Gaussian 09 GINC-KIMIK2025 CBGUSER 000248741 EM64L-G09RevD.01 27-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 208.1325999999999 0 1 AuxInfo=1/0/N:15,13,16,7,8,12,10,14,9,11,5,4,3,6,1,2/E:(4,5)(15,16)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:24O1O1NN2N2NCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s2;s3;s3s7;s3;s9;s4s10;s5s9;s10;s6s11;s13;s14s15;s7;s7;s8;s8;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25741.inp" -scrdir="/scratch/" chk=000248741.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 000248741 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 12 12 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 12.0000000 12.0000000 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 0 0 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 R25 R26 1 2 3 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 16 6 6 7 8 9 5 11 12 14 8 17 18 19 20 10 12 11 13 14 21 15 22 16 16 23 24 1.213 1.2135 1.4917 1.4937 1.4221 1.2629 1.4119 1.3935 1.4989 1.5162 1.0968 1.0931 1.0927 1.0961 1.4453 1.3906 1.4227 1.4268 1.4275 1.0932 1.375 1.0927 1.3763 1.4228 1.0919 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 7 8 5 4 1 1 2 3 3 8 8 17 3 3 7 7 19 3 3 10 9 9 11 4 4 10 5 5 9 10 10 15 6 6 11 13 13 16 14 14 15 3 3 4 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 9 11 12 2 14 14 17 18 17 18 18 19 20 19 20 20 10 12 12 11 13 13 10 14 14 9 21 21 15 22 22 11 16 16 16 23 23 15 24 24 121.3805 121.9134 121.1947 121.9825 126.6783 116.7215 116.553 114.9244 121.3036 120.4243 120.2585 111.4274 121.0718 115.0918 120.2172 120.2353 111.661 120.0069 121.5503 117.996 116.457 124.4771 119.0573 120.8386 120.1624 118.9984 121.5135 115.2824 123.1982 120.4243 118.9611 120.6055 119.5464 119.4056 121.048 120.8812 120.7147 118.4033 119.5751 121.3525 119.072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 9 9 9 9 7 7 8 8 11 5 5 4 4 1 1 2 2 17 17 18 18 3 3 12 12 3 3 10 10 9 9 13 13 9 9 11 11 4 4 10 10 10 10 22 22 6 6 11 11 13 13 23 23 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 7 7 8 8 9 9 9 9 5 11 11 12 12 14 14 14 14 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 18 19 20 10 12 10 12 12 10 14 9 21 11 16 11 16 19 20 19 20 11 13 11 13 5 21 5 21 4 14 4 14 15 22 15 22 6 16 6 16 16 23 16 23 15 24 15 24 14 24 14 24 136.2771 -2.666 1.8353 -137.4537 143.2728 -44.5519 70.0248 -117.7998 1.0764 -0.4699 179.2606 -0.4105 -179.5554 -93.3168 86.6679 89.0142 -91.0011 -146.7362 -0.2383 -0.3194 146.1786 173.7991 -5.1165 1.3492 -177.5664 -173.1741 5.9019 -0.8471 178.2289 -0.7574 179.5091 178.2199 -1.5136 179.9693 1.0624 1.08 -177.8269 1.2336 -178.7509 -179.031 0.9845 -0.0775 -179.7409 178.8113 -0.8521 -179.9693 -0.2121 0.0152 179.7724 -0.4799 179.7573 179.1912 -0.5717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 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= 6328 NPrTT= 33256 LenC2= 5783 LenP2D= 19953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.68D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.01000 0.01553 0.01642 0.01664 0.01724 0.01784 0.01882 0.01927 0.01999 0.02018 0.02083 0.02102 0.02179 0.02194 0.02249 0.02592 0.03379 0.03857 0.04518 0.08380 0.10025 0.10876 0.12165 0.14892 0.15750 0.15998 0.16006 0.16127 0.17788 0.21815 0.22352 0.23360 0.23856 0.24491 0.24827 0.24969 0.25135 0.25751 0.27362 0.28043 0.29998 0.31771 0.31776 0.34031 0.34104 0.34388 0.34445 0.34462 0.34519 0.34537 0.34598 0.37566 0.38301 0.38690 0.40081 0.41358 0.42459 0.45147 0.46089 0.48125 0.48983 0.49579 0.63103 0.82216 0.95737 RFO step: Lambda=-1.42795221D-06. 