Gaussian 09 GINC-KIMIK2069 CBGUSER 000226290 EM64L-G09RevD.01 12-Jan-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 184.11119999999994 0 1 AuxInfo=1/0/N:10,9,13,14,7,12,11,8,5,6,4,3,2,1/E:(3,4)(9,10)/CRV:3.2,4.2,6.3,7.3,9.1,10.1,13.1,14.1/rA:24O1O1NNN1N1CCCCC3C3C2C2HHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s3s8;s2s4s9;s5s8;s6s8;s7;s9;s9;s10;s10;s10;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2559.inp" -scrdir="/scratch/" chk=000226290.chk nprocshared=4 mem=3800MB #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 000226290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R22 R23 1 2 3 3 3 4 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 12 11 21 22 12 23 24 13 14 8 9 10 15 11 13 14 12 16 17 18 19 20 1.2314 1.2275 1.3796 1.0146 1.0145 1.3789 1.0147 1.0147 1.1608 1.1608 1.5745 1.5489 1.5442 1.098 1.5491 1.4862 1.4852 1.5203 1.0963 1.0961 1.0941 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 A36 11 11 21 12 12 23 8 8 8 9 9 10 7 7 7 11 11 13 7 7 7 12 12 16 7 7 7 18 18 19 1 1 3 2 2 4 3 3 3 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 21 22 22 23 24 24 9 10 15 10 15 15 11 13 14 13 14 14 12 16 17 16 17 17 18 19 20 19 20 20 3 8 8 4 9 9 120.6941 122.9006 116.4022 120.7609 122.7219 116.4879 112.4186 112.6466 108.217 109.1917 108.3245 105.7347 110.9414 110.2144 110.1726 107.0118 108.7947 109.6392 113.6896 110.5202 110.9707 107.3831 106.933 107.0333 111.7522 111.3214 111.5611 106.2242 108.0771 107.6507 121.9833 123.129 114.8875 123.5461 124.1072 112.3286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 5 6 5 6 13 14 13 14 8 8 8 8 18 2 18 2 -1 -1 -2 -2 180.1384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0093 179.959 179.9756 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 D41 D42 D43 D44 D45 D46 D47 21 21 22 22 23 23 24 24 9 9 9 10 10 10 15 15 15 8 8 8 10 10 10 15 15 15 8 8 8 9 9 9 15 15 15 7 7 13 13 14 14 7 7 16 16 17 17 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 1 8 1 8 2 9 2 9 11 13 14 11 13 14 11 13 14 12 16 17 12 16 17 12 16 17 18 19 20 18 19 20 18 19 20 1 3 1 3 1 3 2 4 2 4 2 4 0.2087 -179.9237 -179.1187 0.749 -0.6035 -179.112 -178.5636 2.9279 61.0094 179.3514 -59.5282 -175.1119 -56.7699 64.3505 -58.5828 59.7593 -179.1203 -179.3741 -58.5386 60.0434 54.8486 175.6841 -65.7339 -59.8445 60.9909 179.5729 54.5624 173.16 -66.561 -179.7919 -61.1943 59.0846 -63.4373 55.1603 175.4392 -119.738 60.396 119.9978 -59.8682 1.6127 -178.2533 -116.7541 61.7446 120.6664 -60.8349 6.0735 -175.4278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5116 LenP2D= 17860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.80D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00271 0.00292 0.00493 0.01039 0.01500 0.01926 0.01958 0.02661 0.03408 0.03685 0.03791 0.04590 0.04941 0.05131 0.05275 0.05458 0.05595 0.05965 0.06532 0.06664 0.07183 0.07762 0.08540 0.09118 0.13382 0.13437 0.14963 0.15319 0.15626 0.15888 0.16004 0.16030 0.16155 0.17597 0.18357 0.20763 0.21773 0.23416 0.24377 0.25108 0.26284 0.26976 0.28220 0.28825 0.31366 0.32812 0.33766 0.33917 0.34128 0.34181 0.34256 0.34337 0.34501 0.35033 0.45050 0.45157 0.45235 0.45306 0.47195 0.49130 0.55196 0.83966 0.88444 1.20532 1.27218 RFO step: Lambda=-3.74776804D-08. 1 2 0.00075275 0.00000033 0.00000033 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A38 A39 A40 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 D41 D42 D43 D44 D45 D46 D47 2.38128 2.39221 2.58349 1.92917 1.92883 2.61383 1.92651 1.93772 2.25345 2.25431 2.99179 2.95075 2.91358 2.08932 3.02573 2.80589 2.79934 2.91275 2.08979 2.08244 2.08658 2.08579 2.08916 2.07096 2.13634 2.07574 2.07074 2.11034 2.10211 1.93603 1.95939 1.81326 1.94285 1.90099 1.90603 1.90492 1.93069 1.94100 1.85577 1.92672 1.90296 1.94664 1.94442 1.92425 1.88701 1.87730 1.88164 1.95456 1.90277 1.94469 1.88739 1.89414 1.87790 2.16302 2.11207 2.00768 2.15237 2.14357 1.98723 3.13870 3.12251 3.11132 3.15442 0.01410 -3.09695 -3.10879 0.06335 -0.00087 -3.13853 3.13854 0.00088 1.10440 3.14037 -1.02544 -2.99280 -0.95683 1.16054 -0.93558 1.10039 -3.06543 -2.49280 -0.38242 1.70599 1.59514 -2.57768 -0.48927 -0.50744 1.60294 -2.59184 1.06026 -3.13505 -1.06503 -3.04068 -0.95281 1.11721 -0.94108 1.14679 -3.06637 0.34152 -2.82964 -1.74153 1.37049 2.47996 -0.69121 -1.96301 1.17467 2.17661 -0.96889 0.14900 -2.99650 -0.00008 0.00005 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00004 