Gaussian 09 GINC-KIMIK2029 CBGUSER 000258588 EM64L-G09RevD.01 22-Feb-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 180.11919999999992 0 1 AuxInfo=1/0/N:13,12,11,14,9,10,8,5,6,7,4,3,1,2/E:(13,14)/CRV:4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1,14.1/rA:24O1O1NN1C3C3C3C3C3C3CCCC2HHHHHHHHHH/rB:;s1s2;;;s5;s3s5;;s6s8;s7s8;s6;s5;s8;s4s11;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24614.inp" -scrdir="/scratch/" chk=000258588.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258588 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 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 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 R24 1 2 3 4 5 5 5 6 6 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 3 3 7 14 6 7 12 9 11 10 9 10 13 15 16 14 17 18 19 20 21 22 23 24 1.2221 1.2208 1.4814 1.1551 1.4165 1.4103 1.487 1.3968 1.5102 1.4071 1.4065 1.3947 1.4914 1.0931 1.0974 1.4538 1.1239 1.1188 1.1057 1.1063 1.0999 1.1012 1.0992 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 1 1 2 6 6 7 5 5 9 3 3 5 9 9 10 6 6 8 7 7 8 6 6 6 14 14 17 5 5 5 19 19 20 8 8 8 22 22 23 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 2 7 7 7 12 12 9 11 11 5 10 10 10 13 13 8 15 15 8 16 16 14 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 123.7998 117.1535 119.0465 117.4269 121.3769 121.1962 120.7122 121.2603 118.0255 122.2136 116.1146 121.6716 118.8119 120.1051 121.0827 121.1941 119.6603 119.1441 120.1811 119.152 120.6669 111.7683 111.0245 109.6987 109.2212 109.9949 104.9115 111.5675 111.3914 113.8884 104.7001 107.5771 107.1876 111.2841 112.8922 111.6293 106.724 107.1613 106.8104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 4 4 14 14 11 11 13 13 -1 -2 180.209 estimate D2E/DX2|estimate D2E/DX2 180.1786 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 1 1 2 2 7 7 12 12 6 6 12 12 6 6 6 7 7 7 5 5 11 11 5 5 5 9 9 9 3 3 5 5 10 10 13 13 9 9 13 13 9 9 9 10 10 10 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 7 7 7 7 12 12 12 12 12 12 9 9 9 9 11 11 11 11 11 11 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 13 13 5 10 5 10 9 11 9 11 3 10 3 10 19 20 21 19 20 21 8 15 8 15 14 17 18 14 17 18 8 16 8 16 6 15 6 15 7 16 7 16 22 23 24 22 23 24 -178.2979 1.5591 1.8752 -178.2678 -0.4518 179.0269 179.542 -0.9793 -179.6234 0.5275 0.3828 -179.4663 121.4629 -121.9288 -0.557 -58.5436 58.0647 179.4366 0.0757 -179.4686 -179.4195 1.0362 118.4179 -3.8082 -119.3028 -62.0898 175.6841 60.1895 179.9197 -0.2066 -0.2224 179.6512 0.243 179.7895 -179.5824 -0.0358 -0.1704 179.9579 179.6532 -0.2185 62.1499 -177.8683 -57.5275 -117.6714 2.3104 122.6512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 144 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= 5091 LenP2D= 17612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.99D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00620 0.00870 0.00879 0.01457 0.01545 0.01617 0.01712 0.01950 0.02045 0.02064 0.02086 0.02314 0.05276 0.07031 0.07143 0.07204 0.07278 0.07356 0.07443 0.07971 0.09720 0.15349 0.15448 0.15913 0.15999 0.16003 0.16013 0.16025 0.16039 0.16186 0.16240 0.20156 0.22827 0.23543 0.23854 0.24284 0.24993 0.25193 0.25242 0.29011 0.31108 0.31412 0.31792 0.32500 0.32950 0.33057 0.33394 0.33564 0.33679 0.33742 0.33776 0.34128 0.34462 0.35350 0.37544 0.39963 0.42427 0.44194 0.45506 0.47100 0.50612 0.67042 0.73053 0.94480 1.26204 RFO step: Lambda=-1.33163860D-07. 1 2 0.00048565 0.00000023 0.00000024 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A41 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 2.44224 2.44210 2.81071 2.25457 2.70082 2.69110 2.86836 2.66934 2.89944 2.67202 2.67968 2.65957 2.86595 2.07389 2.06638 2.79367 2.08954 2.08871 2.08834 2.08181 2.08056 2.09005 2.08337 2.08937 2.15475 2.05539 2.07275 2.01482 2.11252 2.15563 2.11384 2.11178 2.05752 2.11631 2.01138 2.15547 2.04891 2.11318 2.12109 2.13446 2.07429 2.07439 2.09842 2.06882 2.11594 1.97832 1.94064 1.91055 1.88891 1.88127 1.85948 1.93808 1.94955 1.94479 1.84565 1.90018 1.88180 1.93833 1.94607 1.94353 1.87977 1.87023 1.88264 3.13437 3.14852 -2.70698 0.44196 0.45993 -2.67432 -0.01106 3.12104 3.10902 -0.04206 -3.10287 0.03076 0.06083 -3.08873 1.75222 -2.47529 -0.36930 -1.41267 0.64301 2.74900 -0.01176 3.13960 3.13904 0.00722 1.36408 -0.76855 -2.81833 -1.78671 2.36384 0.31406 3.10645 -0.03409 -0.02761 3.11503 0.01581 -3.13556 -3.12707 0.00475 0.00324 -3.13944 -3.13706 0.00345 1.09801 -3.08859 -0.98480 -2.04493 0.05166 2.15544 -0.00007 -0.00003 0.00004 -0.00006 0.00004 0.00006 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00004 