.4288 31.3926 5.1746 -7.0459 6.0660 0.0910 7.0946 -1420.8280 -423.9206 -79.9246 -59.9985 -60.5564 -7.8142 0.1341 -22.1663 4.6299 -423.7534 -279.2452 -87.9594 -25.6315 -18.3996 -15.8601 0 -471.6901254 7.735E-9 7.674E-5 3.3253023,-2.7219976,-0.6033047,6.5553472,-1.1060023,-1.3653965 C01 [X(C6H7N3O1)] 0.1339308 0.0708821 -0.3228331 @ -0.000049185 -0.000019421 -0.000025634 -0.000236679 -0.000131882 0.000014964 0.000129054 -0.000016928 -0.000009923 0.000278837 -0.000074072 -0.000019362 -0.000069587 -0.000042815 0.000016010 -0.000013291 0.000033523 0.000027405 0.000157052 0.000140570 0.000034690 -0.000133668 0.000013358 -0.000059668 0.000007223 0.000070120 -0.000025731 0.000023398 -0.000087943 0.000066998 0.000011821 0.000013302 -0.000015391 0.000029848 -0.000018090 0.000022904 0.000000111 0.000005148 -0.000002571 0.000022341 -0.000004392 -0.000006787 0.000010550 0.000001805 -0.000022677 -0.000082792 0.000072461 -0.000036968 -0.000085035 0.000045256 0.000041741 130.08370000000002 AuxInfo=1/0/N:9,6,10,8,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.1/rA:17O1NN2NC3C3C3C3C3C3HHHHHHH/rB:;;s2;;s5;s1s2s5;s3s5;s6;s3s9;s6;s8;s9;s10;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2198 CBGUSER 000011112 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H7N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.08370000000002 0 1 AuxInfo=1/0/N:9,6,10,8,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.1/rA:17O1NN2NC3C3C3C3C3C3HHHHHHH/rB:;;s2;;s5;s1s2s5;s3s5;s6;s3s9;s6;s8;s9;s10;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-88913.inp" -scrdir="/scratch/" chk=000011112-Freq.chk nprocshared=24 mem=100GB #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 000011112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 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| 0.000312 0.000084 0.012770 0.004280 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.031249e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 483.4376339924 114 268 114 36 36 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 0 130.08370000000002 AuxInfo=1/0/N:9,6,10,8,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.1/rA:17O1NN2NC3C3C3C3C3C3HHHHHHH/rB:;;s2;;s5;s1s2s5;s3s5;s6;s3s9;s6;s8;s9;s10;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.323099 0.000000 4.868220 4.306002 0.000000 2.817246 1.421252 5.718521 0.000000 2.434406 2.460114 2.454695 3.800218 0.000000 2.886649 3.716387 2.842640 4.944105 1.417896 0.000000 1.270395 1.391607 3.845622 2.463956 1.505525 2.507450 0.000000 3.707807 2.953851 1.364614 4.361835 1.420222 2.431836 2.582923 0.000000 4.284939 4.876613 2.447755 6.197057 2.437384 1.408940 3.802541 2.769429 0.000000 5.067057 5.067532 1.366304 6.475862 2.778588 2.429543 4.283940 2.332627 1.415408 0.000000 2.559139 4.011174 3.936873 5.028511 2.167249 1.094709 2.676904 3.421669 2.197299 3.440716 0.000000 4.067002 2.712862 2.080137 4.011700 2.201828 3.441665 2.851005 1.097405 3.864823 3.301457 4.348952 0.000000 4.974866 5.848906 3.424801 7.117119 3.440208 2.185953 4.691193 3.862808 1.094188 2.180855 2.559015 4.957270 0.000000 6.148122 6.127573 2.090034 7.542721 3.873651 3.432948 5.379146 3.306331 2.191095 1.095729 4.368164 4.164466 2.529052 0.000000 3.242553 1.020398 3.934472 2.072094 2.647489 3.996032 2.117874 2.662664 4.949274 4.877566 4.502961 2.179136 5.981839 5.870124 0.000000 2.725149 2.022074 6.233182 1.030686 4.113837 5.052700 2.702527 4.904145 6.373957 6.831803 4.944425 4.729223 7.201015 7.910160 2.745186 0.000000 2.919030 2.022768 6.096266 1.030045 4.169089 5.288822 2.799187 4.736389 6.558614 6.856088 5.328312 4.354429 7.466555 7.926265 2.747602 1.689217 0.000000 C6H7N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.08370000000002 AuxInfo=1/0/N:9,6,10,8,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.1/rA:17O1NN2NC3C3C3C3C3C3HHHHHHH/rB:;;s2;;s5;s1s2s5;s3s5;s6;s3s9;s6;s8;s9;s10;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;; 3.4112306 0.7984954 0.6577670 