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00007 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00020 -0.00001 -0.00001 -0.00005 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00006 0.00000 0.00000 -0.00009 0.00002 0.00002 0.00001 -0.00001 0.00005 0.00002 -0.00004 -0.00004 -0.00013 0.00007 -0.00006 0.00008 0.00001 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00008 -0.00009 -0.00005 0.00005 -0.00001 0.00003 0.00005 0.00000 -0.00006 0.00012 -0.00021 -0.00009 -0.00041 0.00011 0.00012 -0.00034 -0.00033 0.00039 0.00042 0.00039 0.00032 0.00035 0.00033 0.00034 0.00037 0.00035 -0.00040 -0.00034 -0.00030 -0.00038 -0.00031 -0.00027 -0.00036 -0.00030 -0.00026 0.00015 0.00015 0.00014 0.00016 0.00016 0.00014 0.00014 0.00014 0.00012 -0.00112 -0.00081 -0.00113 -0.00082 -0.00108 -0.00077 0.00063 0.00062 0.00057 0.00056 0.00048 0.00047 -0.00005 0.00006 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00009 -0.00009 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00005 0.00002 -0.00002 0.00001 0.00004 0.00000 0.00000 -0.00002 0.00002 -0.00008 0.00003 0.00005 0.00001 0.00004 -0.00003 0.00004 -0.00003 -0.00003 -0.00006 -0.00008 0.00004 0.00022 -0.00004 -0.00007 0.00002 -0.00002 0.00003 -0.00008 0.00009 -0.00003 0.00003 0.00001 -0.00001 -0.00002 -0.00003 0.00002 -0.00002 0.00007 -0.00004 -0.00001 0.00003 -0.00002 -0.00009 -0.00004 0.00010 0.00002 -0.00002 -0.00011 -0.00031 -0.00040 -0.00010 -0.00003 0.00035 0.00042 0.00009 0.00027 0.00015 0.00018 0.00036 0.00024 0.00014 0.00032 0.00020 0.00012 0.00001 -0.00003 0.00004 -0.00007 -0.00011 0.00008 -0.00003 -0.00007 -0.00017 -0.00016 -0.00013 -0.00009 -0.00009 -0.00006 -0.00013 -0.00013 -0.00010 -0.00028 -0.00020 -0.00027 -0.00019 -0.00030 -0.00021 -0.00075 -0.00083 -0.00068 -0.00075 -0.00065 -0.00072 -0.00012 0.00007 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00005 -0.00009 0.00000 0.00001 0.00018 -0.00002 -0.00003 -0.00010 -0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00009 0.00002 0.00007 0.00007 0.00004 -0.00003 -0.00005 -0.00002 -0.00001 -0.00006 -0.00009 0.00009 0.00025 -0.00007 -0.00011 -0.00012 0.00005 -0.00003 0.00000 0.00011 -0.00001 0.00004 0.00000 0.00001 -0.00002 -0.00005 0.00001 0.00000 0.00015 -0.00013 -0.00006 0.00008 -0.00003 -0.00006 0.00001 0.00010 -0.00005 0.00009 -0.00032 -0.00040 -0.00081 0.00000 0.00009 0.00000 0.00009 0.00048 0.00069 0.00055 0.00049 0.00070 0.00056 0.00048 0.00069 0.00055 -0.00028 -0.00033 -0.00032 -0.00034 -0.00039 -0.00038 -0.00029 -0.00033 -0.00033 -0.00002 -0.00001 0.00000 0.00006 0.00007 0.00008 0.00001 0.00001 0.00003 -0.00141 -0.00101 -0.00141 -0.00101 -0.00138 -0.00098 -0.00013 -0.00021 -0.00011 -0.00020 -0.00016 -0.00025 2.38116 2.39228 2.58348 1.92917 1.92881 2.61382 1.92649 1.93771 2.25345 2.25431 2.99184 2.95066 2.91357 2.08933 3.02591 2.80587 2.79931 2.91265 2.08978 2.08243 2.08659 2.08582 2.08915 2.07099 2.13632 2.07574 2.07064 2.11036 2.10218 1.93610 1.95943 1.81323 1.94280 1.90098 1.90602 1.90486 1.93059 1.94110 1.85601 1.92664 1.90285 1.94652 1.94447 1.92422 1.88701 1.87741 1.88163 1.95460 1.90278 1.94470 1.88737 1.89410 1.87791 2.16302 2.11222 2.00755 2.15232 2.14366 1.98721 3.13864 3.12252 3.11142 3.15437 0.01419 -3.09727 -3.10919 0.06254 -0.00087 -3.13844 3.13854 0.00097 1.10488 3.14106 -1.02490 -2.99231 -0.95612 1.16110 -0.93510 1.10108 -3.06488 -2.49308 -0.38275 1.70566 1.59479 -2.57806 -0.48965 -0.50772 1.60260 -2.59217 1.06025 -3.13506 -1.06503 -3.04062 -0.95274 1.11729 -0.94107 1.14680 -3.06634 0.34011 -2.83065 -1.74294 1.36948 2.47858 -0.69219 -1.96314 1.17446 2.17650 -0.96909 0.14884 -2.99675 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000014 0.003689 0.000753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.452771e-08 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 R22 R23 1 2 3 3 3 4 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 12 11 21 22 12 23 24 13 14 8 9 10 15 11 13 14 12 16 17 18 19 20 1.2601 1.2659 1.3671 1.0209 1.0207 1.3832 1.0195 1.0254 1.1925 1.1929 1.5832 1.5615 1.5418 1.1056 1.6011 1.4848 1.4813 1.5414 1.1059 1.102 1.1042 1.1038 1.1055 -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 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 11 11 21 12 12 23 8 8 8 9 9 10 7 7 7 11 11 13 7 7 7 12 12 16 7 7 7 18 18 19 1 1 3 2 2 4 3 3 3 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 21 22 22 23 24 24 9 10 15 10 15 