0.00003 -0.00003 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00002 0.00008 -0.00001 -0.00010 0.00011 0.00001 0.00002 -0.00003 0.00012 -0.00009 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00008 -0.00006 0.00005 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00006 -0.00006 0.00004 0.00002 0.00000 0.00012 -0.00013 0.00003 -0.00009 0.00006 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00008 0.00001 -0.00008 0.00001 -0.00001 -0.00005 0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00014 0.00007 0.00003 0.00009 0.00005 -0.00009 -0.00001 -0.00024 -0.00016 -0.00003 0.00000 0.00012 0.00016 -0.00030 -0.00032 -0.00026 -0.00046 -0.00048 -0.00042 0.00013 0.00007 0.00005 -0.00001 -0.00038 -0.00033 -0.00037 -0.00030 -0.00025 -0.00029 0.00008 0.00005 0.00004 0.00001 -0.00008 -0.00002 -0.00011 -0.00005 -0.00001 0.00002 0.00003 0.00006 0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00000 -0.00009 -0.00005 0.00013 -0.00003 0.00008 0.00004 -0.00003 -0.00003 -0.00008 0.00010 -0.00001 -0.00004 -0.00001 -0.00001 -0.00003 0.00012 0.00010 -0.00009 0.00010 -0.00010 0.00001 0.00001 0.00000 0.00000 -0.00018 0.00009 0.00009 0.00004 -0.00026 0.00022 -0.00001 0.00003 -0.00003 0.00017 -0.00007 -0.00010 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00006 -0.00010 0.00005 -0.00011 0.00012 -0.00001 0.00004 0.00001 -0.00004 0.00005 0.00006 0.00000 -0.00009 -0.00019 0.00016 0.00006 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00026 -0.00045 -0.00039 -0.00008 -0.00041 -0.00010 -0.00003 -0.00009 0.00029 0.00023 0.00053 0.00019 0.00020 -0.00013 -0.00111 -0.00115 -0.00090 -0.00077 -0.00081 -0.00056 -0.00026 0.00010 -0.00020 0.00015 0.00037 0.00031 0.00029 0.00031 0.00025 0.00024 -0.00037 -0.00028 -0.00005 0.00003 0.00039 0.00003 0.00021 -0.00015 -0.00023 -0.00032 -0.00005 -0.00014 0.00002 0.00004 0.00001 -0.00017 -0.00015 -0.00018 -0.00009 -0.00003 0.00005 -0.00009 0.00013 0.00004 -0.00003 -0.00003 -0.00010 0.00010 -0.00004 -0.00004 -0.00001 -0.00001 -0.00003 0.00012 0.00007 -0.00008 0.00010 -0.00013 -0.00001 0.00000 -0.00002 -0.00001 -0.00020 0.00005 0.00016 -0.00002 -0.00022 0.00025 -0.00001 0.00016 -0.00015 0.00020 -0.00016 -0.00004 0.00000 0.00001 -0.00001 0.00003 -0.00005 0.00001 0.00003 -0.00012 0.00009 -0.00013 0.00020 0.00000 -0.00004 0.00002 -0.00005 0.00000 0.00009 0.00001 -0.00009 -0.00020 0.00019 0.00005 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00028 -0.00059 -0.00032 -0.00005 -0.00032 -0.00004 -0.00012 -0.00010 0.00005 0.00007 0.00049 0.00019 0.00033 0.00003 -0.00141 -0.00147 -0.00116 -0.00123 -0.00129 -0.00098 -0.00013 0.00016 -0.00015 0.00014 -0.00001 -0.00001 -0.00008 0.00001 0.00001 -0.00006 -0.00029 -0.00023 -0.00001 0.00005 0.00032 0.00002 0.00010 -0.00020 -0.00024 -0.00030 -0.00002 -0.00008 0.00005 0.00007 0.00004 -0.00018 -0.00016 -0.00019 2.44215 2.44207 2.81076 2.25447 2.70095 2.69114 2.86833 2.66931 2.89933 2.67211 2.67964 2.65953 2.86595 2.07388 2.06634 2.79378 2.08962 2.08863 2.08844 2.08169 2.08055 2.09004 2.08335 2.08935 2.15454 2.05544 2.07290 2.01480 2.11230 2.15588 2.11384 2.11194 2.05737 2.11651 2.01123 2.15543 2.04891 2.11319 2.12108 2.13449 2.07425 2.07441 2.09845 2.06870 2.11603 1.97818 1.94085 1.91055 1.88887 1.88129 1.85943 1.93808 1.94963 1.94480 1.84557 1.89998 1.88199 1.93837 1.94607 1.94349 1.87976 1.87023 1.88264 3.13409 3.14793 -2.70730 0.44192 0.45961 -2.67436 -0.01118 3.12094 3.10907 -0.04200 -3.10238 0.03095 0.06115 -3.08871 1.75081 -2.47675 -0.37046 -1.41390 0.64172 2.74801 -0.01190 3.13977 3.13888 0.00736 1.36407 -0.76857 -2.81841 -1.78670 2.36385 0.31401 3.10616 -0.03432 -0.02762 3.11508 0.01613 -3.13554 -3.12697 0.00455 0.00300 -3.13974 -3.13708 0.00337 1.09806 -3.08852 -0.98477 -2.04511 0.05150 2.15525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000028 0.002752 0.000486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.485076e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 5 5 6 6 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 3 3 7 14 6 7 12 9 11 10 9 10 13 15 16 14 17 18 19 20 21 22 23 24 1.2924 1.2923 1.4874 1.1931 1.4292 1.4241 1.5179 1.4126 1.5343 1.414 1.418 1.4074 1.5166 1.0975 1.0935 1.4783 1.1057 1.1053 1.1051 1.1016 1.101 1.106 1.1025 1.1056 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-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 A37 A38 A39 1 1 2 6 6 7 5 5 9 3 3 5 9 9 10 6 6 8 7 7 8 6 6 6 14 14 17 5 5 5 19 19 20 8 8 8 22 22 23 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 2 7 7 7 12 12 9 11 11 5 10 10 10 13 13 8 15 15 8 16 16 