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= 2775 NPrTT= 14427 LenC2= 2637 LenP2D= 9629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.54D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -471.525254073657 -471.358638444414 0.166615629243 -471.645109692115 -0.286471247701 -471.678154611855 -0.033044919740 -471.687895189062 -0.009740577206 -471.689921820287 -0.002026631225 -471.690078725748 -0.000156905461 -471.690095131546 -0.000016405798 -471.690098334533 -0.000003202986 -471.690114108125 -0.000015773592 -471.690113570822 0.000000537303 -471.690114241725 -0.000000670903 -471.690114239282 0.000000002443 -471.690114261875 -0.000000022592 -471.690114262418 -0.000000000543 -471.690114262437 -0.000000000019 -471.690114262430 0.000000000006 -471.690114262429 0.000000000002 -471.690114262 18 4.695146451187e+02 -2.067459422856e+03 6.428170294824e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22505911. IVT= 61180 IEndB= 61180 NGot= 13421772800 MDV= 13400224331 LenX= 13400224331 LenY= 13400210894 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= 6555 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= 13421772512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22496290. 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= 6555 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= 5.20D-15 1.85D-09 XBig12= 2.27D+02 9.50D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.20D-15 1.85D-09 XBig12= 7.94D+01 1.55D+00. 51 vectors produced by pass 2 Test12= 5.20D-15 1.85D-09 XBig12= 5.17D-01 1.11D-01. 51 vectors produced by pass 3 Test12= 5.20D-15 1.85D-09 XBig12= 2.79D-04 1.92D-03. 40 vectors produced by pass 4 Test12= 5.20D-15 1.85D-09 XBig12= 6.63D-08 2.96D-05. 6 vectors produced by pass 5 Test12= 5.20D-15 1.85D-09 XBig12= 6.98D-12 2.92D-07. 1 vectors produced by pass 6 Test12= 5.20D-15 1.85D-09 XBig12= 9.57D-16 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 251 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.558 1.107 88.206 -2.486 -2.081 41.543 218.819 -6.280 207.232 -6.643 -2.074 63.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT260.800S 2017-04-17T03:30:34.000+02:00 -18.74883 -14.06366 -14.02973 -14.01655 -10.01768 -9.95854 -9.95418 -9.94512 -9.93886 -9.93356 -0.96874 -0.90247 -0.88207 -0.76548 -0.74230 -0.70877 -0.60795 -0.58771 -0.55745 -0.50822 -0.47534 -0.47214 -0.46472 -0.44193 -0.41075 -0.38414 -0.37441 -0.35933 -0.35398 -0.34494 -0.27424 -0.25756 -0.23981 -0.22832 -0.22344 -0.21237 -0.09325 -0.07598 -0.01156 0.04050 0.05978 0.07600 0.09847 0.11062 0.12562 0.13193 0.13662 0.14572 0.17172 0.18076 0.20921 0.22450 0.24570 0.24650 0.25974 0.26529 0.28755 0.31760 0.33106 0.33387 0.35165 0.36383 0.36864 0.38210 0.38625 0.38902 0.40707 0.42273 0.43638 0.44207 0.45131 0.47834 0.48812 0.51045 0.53958 0.57602 0.58670 0.59940 0.60505 0.63533 0.63930 0.65072 0.68530 0.75007 0.76802 0.82346 0.83728 0.85471 0.89648 0.91754 0.92806 0.93142 0.94689 0.97599 1.03896 1.06243 1.11752 1.18144 1.24497 1.26259 1.33812 1.40152 1.46113 1.67217 22.27479 22.45743 22.54296 22.57420 22.62966 22.70426 31.38809 31.45432 31.50203 41.54334 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N C C C C C C H H H H H H H -0.271324 -0.394779 -0.001787 -0.499222 0.259098 -0.260209 0.149401 -0.444925 -0.176246 -0.323153 0.283714 0.244439 0.238151 0.249057 0.332188 0.309054 0.306543 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N N C C C C C C -0.271324 -0.062591 -0.001787 0.116375 0.259098 0.023505 0.149401 -0.200486 0.061905 -0.074095 0.00000 1.29008827e-01 7.20060058e-02 -3.24597962e-01 1.25557659e+02 1.10705124e+00 8.82055069e+01 -2.48565747e+00 -2.08132361e+00 4.15425200e+01 -13.0323 -7.8178 -0.0005 -0.0005 0.0007 0.1369 47.6597 106.3413 116.8973 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 47.6338 106.3387 116.8899 143.6768 228.3986 285.2415 347.7601 377.9648 412.6016 484.8953 557.1449 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