15 11 13 14 13 14 14 12 16 17 16 17 17 18 19 20 19 20 20 3 8 8 4 9 9 118.657 122.4034 118.9311 118.6444 120.9135 120.442 110.9262 112.2649 103.8922 111.3172 108.9189 109.2074 109.1437 110.6203 111.2113 106.3278 110.3928 109.0315 111.534 111.407 110.2513 108.1177 107.5611 107.8098 111.9879 109.0208 111.4223 108.1393 108.5264 107.5958 123.9321 121.0126 115.0318 123.322 122.8176 113.86 -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 A37 A38 A39 5 6 5 13 14 13 8 8 8 18 2 18 -1 -1 -2 179.8341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.9065 178.2655 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 D41 D42 D43 D44 D45 D46 21 21 22 22 23 23 24 24 9 9 9 10 10 10 15 15 15 8 8 8 10 10 10 15 15 15 8 8 8 9 9 9 15 15 15 7 7 13 13 14 14 7 7 16 16 17 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 1 8 1 8 2 9 2 9 11 13 14 11 13 14 11 13 14 12 16 17 12 16 17 12 16 17 18 19 20 18 19 20 18 19 20 1 3 1 3 1 3 2 4 2 4 2 0.8076 -177.4422 -178.1204 3.6298 -0.0498 -179.8245 179.8249 0.0502 63.2775 179.9301 -58.7536 -171.4747 -54.8222 66.4941 -53.6048 63.0477 -175.636 -142.8268 -21.9113 97.7458 91.3945 -147.69 -28.0328 -29.074 91.8415 -148.5014 60.7487 -179.6252 -61.0218 -174.2181 -54.5921 64.0114 -53.9196 65.7065 -175.6901 19.5677 -162.1266 -99.7826 78.5231 142.0912 -39.6032 -112.4724 67.3036 124.7106 -55.5133 8.5371 -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|-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 0 0 0 184.11119999999994 AuxInfo=1/0/N:10,9,13,14,7,12,11,8,5,6,4,3,2,1/E:(3,4)(9,10)/CRV:3.2,4.2,6.3,7.3,9.1,10.1,13.1,14.1/rA:24O1O1NNN1N1CCCCC3C3C2C2HHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s3s8;s2s4s9;s5s8;s6s8;s7;s9;s9;s10;s10;s10;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.029720 0.000000 2.284547 5.937948 0.000000 5.544548 2.297548 4.649134 0.000000 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0.01108 0.00291 -0.03655 0.00596 0.00219 0.00446 -0.00082 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13250 0.85916 0.97762 0.84397 1.01953 1.30996 1.06018 0.33848 0.42610 0.20682 1.13247 0.85921 0.97440 0.83678 1.18450 1.09365 1.12249 0.30782 0.31892 0.37419 1.15910 0.83130 0.82463 0.72816 1.16946 0.98346 0.99869 0.50906 0.21359 0.20116 1.15913 0.83130 0.82787 0.71190 1.00640 1.05182 1.09051 0.23590 0.30134 0.38188 1.16041 0.82958 0.95416 0.74222 0.92450 0.82350 0.97719 0.17049 0.18977 0.16673 1.16043 0.82955 0.95622 0.74801 0.81759 0.95451 0.94655 0.19611 0.16857 0.16594 1.17437 0.81405 0.72472 0.61251 0.79816 0.91357 0.88619 0.03596 0.12141 0.07603 1.17429 0.81382 0.73206 0.58621 0.89876 0.87982 0.85923 -0.08254 -0.01130 -0.07724 1.17420 0.81408 0.72329 0.67734 0.85631 0.95326 0.89876 0.05541 0.26517 0.12614 1.17417 0.81425 0.72026 0.73489 0.93882 0.87294 0.92385 0.20583 0.14024 0.20912 1.17450 0.81402 0.78891 0.22056 0.76589 0.87268 0.86010 0.16100 0.13250 0.03768 1.17452 0.81404 0.79172 0.22887 0.90933 0.80099 0.78265 0.11806 0.06644 0.12836 1.17454 0.81365 0.77287 0.33855 0.86189 0.81058 0.88302 0.18885 0.23346 0.17972 1.17452 0.81370 0.77227 0.32748 0.80912 0.87521 0.87166 0.22905 0.18737 0.16747 0.52195 0.27243 0.51418 0.23883 0.50907 0.20771 0.51397 0.24104 0.51199 0.23510 0.51055 0.23612 0.48659 0.15951 0.49422 0.18040 0.49087 0.16911 0.49782 0.19494 2.2610 -6.5178 5.1875 8.6316 -100.7572 -74.2820 -92.6072 -3.7992 6.9829 -3.7167 -11.5417 14.9334 -3.3918 -3.7992 6.9829 -3.7167 -23.2983 -45.8370 -1.1417 -3.8064 -45.6914 19.2454 34.6900 -11.5489 23.6341 1.1002 -2327.0783 -684.0685 -756.0309 -143.0986 179.5243 56.7363 -0.5683 4.0492 -11.3302 -470.5558 -525.2057 -267.8864 -36.5397 -11.8093 1.2844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.11119999999994 AuxInfo=1/0/N:10,9,13,14,7,12,11,8,5,6,4,3,2,1/E:(3,4)(9,10)/CRV:3.2,4.2,6.3,7.3,9.1,10.1,13.1,14.1/rA:24O1O1NNN1N1CCCCC3C3C2C2HHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s3s8;s2s4s9;s5s8;s6s8;s7;s9;s9;s10;s10;s10;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.872925 0.000000 2.319533 6.492373 0.000000 3.026723 2.332265 5.100575 0.000000 4.193176 6.990903 3.931857 6.078929 0.000000 4.666825 6.069513 3.564737 5.998655 4.393117 0.000000 2.833714 3.502293 3.818552 3.072829 3.550189 3.559907 0.000000 2.496130 4.917177 2.507013 4.124961 2.676989 2.674113 1.583185 0.000000 3.114650 2.468458 4.200087 2.452299 5.016643 3.755830 1.561470 2.590475 0.000000 4.334093 3.878833 5.081859 