14 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 123.4578 117.7653 118.7598 115.4406 121.0386 123.5084 121.1144 120.996 117.8875 121.2555 115.2438 123.4992 117.394 121.0764 121.5296 122.2955 118.8482 118.854 120.2306 118.5349 121.2345 113.3491 111.1907 109.4662 108.2265 107.7888 106.5403 111.044 111.7008 111.4282 105.7482 108.8722 107.8194 111.0579 111.5018 111.3558 107.7029 107.1562 107.8674 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 4 14 11 13 -1 179.5861 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 1 1 2 2 7 7 12 12 6 6 12 12 6 6 6 7 7 7 5 5 11 11 5 5 5 9 9 9 3 3 5 5 10 10 13 13 9 9 13 13 9 9 9 10 10 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 7 7 7 7 12 12 12 12 12 12 9 9 9 9 11 11 11 11 11 11 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 13 5 10 5 10 9 11 9 11 3 10 3 10 19 20 21 19 20 21 8 15 8 15 14 17 18 14 17 18 8 16 8 16 6 15 6 15 7 16 7 16 22 23 24 22 23 -155.0983 25.3226 26.3518 -153.2273 -0.6337 178.8223 178.1338 -2.4101 -177.7813 1.7622 3.4851 -176.9714 100.3949 -141.8235 -21.1594 -80.9398 36.8417 157.5059 -0.674 179.886 179.8535 0.4135 78.1558 -44.0349 -161.4786 -102.3711 135.4382 17.9945 177.9864 -1.9532 -1.5821 178.4783 0.9059 -179.6542 -179.168 0.2719 0.1856 -179.8764 -179.7401 0.1978 62.9113 -176.9634 -56.4252 -117.1657 2.9596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:13,12,11,14,9,10,8,5,6,7,4,3,1,2/E:(13,14)/CRV:4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1,14.1/rA:24O1O1NN1C3C3C3C3C3C3CCCC2HHHHHHHHHH/rB:;s1s2;;;s5;s3s5;;s6s8;s7s8;s6;s5;s8;s4s11;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.154962 0.000000 1.222096 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AuxInfo=1/0/N:13,12,11,14,9,10,8,5,6,7,4,3,1,2/E:(13,14)/CRV:4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1,14.1/rA:24O1O1NN1C3C3C3C3C3C3CCCC2HHHHHHHHHH/rB:;s1s2;;;s5;s3s5;;s6s8;s7s8;s6;s5;s8;s4s11;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276368 0.000000 1.292376 1.292301 0.000000 7.318157 6.645385 6.409516 0.000000 3.648915 2.899143 2.537364 4.168456 0.000000 4.774192 4.293409 3.802196 3.567938 1.429215 0.000000 2.381898 2.394141 1.487365 5.362529 1.424069 2.412314 0.000000 4.144579 4.791928 3.762803 5.568529 2.908871 2.479213 2.446201 0.000000 4.955923 5.040140 4.256308 4.408600 2.474759 1.412554 2.771989 1.418026 0.000000 2.747472 3.586373 2.450588 5.958855 2.499998 2.820892 1.413971 1.407384 2.414126 0.000000 6.178374 5.361040 5.113686 2.671383 2.579794 1.534315 3.844560 3.855721 2.525249 4.353565 0.000000 4.252164 2.768822 3.034738 4.080336 1.517870 2.565872 2.592010 4.426159 3.866775 3.902411 3.002532 0.000000 5.102029 6.113768 4.999424 6.681730 4.425360 3.866521 3.847601 1.516597 2.555588 2.552088 5.075308 5.942415 0.000000 6.702151 5.956979 5.713115 1.193065 3.289178 2.517457 4.555394 4.697064 3.443934 5.134892 1.478345 3.384330 5.872863 0.000000 6.026778 6.116003 5.353552 4.464428 3.458222 2.166943 3.869369 2.171912 1.097455 3.409170 2.688885 4.731875 2.751285 3.538899 0.000000 2.380791 3.824774 2.599549 6.965992 3.467672 3.913462 2.161523 2.184591 3.422559 1.093479 5.446704 4.752545 2.790512 6.193461 4.336450 0.000000 6.432003 5.234806 5.248085 3.198188 2.806562 2.191642 4.159474 4.579617 3.344911 4.885860 1.105737 2.785750 5.867470 2.104928 3.594246 5.956461 0.000000 6.939469 6.265921 5.932388 3.185466 3.459875 2.169358 4.566219 4.007226 2.596284 4.801170 1.105299 4.060969 4.977676 2.098953 2.309967 5.877967 1.772066 0.000000 4.563657 2.669698 3.282987 4.917761 2.174820 3.170214 3.063114 4.952519 4.429432 4.375015 3.507629 1.105104 6.448753 4.133200 5.275332 5.161599 2.980422 4.470010 0.000000 3.860626 2.399933 2.780788 4.554182 2.180402 3.406608 2.804263 4.933312 4.591000 4.177012 3.962444 1.101648 6.424447 4.086568 5.522553 4.861147 3.835279 5.042142 1.759469 0.000000 5.248136 3.847556 4.076954 3.195380 2.176501 2.696087 3.468845 4.922982 4.091417 4.651020 2.563978 1.100984 6.408145 2.607584 4.771487 5.586866 2.288054 3.656154 1.794582 1.779925 0.000000 5.721933 6.816652 5.666496 6.515124 4.924409 4.228581 4.477916 2.174558 2.898236 3.264561 5.286293 6.406212 1.106005 5.853101 2.849013 3.527578 6.210702 5.126700 7.046302 6.849709 6.740727 0.000000 4.802371 6.139301 4.958570 7.563895 4.945080 4.655700 4.073052 2.177426 3.471564 2.662961 5.987477 6.440778 1.102469 6.778949 3.819826 2.443192 6.721055 5.986267 6.905609 6.795586 7.038020 1.783323 0.000000 5.908169 6.707866 5.696748 7.103389 4.936026 4.210991 4.505139 2.178021 2.860230 3.303487 5.247584 6.432725 1.105645 6.205152 2.772567 3.590887 5.969496 4.952262 6.816723 7.047604 6.858039 1.779642 1.784901 0.000000 0.8521791 0.5326895 0.3575614 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= 156 156 156 156 156 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 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= 5083 LenP2D= 17541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.61D-04 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.704940896331 -645.833523753391 -0.128582857061 -645.998900090232 -0.165376336841 -645.378706207146 0.620193883086 -646.000288202287 -0.621581995141 -646.042152807445 -0.041864605158 -646.061833903357 -0.019681095912 -646.068128722653 -0.006294819296 -646.068302708753 -0.000173986101 -646.068313794893 -0.000011086140 -646.068416236656 -0.000102441763 -646.068415565689 0.000000670967 -646.068416424338 -0.000000858648 -646.068416570282 -0.000000145944 -646.068416595583 -0.000000025301 -646.068416617620 -0.000000022037 -646.068416618289 -0.000000000669 -646.068416618341 -0.000000000053 -646.068416618348 -0.000000000007 -646.068416618 19 6.439492519990e+02 -3.179135954712e+03 1.052779304744e+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= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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. -4.60542574e-01 8.45192094e-01 -1.18051222e+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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.079507592 0.046957210 0.022974630 -0.003842144 -0.093971699 -0.016055903 -0.055492905 0.040483561 -0.004235408 -0.055656116 0.015022179 0.063687875 -0.000474245 -0.004114944 -0.001323163 0.002478948 -0.002383843 -0.001241275 -0.006145253 0.013883920 0.001208928 -0.001740504 0.003069511 -0.000038289 0.000184894 0.004503649 0.000454960 0.011501888 -0.001466079 0.001793420 -0.003496365 -0.013428950 -0.019560494 -0.000785566 -0.023256608 -0.002723142 0.002678438 0.013533683 0.002878711 0.044168249 -0.013861259 -0.057024993 -0.002316429 0.001445536 -0.000136038 -0.002486793 -0.001798736 -0.000755016 -0.004270656 0.014474202 0.003523723 -0.000294424 -0.001418672 0.007013719 -0.001751119 -0.000232467 0.001029974 -0.000987698 0.000137610 -0.001714876 0.001110168 0.000269877 0.000602377 -0.002616955 0.001247735 0.002069746 0.002954389 -0.001136576 0.000270922 -0.002227396 0.002041161 -0.002700387 0.093971699 0.022907895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -646.091014142737 -646.091095164148 -0.000081021411 -646.091094668369 0.000000495779 -646.091094979199 -0.000000310830 -646.091095187733 -0.000000208534 -646.091179542552 -0.000084354819 -646.091178274279 0.000001268273 -646.091179687081 -0.000001412802 -646.091179737399 -0.000000050318 -646.091179792217 -0.000000054818 -646.091179803895 -0.000000011679 -646.091179804068 -0.000000000172 -646.091179804113 -0.000000000045 -646.091179804122 -0.000000000008 -646.091179804 14 6.429946277064e+02 -3.155120444825e+03 1.041441778383e+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= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805694 -18.804591 -14.215706 -14.028754 -9.983275 -9.971461 -9.964697 -9.962768 -9.959259 -9.950155 -9.941296 -9.940024 -9.915911 -9.911395 -1.114214 -0.958008 -0.852432 -0.831779 -0.767916 -0.756781 -0.704923 -0.678421 -0.653312 -0.617555 -0.564356 -0.540716 -0.491052 -0.486862 -0.479686 -0.466827 -0.458305 -0.441353 -0.425732 -0.410006 -0.400438 -0.389322 -0.388530 -0.379897 -0.355652 -0.346515 -0.342423 -0.336204 -0.314811 -0.305109 -0.303525 -0.272786 -0.266986 -0.259375 -0.246025 -0.238651 -0.141197 -0.070929 -0.062934 -0.024556 -0.023870 0.043342 0.053165 0.057575 0.078650 0.084290 0.097716 0.116452 0.122183 0.125413 0.130424 0.137464 0.141876 0.147018 0.154346 0.159508 0.171776 0.175495 0.189780 0.198823 0.218315 0.223733 0.230206 0.236267 0.255337 0.257473 0.268832 0.285475 0.291695 0.304002 0.314747 0.323498 0.327605 0.344758 0.347971 0.352006 0.365369 0.375311 0.387351 0.393036 0.401766 0.410682 0.419818 0.426912 0.430831 0.472576 0.479419 0.497473 0.506664 0.525211 0.539530 0.553114 0.555926 0.572101 0.596903 0.619555 0.628218 0.635286 0.637373 0.656565 0.708233 0.722910 0.736420 0.764139 0.771846 0.793909 0.844259 0.863268 0.879280 0.891962 0.908041 0.922227 0.982340 0.994145 0.997254 1.014113 1.048046 1.070330 1.091899 1.108471 1.117354 1.135611 1.162811 1.217700 1.252671 1.287059 1.306681 1.334808 1.375143 1.403398 1.550801 1.715139 22.260592 22.486365 22.527419 22.563626 22.600608 22.608913 22.624354 22.656076 22.676311 22.772876 31.331851 31.470660 41.446729 41.538358 