4.174424 3.722256 3.901727 1.541798 2.594864 2.562364 0.000000 1.260119 5.294474 1.367126 3.875890 3.475985 3.559460 2.594754 1.601149 3.088443 3.980185 0.000000 3.608113 1.265901 5.280951 1.383181 6.018598 5.296324 2.565312 3.856403 1.541362 3.382719 4.065452 0.000000 3.291967 6.015990 3.099523 5.141109 1.192474 3.466845 2.523268 1.484814 3.899728 2.986627 2.470847 5.002818 0.000000 3.621404 5.435625 2.842405 5.084951 3.470899 1.192930 2.529411 1.481346 3.018323 3.111133 2.532002 4.528267 2.415271 0.000000 2.493293 3.598541 4.017685 2.631543 3.557428 4.537190 1.105621 2.137616 2.186339 2.172822 2.673555 2.589807 2.712077 3.420699 0.000000 2.685580 3.181455 3.526412 2.678816 5.241954 3.541474 2.218478 2.612559 1.105867 3.464286 2.617766 2.158440 4.066355 2.881261 2.760820 0.000000 4.145555 2.564798 4.889291 3.354886 5.524345 3.564076 2.200854 3.155886 1.101981 2.603345 3.926631 2.148288 4.426163 3.128374 3.050096 1.784031 0.000000 4.677258 4.813740 5.330551 4.863318 3.079845 4.376549 2.207065 2.873546 3.534484 1.104171 4.284299 4.280049 2.679173 3.536518 2.501361 4.353715 3.689992 0.000000 4.880737 3.261756 5.954542 3.987665 4.681660 4.819737 2.169023 3.542607 2.746397 1.103752 4.757317 3.087242 4.000581 4.090064 2.532571 3.811947 2.690392 1.787824 0.000000 4.938641 4.312175 5.280332 4.906722 4.111434 3.299403 2.201012 2.867752 2.859972 1.105534 4.369848 3.928981 3.351493 2.817652 3.102446 3.649129 2.509558 1.793637 1.782759 0.000000 2.564520 7.025476 1.020871 5.416741 4.725597 4.484136 4.636893 3.453392 4.881414 5.987858 2.061512 5.791237 3.993654 3.834434 4.695777 4.097198 5.638397 6.242914 6.801645 6.243762 0.000000 3.238531 7.005491 1.020692 5.864312 3.858093 3.000968 4.146365 2.658603 4.593101 5.200215 2.099139 5.854896 3.098024 2.522142 4.538572 3.971312 5.098233 5.404907 6.166890 5.211201 1.758447 0.000000 3.844122 2.572472 6.013904 1.019464 6.911738 7.009933 4.003391 5.109202 3.396582 4.968003 4.809054 2.074710 6.042833 6.100578 3.453061 3.647097 4.198982 5.608961 4.620449 5.746515 6.244828 6.821838 0.000000 2.072621 3.246842 4.258988 1.025396 5.504604 5.682687 2.917692 3.619686 2.588281 4.255196 3.069719 2.102836 4.581922 4.695608 2.372463 2.540944 3.645368 4.828197 4.317623 5.002941 4.501043 5.098468 1.774833 0.000000 0.9578640 0.4913522 0.4418757 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5119 LenP2D= 17825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.09D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -679.047538589682 -678.646778288183 0.400760301499 -679.156355997613 -0.509577709430 -679.395249287466 -0.238893289853 -679.396484658936 -0.001235371470 -679.412728923085 -0.016244264149 -679.413461802679 -0.000732879594 -679.413520253919 -0.000058451240 -679.413541258913 -0.000021004993 -679.413546207533 -0.000004948620 -679.413596179579 -0.000049972046 -679.413595738721 0.000000440857 -679.413596411473 -0.000000672752 -679.413596456141 -0.000000044668 -679.413596471704 -0.000000015563 -679.413596475807 -0.000000004103 -679.413596475899 -0.000000000091 -679.413596475918 -0.000000000019 -679.413596475915 0.000000000003 -679.413596476 19 6.768177213445e+02 -3.322917734047e+03 1.097979979241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 498073600 MDV= 415022643 LenX= 415022643 LenY= 414996602 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.89549425e-01 -2.56430510e+00 2.04093584e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.008252433 -0.000464568 -0.034229585 0.033914630 0.029068393 -0.014847487 0.006764660 0.001358481 0.010051602 0.005821892 -0.010438665 0.010040547 -0.043620486 0.010567030 0.053909662 -0.007247542 0.046863948 -0.045678874 0.016650613 0.011369217 0.005304840 -0.000321972 0.010743414 0.004466526 -0.009098298 -0.001836465 -0.009023892 -0.006046405 0.001279077 0.000526568 0.001993268 -0.016917452 0.015465568 -0.030479133 -0.021324437 0.015533200 0.045323842 -0.007268127 -0.053555257 0.005923400 -0.047622221 0.048149552 -0.004382157 -0.007118489 0.003574401 -0.003794849 -0.006480724 -0.004471945 -0.001772898 0.004341240 -0.001856550 -0.005938615 0.001458139 0.004477891 0.005669900 -0.002573332 -0.000493936 0.000094154 0.004235674 -0.004383156 -0.003297127 -0.001709760 -0.006416597 -0.000734165 0.002253786 0.005012725 0.006129111 0.002057285 -0.000226049 -0.003299390 -0.001841445 -0.001329755 0.053909662 0.019036775 