29.116661 29.116819 22.047026 22.047884 15.953800 15.956063 15.949497 15.955372 15.955239 15.955697 15.953539 15.953018 15.955802 15.955224 2.494778 2.820757 2.160146 1.590511 1.662974 1.604717 1.673112 1.418168 1.833795 1.551237 1.556428 1.980676 1.566909 1.774639 1.417337 1.660723 1.381067 2.274314 1.339041 1.294795 0.969405 1.011584 1.345365 1.159469 1.184901 1.386366 1.468310 1.139641 1.940522 1.486622 1.481092 2.426733 1.525545 2.280619 1.314561 2.448813 2.496345 1.530920 1.717624 1.797098 1.728092 1.889030 1.803916 1.982883 1.532221 1.461707 1.213717 1.134876 1.275322 1.621160 1.198999 1.138012 1.184804 1.597330 1.769251 1.013051 1.459537 1.275692 2.323441 1.256506 1.917139 1.620703 1.472617 1.530986 1.600310 1.422351 1.574624 1.461867 1.415146 1.728402 1.756884 1.965040 1.707340 1.924266 2.310704 1.763147 2.156602 1.783612 1.778326 1.805197 1.827548 2.146988 1.996217 1.910096 1.832274 1.663249 1.748641 2.353970 1.752631 1.753426 2.197727 2.105140 2.749168 2.703163 3.271005 2.235880 2.108427 2.038087 1.984666 2.452784 2.362195 2.573002 2.359674 2.391344 2.587778 3.011717 2.618149 3.256350 2.778266 2.918940 2.596590 3.218724 3.067936 2.909088 2.950716 2.854055 2.544095 2.771032 2.834481 2.718575 2.831772 2.897812 2.958870 2.631661 2.696044 2.704151 3.461667 3.606451 2.943464 3.325566 4.930053 5.334419 57.412714 57.416355 57.413900 57.412838 57.394189 57.386742 57.392097 57.397834 57.392280 57.386968 80.067114 80.061006 105.851559 105.839442 6.429946277064D+02 PT2410.100S 2018-02-22T00:54:29.000+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 C C C C C C C C C C H H H H H H H H H H -0.182926 -0.180301 0.026731 0.023170 0.129805 0.394139 0.231191 0.546189 -0.517912 -0.630276 -0.590477 -0.769910 -0.823073 -0.146416 0.257274 0.292841 0.237694 0.266747 0.261166 0.263375 0.196961 0.242034 0.236808 0.235164 0.00000 -9.97146 -9.96470 -9.96277 -9.95926 -9.95015 -9.94130 -9.94002 -9.91591 -9.91140 -1.11421 -0.95801 -0.85243 -0.83178 -0.76792 -0.75678 -0.70492 -0.67842 -0.65331 -0.61756 -0.56436 -0.54072 -0.49105 -0.48686 -0.47969 -0.46683 -0.45831 -0.44135 -0.42573 -0.41001 -0.40044 -0.38932 -0.38853 -0.37990 -0.35565 -0.34652 -0.34242 -0.33620 -0.31481 -0.30511 -0.30352 -0.27279 -0.26699 -0.25937 -0.24603 -0.23865 -0.14120 -0.07093 -0.06293 -0.02456 -0.02387 0.04334 0.05317 0.05758 0.07865 0.08429 0.09772 0.11645 0.12218 0.12541 0.13042 0.13746 0.14188 0.14702 0.15435 0.15951 0.17178 0.17550 0.18978 0.19882 0.21831 0.22373 0.23021 0.23627 0.25534 0.25747 0.26883 0.28547 0.29170 0.30400 0.31475 0.32350 0.32761 0.34476 0.34797 0.35201 0.36537 0.37531 0.38735 0.39304 0.40177 0.41068 0.41982 0.42691 0.43083 0.47258 0.47942 0.49747 0.50666 0.52521 0.53953 0.55311 0.55593 0.57210 0.59690 0.61956 0.62822 0.63529 0.63737 0.65656 0.70823 0.72291 0.73642 0.76414 0.77185 0.79391 0.84426 0.86327 0.87928 0.89196 0.90804 0.92223 0.98234 0.99414 0.99725 1.01411 1.04805 1.07033 1.09190 1.10847 1.11735 1.13561 1.16281 1.21770 1.25267 1.28706 1.30668 1.33481 1.37514 1.40340 1.55080 1.71514 22.26059 22.48637 22.52742 22.56363 22.60061 22.60891 22.62435 22.65608 22.67631 22.77288 31.33185 31.47066 41.44673 41.53836 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80569 -18.80459 -14.21571 -14.02875 -9.98327 -9.97146 -9.96470 -9.96277 -9.95926 -9.95015 -9.94130 -9.94002 -9.91591 -9.91140 -1.11421 -0.95801 -0.85243 -0.83178 -0.76792 -0.75678 -0.70492 -0.67842 -0.65331 -0.61756 -0.56436 -0.54072 -0.49105 -0.48686 -0.47969 -0.46683 -0.45831 -0.44135 -0.42573 -0.41001 -0.40044 -0.38932 -0.38853 -0.37990 -0.35565 -0.34652 -0.34242 -0.33620 -0.31481 -0.30511 -0.30352 -0.27279 -0.26699 -0.25937 -0.24603 -0.23865 -0.14120 -0.07093 -0.06293 -0.02456 -0.02387 0.04334 0.05317 0.05758 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13277 0.85882 0.99158 0.93127 1.05148 1.23885 0.99429 0.29288 0.39684 0.31052 1.13276 0.85882 0.99100 0.93482 1.31883 0.92490 1.04244 0.43094 0.22189 0.33990 1.15968 0.83047 0.89336 0.65878 0.98728 0.96521 0.95201 0.18377 0.14977 0.21620 1.16046 0.82960 0.95584 0.75033 0.88242 0.85432 0.96688 0.20460 0.21153 0.18501 1.17441 0.81385 0.75599 0.43869 0.89443 0.91901 0.75646 -0.06163 -0.06035 0.18629 1.17439 0.81393 0.75259 0.41470 0.86657 0.91871 0.79422 -0.15136 -0.16924 0.19168 1.17438 0.81385 0.76235 0.39962 0.82767 0.88876 0.85593 -0.10003 -0.09577 0.20136 1.17441 0.81401 0.75868 0.38338 0.90673 0.91056 0.76051 -0.25609 -0.13326 0.18065 1.17439 0.81393 0.75254 0.58934 0.92541 0.92161 0.76496 0.20422 0.17244 0.23636 1.17437 0.81393 0.75269 0.59773 0.95401 0.90336 0.76393 