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -679.436683259300 -679.436702982055 -0.000019722755 -679.436701609719 0.000001372336 -679.436703233190 -0.000001623471 -679.436703250075 -0.000000016885 -679.436703255405 -0.000000005329 -679.436703257441 -0.000000002037 -679.436703257527 -0.000000000086 -679.436703257519 0.000000000008 -679.436703257513 0.000000000006 -679.436703258 10 6.761497981931e+02 -3.320692014614e+03 1.097433189746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 498073600 MDV= 415022643 LenX= 415022643 LenY= 414996602 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= 12880 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 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 V V V V V V V V V V V V V -18.800989 -18.734275 -14.081071 -14.061317 -14.055640 -14.017323 -10.075358 -10.037003 -10.008078 -9.993642 -9.989065 -9.960693 -9.923695 -9.907628 -1.015383 -0.945164 -0.897470 -0.882153 -0.874226 -0.827181 -0.808379 -0.728095 -0.661704 -0.612194 -0.583335 -0.571388 -0.557519 -0.531520 -0.501165 -0.491943 -0.458651 -0.425698 -0.423636 -0.413334 -0.405017 -0.378194 -0.361846 -0.357163 -0.351262 -0.347952 -0.344783 -0.341553 -0.337162 -0.328372 -0.327228 -0.321225 -0.315865 -0.289857 -0.269944 -0.229334 -0.202770 -0.096257 -0.076813 -0.070687 -0.039925 -0.023975 -0.016531 0.001190 0.043211 0.059536 0.069119 0.082192 0.087250 0.091054 0.109608 0.117995 0.125523 0.136729 0.143562 0.148082 0.161122 0.183203 0.191153 0.205062 0.208460 0.209878 0.229973 0.240426 0.253835 0.256037 0.261091 0.282430 0.286323 0.302859 0.324602 0.329043 0.340433 0.352937 0.362047 0.371131 0.384708 0.395698 0.411677 0.416312 0.426301 0.430580 0.444263 0.461143 0.474852 0.482708 0.490798 0.497885 0.509648 0.515579 0.525129 0.537904 0.557000 0.568021 0.590262 0.613845 0.654242 0.666433 0.686345 0.719774 0.745349 0.760198 0.768105 0.788647 0.802056 0.805877 0.818020 0.826966 0.860575 0.885052 0.901839 0.914578 0.965935 0.982587 0.995571 1.020863 1.051003 1.082123 1.113961 1.128667 1.132993 1.163626 1.168717 1.238404 1.283186 1.304488 1.320826 1.355744 1.371628 1.393003 1.665361 1.687385 22.338464 22.417210 22.498303 22.544506 22.572949 22.611569 22.641012 22.648796 31.400874 31.447966 31.450566 31.455967 41.504565 41.555084 29.116852 29.117708 22.045213 22.047670 22.047715 22.045817 15.957912 15.957393 15.958611 15.947923 15.947662 15.958779 15.955334 15.955921 2.506789 2.497702 2.091026 2.173991 2.253964 2.094074 1.662938 1.503875 1.434179 1.757722 1.428333 1.526866 1.380766 1.629602 1.519484 1.378696 1.163932 1.255120 2.005468 1.777397 1.567889 1.271393 1.358146 1.283346 1.624918 1.760067 2.043064 1.708383 1.709658 1.400147 1.532124 1.506777 1.521604 2.024886 2.303217 1.994212 2.362633 2.118864 1.832892 1.933153 1.962996 2.127750 2.091093 1.513528 1.507890 1.456046 1.462684 1.359332 1.321142 1.298955 1.784414 1.325504 1.274068 1.621018 1.203023 1.342252 1.662242 1.911479 1.380853 1.412368 1.730546 1.621886 1.590780 1.241198 1.648123 1.454964 1.471464 1.455913 1.675040 1.721778 1.553093 1.709616 1.584549 1.833729 2.079140 1.900761 1.600844 2.213085 2.127396 1.895668 1.899037 2.504535 2.638030 1.955467 2.107952 1.892880 2.822500 2.130203 2.160370 2.539655 2.108644 2.078959 2.154636 2.152237 2.195606 1.915666 2.041268 1.950158 2.065822 2.485755 2.617179 3.175474 2.841113 3.495415 2.951294 2.951825 2.983045 2.889761 3.021799 3.129309 3.162907 2.923425 3.351842 2.987237 2.931980 3.219992 2.942383 2.623241 2.777871 2.952815 2.765597 2.969193 2.854005 2.914004 3.378723 3.510200 3.827579 3.486932 3.022774 3.399669 5.160726 5.155200 57.408705 57.403657 57.406329 57.409912 57.414149 57.392907 57.378173 57.395260 80.073059 80.060144 80.071959 80.062027 105.844198 105.844805 6.761497981931D+02 PT4981.800S 2018-01-12T03:57:15.000+01:00 Mulliken charges: 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 O O N N N N C C C C C C C C H H H H H H H H H H -0.174312 -0.204437 -0.618597 -0.598041 0.061455 0.056521 -0.156975 0.226898 -0.543956 -0.734376 0.172165 0.185016 -0.257108 -0.227843 0.205616 0.246992 0.283223 0.244985 0.252904 0.253326 0.353907 0.325388 0.340014 0.307233 0.00000 -14.01732 -10.07536 -10.03700 -10.00808 -9.99364 -9.98906 -9.96069 -9.92370 -9.90763 -1.01538 -0.94516 -0.89747 -0.88215 -0.87423 -0.82718 -0.80838 -0.72809 -0.66170 -0.61219 -0.58334 -0.57139 -0.55752 -0.53152 -0.50117 -0.49194 -0.45865 -0.42570 -0.42364 -0.41333 -0.40502 -0.37819 -0.36185 -0.35716 -0.35126 -0.34795 -0.34478 -0.34155 -0.33716 -0.32837 -0.32723 -0.32122 -0.31586 -0.28986 -0.26994 -0.22933 -0.20277 -0.09626 -0.07681 -0.07069 -0.03993 -0.02397 -0.01653 0.00119 0.04321 0.05954 0.06912 0.08219 0.08725 0.09105 0.10961 0.11799 0.12552 0.13673 0.14356 0.14808 0.16112 0.18320 0.19115 0.20506 0.20846 0.20988 0.22997 0.24043 0.25383 0.25604 0.26109 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149 150 151 152 153 154 155 156 157 158 159 160 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13248 0.85921 0.96950 0.86674 1.09855 1.20672 1.08303 0.29073 0.35484 0.38612 1.13253 0.85919 0.97474 0.84953 1.13800 1.17570 1.06200 0.29221 0.37791 0.39005 1.15911 0.83128 0.82731 0.73170 1.00897 1.00877 1.12827 0.22182 0.23694 0.43958 1.15914 0.83129 0.82623 0.73016 1.00862 0.99381 1.13758 0.23048 0.22064 0.48227 1.16050 0.82953 0.96033 0.76318 0.88577 0.81715 0.98724 0.18755 0.20654 0.16424 1.16049 0.82953 0.95937 0.76511 0.85460 0.87489 0.96193 0.19920 0.18684 0.17488 1.17440 0.81403 0.72580 0.62949 0.78006 0.91054 0.89860 0.04062 0.09087 0.08323 1.17435 0.81381 0.73134 0.58668 0.90678 0.87393 0.83023 -0.02620 -0.01775 -0.03248 1.17425 0.81412 0.72494 0.68416 0.86392 0.94769 0.87263 0.07701 0.22622 0.12140 1.17421 0.81428 0.72033 0.73333 0.94204 0.85277 0.92580 0.23275 0.12764 0.21292 1.17458 0.81405 0.78993 0.24142 0.83145 0.87490 0.75570 0.02758 0.12676 0.14048 1.17460 0.81408 0.79206 0.25172 0.89446 0.82295 0.74120 0.09979 0.07122 0.16394 1.17459 0.81366 0.77787 0.33624 0.83621 0.79643 0.89014 0.20625 0.23420 0.14365 1.17459 0.81372 0.77808 0.35848 0.81522 0.83247 0.87559 0.21842 0.20410 0.16356 0.51108 0.20799 0.51124 0.25647 0.50853 0.23806 0.50950 0.25008 0.50689 0.23618 0.50867 0.25919 0.48317 0.16023 0.48410 0.15216 0.48957 0.17926 0.47745 0.15047 Mulliken charges: 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 O O N N N N C C C C C C C C H H H H H H H H H H -0.247926 -0.251854 -0.593743 -0.620220 0.037966 0.033155 -0.147644 0.159316 -0.506347 -0.736063 0.223143 0.173980 -0.209230 -0.234222 0.280929 0.232292 0.253411 0.240419 0.256922 0.232138 0.356598 0.363736 0.331169 0.372076 0.00000 -1.10628691e+00 -1.67700112e+00 -2.49196898e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8119 -4.2625 -0.6334 5.1456 -96.9827 -76.1945 -92.5384 2.6292 11.1639 6.2462 -8.4108 12.3774 -3.9665 2.6292 11.1639 6.2462 -125.3198 24.6240 -89.6188 -24.7752 -55.7700 -20.7484 13.4778 8.1647 -26.0791 -13.9410 -2369.7303 -822.2637 -776.8401 -124.2906 223.8595 51.6185 27.4220 130.3865 -1.0709 -411.5873 -532.9352 -264.9885 12.0629 50.7482 20.4968 0 -679.4367033 3.413E-9 2.131E-5 -6.2532574,9.2022855,-2.9490281,1.9547087,8.3000661,4.6439193 C01 [X(C8H10N4O2)] -1.1062869 -1.6770011 -0.2491969 @ -0.000064485 0.000039409 -0.000044344 0.000046454 0.000022864 0.000005474 0.000015403 0.000011525 -0.000019480 0.000004618 -0.000006952 0.000002607 0.000000896 0.000003572 -0.000014255 0.000003445 -0.000001658 -0.000002671 0.000021609 -0.000007213 -0.000005949 -0.000027831 0.000015919 -0.000023542 0.000016448 0.000005320 0.000015958 -0.000009654 -0.000007335 -0.000008552 0.000063243 -0.000081709 0.000040618 -0.000060456 -0.000026721 0.000007379 0.000003163 0.000023134 0.000005285 -0.000000501 -0.000003734 0.000011369 -0.000005088 -0.000003774 -0.000001005 0.000004813 0.000002302 -0.000001481 -0.000006827 -0.000006312 0.000006175 -0.000005250 0.000004026 0.000001321 0.000006195 0.000000220 0.000007245 -0.000000609 0.000000392 0.000006238 0.000001453 0.000001400 -0.000006508 0.000005018 -0.000002287 0.000002917 -0.000006659 0.000012289 0.000002956 -0.000005398 0.000005324 0.000012246 184.11119999999994 AuxInfo=1/0/N:10,9,13,14,7,12,11,8,5,6,4,3,2,1/E:(3,4)(9,10)/CRV:3.2,4.2,6.3,7.3,9.1,10.1,13.1,14.1/rA:24O1O1NNN1N1CCCCC3C3C2C2HHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s3s8;s2s4s9;s5s8;s6s8;s7;s9;s9;s10;s10;s10;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000226290 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H10N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.11119999999994 0 1 AuxInfo=1/0/N:10,9,13,14,7,12,11,8,5,6,4,3,2,1/E:(3,4)(9,10)/CRV:3.2,4.2,6.3,7.3,9.1,10.1,13.1,14.1/rA:24O1O1NNN1N1CCCCC3C3C2C2HHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s3s8;s2s4s9;s5s8;s6s8;s7;s9;s9;s10;s10;s10;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3955.inp" -scrdir="/scratch/" chk=000226290-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000151 