0.20673 0.20275 0.21861 1.17419 0.81418 0.72237 0.73002 0.88252 0.95155 0.87764 0.10523 0.23100 0.13975 1.17416 0.81428 0.72244 0.73496 0.94681 0.85605 0.93861 0.22071 0.13382 0.24320 1.17418 0.81432 0.72282 0.73653 0.94120 0.86644 0.92986 0.25478 0.14212 0.22217 1.17466 0.81380 0.78651 0.32596 0.82360 0.79923 0.87871 0.18344 0.20578 0.13879 0.51516 0.24116 0.50757 0.20400 0.50350 0.22275 0.50531 0.22859 0.50389 0.23378 0.50507 0.23760 0.51280 0.25328 0.50629 0.25329 0.51032 0.25383 0.50713 0.25885 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 C C C C C C C C C C H H H H H H H H H H -0.199295 -0.196304 0.003477 -0.000992 0.182854 0.393817 0.271881 0.500409 -0.555196 -0.588113 -0.628445 -0.785044 -0.804421 -0.130468 0.243676 0.288437 0.273753 0.266102 0.262322 0.257331 0.233928 0.240422 0.235851 0.234018 0.00000 -7.26120642e-01 1.68918390e+00 -1.33302606e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8456 4.2935 -3.3882 5.7724 -103.6058 -75.4111 -84.4613 1.5613 9.7887 2.9290 -15.7797 12.4149 3.3648 1.5613 9.7887 2.9290 11.5191 29.9158 0.8900 -2.7498 53.6598 -48.3666 4.7862 -0.7917 1.5176 -11.7009 -2664.1778 -1437.0973 -253.9002 -87.8754 97.5757 -24.7751 -8.6168 1.2456 1.1871 -675.8011 -461.4965 -290.4394 40.9309 26.4324 -32.6788 0 -646.0911798 4.774E-9 2.92E-5 -11.7318199,9.2302105,2.5016094,1.1608031,7.2776303,2.1776187 C01 [X(C10H10N2O2)] -0.7261206 1.6891839 -1.3330261 @ -0.000044786 -0.000040169 -0.000048529 0.000048084 0.000017066 0.000029615 0.000061365 0.000034626 -0.000002463 0.000047214 0.000010864 -0.000037022 0.000058350 -0.000030592 0.000019418 -0.000060759 0.000001831 -0.000013039 -0.000024735 -0.000029461 0.000024498 0.000002107 -0.000015357 0.000014734 0.000008832 -0.000007442 -0.000019398 -0.000002321 0.000055350 0.000004213 0.000051741 0.000056935 -0.000021708 -0.000038013 0.000015691 0.000055908 -0.000000336 -0.000001773 0.000010697 -0.000083436 -0.000014151 0.000061487 -0.000001666 -0.000003752 0.000008728 -0.000001056 -0.000015670 -0.000001656 -0.000006715 -0.000015442 -0.000025286 0.000011431 -0.000018844 0.000011806 -0.000010702 -0.000014985 -0.000031558 -0.000004672 0.000015011 -0.000047043 -0.000009436 0.000003256 -0.000016717 0.000001008 0.000001130 0.000006911 -0.000002332 -0.000002126 0.000007346 0.000000832 -0.000001996 0.000009056 180.11919999999992 AuxInfo=1/0/N:13,12,11,14,9,10,8,5,6,7,4,3,1,2/E:(13,14)/CRV:4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1,14.1/rA:24O1O1NN1C3C3C3C3C3C3CCCC2HHHHHHHHHH/rB:;s1s2;;;s5;s3s5;;s6s8;s7s8;s6;s5;s8;s4s11;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000258588 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:13,12,11,14,9,10,8,5,6,7,4,3,1,2/E:(13,14)/CRV:4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1,14.1/rA:24O1O1NN1C3C3C3C3C3C3CCCC2HHHHHHHHHH/rB:;s1s2;;;s5;s3s5;;s6s8;s7s8;s6;s5;s8;s4s11;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25444.inp" -scrdir="/scratch/" chk=000258588-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258588 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 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 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| 0.000191 0.000053 0.021654 0.005052 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.021518e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 824.5928119924 160 376 160 50 50 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 0 180.11919999999992 AuxInfo=1/0/N:13,12,11,14,9,10,8,5,6,7,4,3,1,2/E:(13,14)/CRV:4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1,14.1/rA:24O1O1NN1C3C3C3C3C3C3CCCC2HHHHHHHHHH/rB:;s1s2;;;s5;s3s5;;s6s8;s7s8;s6;s5;s8;s4s11;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276368 0.000000 1.292376 1.292302 0.000000 7.318158 6.645385 6.409516 0.000000 3.648916 2.899143 2.537364 4.168456 0.000000 4.774192 4.293408 3.802196 3.567938 1.429215 0.000000 2.381898 2.394140 1.487364 5.362530 1.424069 2.412315 0.000000 4.144579 4.791928 3.762802 5.568530 2.908871 2.479213 2.446201 0.000000 4.955924 5.040140 4.256308 4.408601 2.474758 1.412554 2.771990 1.418027 0.000000 2.747473 3.586374 2.450588 5.958856 2.499999 2.820893 1.413972 1.407383 2.414126 0.000000 6.178375 5.361040 5.113686 2.671384 2.579794 1.534315 3.844560 3.855722 2.525249 4.353565 0.000000 4.252164 2.768822 3.034738 4.080337 1.517871 2.565873 2.592010 4.426160 3.866776 3.902412 3.002533 0.000000 5.102030 6.113768 4.999424 6.681731 4.425360 3.866522 3.847602 1.516597 2.555589 2.552088 5.075309 5.942416 0.000000 6.702152 5.956979 5.713115 1.193065 3.289178 2.517457 4.555394 