0.000051 0.029155 0.010180 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.988503e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 867.6722806732 160 376 160 51 51 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 24 24 24 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 0 0 0 184.11119999999994 AuxInfo=1/0/N:10,9,13,14,7,12,11,8,5,6,4,3,2,1/E:(3,4)(9,10)/CRV:3.2,4.2,6.3,7.3,9.1,10.1,13.1,14.1/rA:24O1O1NNN1N1CCCCC3C3C2C2HHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s3s8;s2s4s9;s5s8;s6s8;s7;s9;s9;s10;s10;s10;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.872926 0.000000 2.319533 6.492374 0.000000 3.026723 2.332265 5.100574 0.000000 4.193176 6.990903 3.931857 6.078928 0.000000 4.666826 6.069514 3.564738 5.998655 4.393117 0.000000 2.833714 3.502293 3.818553 3.072828 3.550189 3.559907 0.000000 2.496130 4.917177 2.507013 4.124960 2.676988 2.674114 1.583186 0.000000 3.114650 2.468459 4.200087 2.452299 5.016643 3.755830 1.561470 2.590475 0.000000 4.334094 3.878833 5.081860 4.174423 3.722256 3.901727 1.541798 2.594865 2.562364 0.000000 1.260119 5.294475 1.367126 3.875889 3.475985 3.559460 2.594754 1.601149 3.088443 3.980185 0.000000 3.608113 1.265902 5.280950 1.383180 6.018598 5.296324 2.565311 3.856403 1.541362 3.382719 4.065452 0.000000 3.291967 6.015991 3.099524 5.141109 1.192474 3.466845 2.523269 1.484814 3.899729 2.986627 2.470846 5.002818 0.000000 3.621404 5.435625 2.842405 5.084950 3.470899 1.192931 2.529411 1.481346 3.018323 3.111133 2.532002 4.528267 2.415271 0.000000 2.493293 3.598541 4.017685 2.631543 3.557428 4.537190 1.105622 2.137616 2.186339 2.172822 2.673554 2.589807 2.712077 3.420698 0.000000 2.685581 3.181455 3.526413 2.678816 5.241955 3.541475 2.218478 2.612559 1.105867 3.464286 2.617767 2.158439 4.066355 2.881261 2.760820 0.000000 4.145556 2.564799 4.889291 3.354887 5.524345 3.564076 2.200854 3.155886 1.101982 2.603345 3.926631 2.148289 4.426163 3.128374 3.050096 1.784031 0.000000 4.677259 4.813740 5.330552 4.863317 3.079846 4.376550 2.207066 2.873548 3.534484 1.104171 4.284299 4.280050 2.679174 3.536519 2.501361 4.353716 3.689993 0.000000 4.880737 3.261756 5.954542 3.987664 4.681660 4.819737 2.169023 3.542607 2.746397 1.103752 4.757317 3.087242 4.000582 4.090064 2.532571 3.811947 2.690392 1.787824 0.000000 4.938641 4.312175 5.280332 4.906721 4.111434 3.299403 2.201011 2.867752 2.859972 1.105534 4.369847 3.928981 3.351492 2.817651 3.102445 3.649129 2.509558 1.793636 1.782759 0.000000 2.564520 7.025477 1.020871 5.416741 4.725597 4.484137 4.636893 3.453392 4.881414 5.987858 2.061512 5.791237 3.993655 3.834435 4.695778 4.097199 5.638397 6.242915 6.801645 6.243762 0.000000 3.238531 7.005492 1.020691 5.864312 3.858093 3.000968 4.146366 2.658603 4.593101 5.200215 2.099139 5.854896 3.098024 2.522142 4.538572 3.971312 5.098233 5.404908 6.166890 5.211201 1.758447 0.000000 3.844122 2.572473 6.013904 1.019464 6.911738 7.009933 4.003391 5.109202 3.396582 4.968003 4.809054 2.074710 6.042834 6.100578 3.453061 3.647097 4.198983 5.608961 4.620449 5.746515 6.244828 6.821838 0.000000 2.072622 3.246843 4.258988 1.025395 5.504604 5.682688 2.917692 3.619687 2.588281 4.255195 3.069719 2.102835 4.581922 4.695608 2.372463 2.540944 3.645368 4.828197 4.317622 5.002941 4.501043 5.098468 1.774832 0.000000 C8H10N4O2 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 0 0 0 184.11119999999994 AuxInfo=1/0/N:10,9,13,14,7,12,11,8,5,6,4,3,2,1/E:(3,4)(9,10)/CRV:3.2,4.2,6.3,7.3,9.1,10.1,13.1,14.1/rA:24O1O1NNN1N1CCCCC3C3C2C2HHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s3s8;s2s4s9;s5s8;s6s8;s7;s9;s9;s10;s10;s10;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9578639 0.4913522 0.4418756 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= 5460 NPrTT= 28290 LenC2= 5119 LenP2D= 17825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.09D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -679.088569708608 -679.050696848252 0.037872860356 -679.089492096239 -0.038795247987 -676.597440516128 2.492051580111 -679.219347062342 -2.621906546214 -679.331494449591 -0.112147387249 -679.283857760690 0.047636688901 -679.430635108496 -0.146777347807 -679.436250623834 -0.005615515337 -679.436641272206 -0.000390648373 -679.436684260479 -0.000042988273 -679.436698508010 -0.000014247531 -679.436700960046 -0.000002452036 -679.436668294355 0.000032665691 -679.436667843889 0.000000450466 -679.436668478035 -0.000000634146 -679.436668537355 -0.000000059320 -679.436668554916 -0.000000017561 -679.436668565740 -0.000000010825 -679.436668565934 -0.000000000193 -679.436668565994 -0.000000000061 -679.436668566005 -0.000000000010 -679.436668566 22 6.761499044491e+02 -3.320692061898e+03 1.097433208209e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047408. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.41D-15 1.33D-09 XBig12= 1.82D+02 5.36D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 1.32D+02 2.27D+00. 72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 8.84D-01 9.16D-02. 72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 8.24D-04 3.11D-03. 54 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 1.18D-07 3.25D-05. 4 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 1.18D-11 3.44D-07. 3 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 1.50D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 349 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.666 1.418 104.399 -2.491 -5.146 101.067 225.407 6.700 183.851 -6.306 -27.588 206.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1043.200S 2018-01-12T04:01:50.000+01:00 -18.80099 -18.73428 -14.08107 -14.06132 -14.05564 -14.01732 -10.07535 -10.03700 -10.00807 -9.99364 -9.98907 -9.96069 -9.92369 -9.90763 -1.01538 -0.94516 -0.89747 -0.88215 -0.87423 -0.82718 -0.80838 -0.72809 -0.66171 -0.61219 -0.58333 -0.57139 -0.55752 -0.53152 -0.50116 -0.49194 -0.45865 -0.42569 -0.42363 -0.41333 -0.40501 -0.37820 -0.36185 -0.35717 -0.35126 -0.34795 -0.34478 -0.34155 -0.33716 -0.32837 -0.32723 -0.32123 -0.31587 -0.28985 -0.26994 -0.22933 -0.20277 -0.09625 -0.07681 -0.07068 -0.03992 -0.02398 -0.01653 0.00120 0.04322 0.05953 0.06912 0.08219 0.08725 0.09106 0.10961 0.11799 0.12553 0.13673 0.14357 0.14809 0.16113 0.18321 0.19115 0.20506 0.20847 0.20988 0.22997 0.24043 0.25386 0.25603 0.26110 0.28243 0.28633 0.30288 0.32461 0.32904 0.34047 0.35294 0.36206 0.37113 0.38471 0.39570 0.41166 0.41631 0.42630 0.43058 0.44426 0.46115 0.47485 0.48269 0.49081 0.49787 0.50964 0.51558 0.52511 0.53790 0.55701 0.56803 0.59027 0.61385 0.65425 0.66638 0.68629 0.71979 0.74535 0.76019 0.76811 0.78863 0.80205 0.80588 0.81802 0.82697 0.86057 0.88506 0.90184 0.91458 0.96593 0.98260 0.99557 1.02087 1.05100 1.08212 1.11396 1.12867 1.13299 1.16364 1.16871 1.23841 1.28319 1.30451 1.32082 1.35577 1.37164 1.39301 1.66536 1.68740 22.33847 22.41721 22.49831 22.54450 22.57295 22.61157 22.64101 22.64880 31.40088 31.44797 31.45057 31.45597 41.50457 41.55508 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 22 23 24 O O N N N N C C C C C C C C H H H H H H H H H H -0.247959 -0.251860 -0.593824 -0.620284 0.037969 0.033201 -0.147527 0.159258 -0.506247 -0.736142 0.223277 0.173994 -0.209213 -0.234288 0.280909 0.232282 0.253353 0.240424 0.256934 0.232148 0.356598 0.363739 0.331179 0.372078 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N N N C C C C C C C C -0.247959 -0.251860 0.126513 0.082972 0.037969 0.033201 0.133383 0.159258 -0.020612 -0.006636 0.223277 0.173994 -0.209213 -0.234288 0.00000 -1.13187751e+00 1.67484444e+00 1.08484020e-01 1.28665605e+02 1.41795827e+00 1.04399294e+02 -2.49138747e+00 -5.14557000e+00 1.01067243e+02 -15.9388 -6.8534 -6.0134 -0.0009 -0.0006 -0.0005 31.5754 58.4075 76.6582 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 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|A|A|A|A|A|A|A|A|A 31.4687 58.3038 76.6448 84.3330 112.2616 115.9938 140.5403 166.4110 176.2778 206.3421 242.2502 278.0979 319.9173 388.1131 399.9359 411.4481 423.7221 468.7057 475.8075 535.1149 540.2246 564.0405 576.8868 606.3854 627.3905 646.2540 705.0783 719.5394 724.9651 857.6529 880.8512 901.9621 932.3166 973.2333 1028.7111 1054.7488 1077.1002 1102.0418 1116.2265 1143.2163 1214.3587 1274.4285 1305.7153 1314.0094 1337.6666 1344.8513 1401.6836 1458.3340 1476.3960 1479.3457 1596.0068 1610.3278 1647.9957 1672.3491 2186.3643 2189.9790 2987.2129 3009.9608 3026.6785 3083.8810 3091.5155 3095.9639 3448.1229 3506.2885 3635.0497 3651.5803 5.1838 6.8486 5.8944 5.0043 7.4249 9.0089 7.9470 5.5461 4.6938 3.4420 1.1477 6.3020 3.2660 4.2967 4.9395 4.0958 2.3632 6.6729 6.3819 3.3812 1.2089 11.5697 1.6084 2.9022 1.4285 2.4322 2.7729 2.6779 1.3927 3.4053 2.8404 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