4.697065 3.443935 5.134892 1.478346 3.384331 5.872864 0.000000 6.026778 6.116002 5.353552 4.464428 3.458222 2.166943 3.869369 2.171913 1.097454 3.409170 2.688885 4.731876 2.751286 3.538899 0.000000 2.380791 3.824774 2.599549 6.965992 3.467672 3.913462 2.161523 2.184591 3.422559 1.093479 5.446703 4.752545 2.790512 6.193462 4.336450 0.000000 6.432004 5.234806 5.248085 3.198188 2.806562 2.191642 4.159474 4.579617 3.344911 4.885860 1.105737 2.785751 5.867471 2.104927 3.594246 5.956461 0.000000 6.939470 6.265921 5.932388 3.185466 3.459875 2.169357 4.566219 4.007227 2.596284 4.801170 1.105299 4.060969 4.977677 2.098953 2.309967 5.877967 1.772066 0.000000 4.563657 2.669697 3.282987 4.917762 2.174820 3.170214 3.063113 4.952518 4.429432 4.375015 3.507629 1.105104 6.448754 4.133201 5.275332 5.161599 2.980422 4.470010 0.000000 3.860627 2.399934 2.780788 4.554182 2.180402 3.406609 2.804263 4.933313 4.591001 4.177013 3.962445 1.101648 6.424448 4.086568 5.522553 4.861147 3.835279 5.042142 1.759469 0.000000 5.248136 3.847556 4.076954 3.195379 2.176501 2.696087 3.468844 4.922982 4.091416 4.651021 2.563978 1.100985 6.408145 2.607583 4.771486 5.586866 2.288054 3.656154 1.794583 1.779925 0.000000 5.721933 6.816651 5.666495 6.515124 4.924408 4.228581 4.477917 2.174558 2.898235 3.264560 5.286292 6.406213 1.106005 5.853102 2.849013 3.527578 6.210702 5.126699 7.046301 6.849709 6.740726 0.000000 4.802371 6.139302 4.958570 7.563895 4.945080 4.655700 4.073053 2.177426 3.471564 2.662961 5.987477 6.440779 1.102469 6.778950 3.819826 2.443192 6.721055 5.986267 6.905609 6.795587 7.038020 1.783323 0.000000 5.908169 6.707865 5.696747 7.103390 4.936025 4.210990 4.505139 2.178021 2.860229 3.303486 5.247583 6.432725 1.105645 6.205152 2.772567 3.590886 5.969496 4.952263 6.816722 7.047604 6.858039 1.779642 1.784900 0.000000 C10H10N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:13,12,11,14,9,10,8,5,6,7,4,3,1,2/E:(13,14)/CRV:4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1,14.1/rA:24O1O1NN1C3C3C3C3C3C3CCCC2HHHHHHHHHH/rB:;s1s2;;;s5;s3s5;;s6s8;s7s8;s6;s5;s8;s4s11;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8521790 0.5326895 0.3575614 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= 5083 LenP2D= 17541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.61D-04 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.717088169849 -645.843501019551 -0.126412849703 -646.013160023248 -0.169659003697 -645.302814134622 0.710345888627 -646.007349729284 -0.704535594662 -645.960909072571 0.046440656713 -646.089445480891 -0.128536408321 -646.090774653475 -0.001329172584 -646.091137836136 -0.000363182661 -646.091153807978 -0.000015971842 -646.091185413857 -0.000031605879 -646.091184710674 0.000000703183 -646.091185514847 -0.000000804173 -646.091185637336 -0.000000122488 -646.091185688540 -0.000000051205 -646.091185699474 -0.000000010934 -646.091185701031 -0.000000001557 -646.091185701152 -0.000000000121 -646.091185701148 0.000000000004 -646.091185701162 -0.000000000014 -646.091185701 20 6.429946616302e+02 -3.155120506429e+03 1.041441847105e+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= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047422. 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= 7.33D-15 1.33D-09 XBig12= 3.60D+02 9.61D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.33D-15 1.33D-09 XBig12= 2.28D+02 4.50D+00. 72 vectors produced by pass 2 Test12= 7.33D-15 1.33D-09 XBig12= 9.46D-01 1.22D-01. 72 vectors produced by pass 3 Test12= 7.33D-15 1.33D-09 XBig12= 8.14D-04 4.80D-03. 53 vectors produced by pass 4 Test12= 7.33D-15 1.33D-09 XBig12= 1.23D-07 3.34D-05. 8 vectors produced by pass 5 Test12= 7.33D-15 1.33D-09 XBig12= 8.78D-12 3.24D-07. 3 vectors produced by pass 6 Test12= 7.33D-15 1.33D-09 XBig12= 2.13D-15 6.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 352 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.706 0.722 150.612 5.964 2.860 81.414 298.744 8.452 311.287 31.864 25.990 171.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1062.700S 2018-02-22T00:59:01.000+01:00 -18.80570 -18.80459 -14.21570 -14.02875 -9.98327 -9.97146 -9.96469 -9.96277 -9.95926 -9.95015 -9.94129 -9.94002 -9.91591 -9.91140 -1.11421 -0.95801 -0.85243 -0.83178 -0.76791 -0.75678 -0.70492 -0.67842 -0.65331 -0.61756 -0.56435 -0.54072 -0.49105 -0.48686 -0.47968 -0.46683 -0.45831 -0.44135 -0.42573 -0.41000 -0.40044 -0.38932 -0.38853 -0.37990 -0.35565 -0.34651 -0.34242 -0.33619 -0.31481 -0.30511 -0.30352 -0.27279 -0.26699 -0.25938 -0.24603 -0.23865 -0.14120 -0.07093 -0.06293 -0.02455 -0.02387 0.04335 0.05317 0.05758 0.07865 0.08430 0.09772 0.11645 0.12218 0.12542 0.13043 0.13746 0.14188 0.14702 0.15435 0.15950 0.17178 0.17550 0.18978 0.19884 0.21832 0.22374 0.23021 0.23627 0.25535 0.25749 0.26884 0.28556 0.29170 0.30402 0.31475 0.32350 0.32760 0.34477 0.34797 0.35202 0.36538 0.37548 0.38735 0.39305 0.40178 0.41068 0.41981 0.42691 0.43082 0.47256 0.47941 0.49748 0.50664 0.52521 0.53952 0.55311 0.55593 0.57210 0.59690 0.61956 0.62819 0.63531 0.63738 0.65657 0.70818 0.72290 0.73642 0.76413 0.77186 0.79390 0.84425 0.86327 0.87929 0.89196 0.90805 0.92222 0.98234 0.99416 0.99728 1.01412 1.04805 1.07033 1.09189 1.10846 1.11735 1.13562 1.16282 1.21773 1.25268 1.28706 1.30670 1.33482 1.37515 1.40340 1.55081 1.71515 22.26060 22.48637 22.52742 22.56363 22.60061 22.60892 22.62435 22.65608 22.67632 22.77288 31.33185 31.47067 41.44673 41.53836 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 C C C C C C C C C C H H H H H H H H H H -0.199294 -0.196300 0.003469 -0.001013 0.182517 0.393953 0.272101 0.500424 -0.555301 -0.588162 -0.628464 -0.784996 -0.804433 -0.130434 0.243676 0.288448 0.273759 0.266099 0.262349 0.257354 0.233936 0.240426 0.235858 0.234026 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 C C C C C C C C C C -0.199294 -0.196300 0.003469 -0.001013 0.182517 0.393953 0.272101 0.500424 -0.311624 -0.299713 -0.088606 -0.031357 -0.094122 -0.130434 0.00000 -6.56580750e-01 1.70620209e+00 -1.34726348e+00 1.52705846e+02 7.21924590e-01 1.50611778e+02 5.96371104e+00 2.85974436e+00 8.14140618e+01 -6.6660 -5.2580 -0.0007 -0.0006 0.0004 6.6671 40.0319 42.2517 48.9800 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 40.0126 42.1593 48.9639 67.7365 114.5321 143.4704 161.3561 209.2495 223.2259 263.0920 323.3718 344.9072 357.6705 372.8777 392.8297 427.7915 457.9341 485.6497 543.9602 575.9077 634.9463 701.4177 718.6845 739.9646 748.0601 864.0089 894.9813 910.8439 924.1462 945.2681 969.5571 1014.3592 1032.9017 1035.4371 1053.6341 1123.5226 1186.6453 1208.0268 1216.8860 1245.8115 1270.2552 1302.6293 1360.1785 1370.2395 1402.4846 1407.7317 1412.0284 1445.2051 1456.5205 1471.7325 1475.4202 1484.4443 1490.8325 1576.5181 1625.0998 2197.9705 2983.9336 3001.8897 3004.6795 3057.3396 3062.9079 3084.6263 3096.1104 3113.0917 3121.6315 3172.4007 3.0280 1.5381 3.7537 5.3595 3.9970 1.2288 3.7406 4.8330 4.5261 3.1338 3.7626 4.4462 5.6923 2.5759 5.1397 5.7288 4.8349 4.4117 3.3462 4.1165 5.0083 8.0038 7.1304 3.6054 4.6033 3.3704 1.7758 2.9821 1.6826 1.7806 3.2019 1.5578 1.6896 1.5513 1.5665 2.7077 1.1401 6.2768 2.4718 1.7875 2.4991 1.6543 5.5914 5.3246 1.2473 1.3140 2.7775 1.0979 1.1401 1.0454 1.1484 1.1853 2.5334 5.8125 6.8153 12.4185 1.0378 1.0398 1.0594 1.1004 1.0977 1.0942 1.0988 1.0998 1.0920 1.0923 0.0029 0.0016 0.0053 0.0145 0.0309 0.0149 0.0574 0.1247 0.1329 0.1278 0.2318 0.3116 0.4290 0.2110 0.4673 0.6177 0.5974 0.6131 0.5834 0.8044 1.1896 2.3201 2.1699 1.1631 1.5177 1.4824 0.8381 1.4577 0.8467 0.9374 1.7734 0.9444 1.0621 0.9800 1.0246 2.0138 0.9459 5.3969 2.1565 1.6346 2.3758 1.6538 6.0949 5.8903 1.4455 1.5342 3.2628 1.3511 1.4251 1.3341 1.4729 1.5389 3.3175 8.5116 10.6046 35.3479 5.4443 5.5206 5.6349 6.0599 6.0674 6.1339 6.2061 6.2798 6.2694 6.4770 4.4588 1.1471 0.4146 3.1867 2.2879 1.5820 0.1388 2.3848 2.0996 3.4639 0.8659 0.6752 0.5516 1.1814 1.2730 0.4211 1.3964 2.2269 8.7675 1.6625 8.9566 11.1284 11.7448 5.3359 1.3293 14.5885 17.0826 0.8195 4.8187 1.0164 1.4341 2.2034 6.5571 3.3230 14.6251 1.1541 4.1652 201.4339 1.5496 41.6815 7.6767 2.2009 79.4830 60.8289 10.3608 17.6300 4.7588 41.6030 3.5680 15.1997 13.8845 4.9913 50.8044 3.4314 8.6290 7.6669 23.1523 6.3545 6.5678 1.6645 15.0897 6.2369 12.9547 16.1538 11.8182 1.9537 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.01 0.00 0.02 0.08 0.04 -0.09 0.04 0.01 -0.02 -0.09 0.27 0.03 0.03 -0.05 0.00 0.01 -0.07 -0.02 0.02 -0.02 0.00 -0.04 -0.03 0.02 -0.02 -0.06 -0.01 -0.02 -0.01 0.01 0.03 -0.10 -0.04 0.05 -0.05 0.03 -0.09 -0.03 0.08 -0.04 0.10 0.00 -0.04 -0.08 -0.03 -0.02 0.01 0.02 0.05 -0.22 0.08 0.06 -0.16 -0.20 -0.07 -0.04 -0.01 0.16 -0.05 -0.05 0.08 -0.07 0.16 0.22 -0.18 0.37 -0.03 0.02 -0.31 -0.49 0.07 0.27 0.04 0.04 -0.09 -0.05 -0.05 0.10 0.00 0.00 0.01 0.00 -0.07 -0.04 -0.01 0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.02 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 -0.02 0.01 0.01 0.02 0.00 0.03 0.00 -0.02 -0.02 0.01 0.02 -0.01 0.01 0.00 -0.03 -0.01 0.06 -0.04 0.00 0.05 0.04 0.06 -0.02 0.05 -0.09 0.02 0.08 -0.04 0.03 -0.07 0.43 -0.14 0.39 0.10 0.03 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