1 2 3 0.00205126 0.00000595 0.00000000 0.00000707 0.00000623 0.00000623 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 D47 D48 D49 D50 D51 D52 D53 2.44333 2.42423 2.80001 2.81550 2.63439 2.55259 2.64709 2.61269 2.80751 2.89844 2.06745 2.07447 2.07367 2.06852 2.72979 2.66799 2.73020 2.70148 2.71216 2.06757 2.64110 2.06695 2.63392 2.69513 2.06780 2.06707 2.20269 2.23757 2.06163 2.10241 2.18403 2.03777 2.06012 2.02230 2.05632 2.08644 2.04715 2.01544 2.05501 2.02367 2.04760 2.08709 2.01792 2.11841 2.12112 2.04045 2.02013 2.16600 2.09668 2.16830 2.06546 2.04827 2.17100 1.99473 2.11724 2.09923 2.08659 2.09690 2.10290 2.04919 2.13109 2.10359 2.09865 2.08094 2.08585 2.08692 2.11041 2.28449 -0.20758 0.15831 -2.33852 2.52274 -0.70764 1.11332 -2.11706 0.03411 0.01852 3.10718 -0.03589 3.12779 -2.26952 0.87654 0.92337 -2.21376 -2.58957 0.00257 -0.00502 2.58712 3.11947 0.00768 0.06274 -3.04905 -3.07262 0.04541 -0.01602 3.10200 -0.06746 3.12659 3.04559 -0.04354 3.11437 0.00518 0.00382 -3.10537 0.12013 -3.02614 -3.07074 0.06618 0.01654 -3.12217 3.12553 -0.01318 3.08948 -0.05027 -0.04757 3.09587 0.00478 -3.13868 -3.13966 0.00006 -0.00002 -0.00008 0.00010 0.00009 0.00025 0.00048 -0.00027 -0.00030 -0.00004 0.00007 0.00000 -0.00001 -0.00001 0.00000 -0.00014 0.00017 0.00012 0.00012 0.00029 0.00001 -0.00015 0.00000 -0.00011 0.00009 0.00000 0.00000 -0.00007 -0.00013 0.00001 -0.00005 -0.00003 -0.00002 0.00004 -0.00001 0.00002 0.00008 -0.00006 -0.00002 0.00004 -0.00002 -0.00002 0.00003 -0.00002 0.00006 -0.00007 0.00001 0.00004 -0.00005 0.00001 -0.00002 0.00009 -0.00007 0.00001 0.00006 -0.00007 0.00002 -0.00002 0.00000 0.00013 -0.00007 -0.00006 0.00000 0.00003 -0.00002 0.00010 -0.00004 -0.00006 0.00006 0.00007 -0.00004 -0.00003 -0.00008 -0.00009 0.00006 0.00005 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00010 -0.00015 0.00025 0.00029 0.00031 -0.00034 -0.00006 -0.00002 -0.00017 -0.00022 -0.00001 -0.00002 -0.00003 -0.00002 -0.00004 -0.00005 -0.00011 0.00002 -0.00018 -0.00003 -0.00001 0.00000 -0.00004 0.00005 -0.00001 0.00005 -0.00142 -0.00141 0.00014 0.00000 0.00017 0.00006 -0.00023 -0.00012 -0.00002 0.00003 0.00013 -0.00007 -0.00007 -0.00018 0.00008 0.00007 0.00001 -0.00009 0.00005 0.00006 -0.00003 0.00015 -0.00012 -0.00007 -0.00021 0.00028 -0.00008 0.00010 -0.00001 -0.00007 -0.00004 0.00011 -0.00067 0.00082 -0.00015 0.00009 -0.00001 -0.00007 -0.00001 0.00019 -0.00018 0.00150 0.00185 -0.00188 -0.00151 -0.00074 -0.00049 0.00146 0.00171 -0.00023 -0.00012 -0.00010 0.00044 0.00002 0.00093 0.00073 0.00081 0.00060 -0.00021 0.00011 -0.00005 0.00027 0.00015 0.00012 -0.00009 -0.00012 -0.00049 -0.00004 -0.00026 0.00019 0.00029 0.00027 0.00032 0.00031 -0.00006 0.00014 -0.00010 0.00011 -0.00049 -0.00028 -0.00048 -0.00026 -0.00019 -0.00005 -0.00040 -0.00026 0.00021 0.00042 0.00000 0.00021 0.00024 0.00002 0.00010 -0.00012 0.00023 0.00002 0.00070 0.00076 0.00072 0.00051 -0.00047 -0.00041 -0.00027 -0.00024 -0.00003 -0.00003 -0.00002 -0.00002 -0.00033 0.00021 0.00019 0.00023 0.00049 0.00004 -0.00021 0.00000 -0.00016 0.00011 0.00001 0.00000 -0.00156 -0.00221 0.00004 -0.00014 -0.00017 -0.00006 0.00022 0.00001 0.00001 0.00001 -0.00012 -0.00002 0.00000 0.00003 -0.00002 -0.00016 0.00004 0.00005 -0.00006 -0.00005 0.00002 -0.00016 0.00014 -0.00004 0.00013 -0.00020 0.00009 0.00019 -0.00029 0.00000 -0.00009 0.00008 0.00040 -0.00029 -0.00011 -0.00009 0.00015 -0.00007 0.00027 -0.00012 -0.00014 0.00261 0.00262 -0.00186 -0.00197 -0.00135 -0.00227 0.00165 0.00073 -0.00042 0.00158 -0.00088 -0.00037 0.00034 -0.00071 -0.00092 -0.00050 -0.00072 0.00018 -0.00010 -0.00007 -0.00035 0.00010 0.00002 0.00098 0.00090 0.00093 0.00018 0.00005 -0.00070 -0.00186 0.00058 -0.00178 0.00065 -0.00050 -0.00011 -0.00058 -0.00019 0.00196 0.00218 -0.00033 -0.00011 -0.00005 0.00071 -0.00044 0.00031 -0.00030 0.00010 -0.00052 -0.00012 0.00060 0.00019 -0.00015 -0.00056 0.00013 -0.00013 0.00096 0.00107 0.00103 0.00017 -0.00053 -0.00043 -0.00044 -0.00049 -0.00004 -0.00005 -0.00005 -0.00005 -0.00037 0.00016 0.00008 0.00025 0.00031 0.00001 -0.00022 -0.00001 -0.00020 0.00016 0.00000 0.00004 -0.00302 -0.00365 0.00018 -0.00014 0.00000 0.00001 -0.00001 -0.00011 -0.00002 0.00004 0.00001 -0.00009 -0.00008 -0.00015 0.00006 -0.00010 0.00005 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00011 -0.00008 0.00008 0.00001 0.00029 -0.00031 -0.00007 -0.00013 0.00018 -0.00026 0.00053 -0.00026 0.00000 0.00014 -0.00015 0.00026 0.00006 -0.00032 0.00410 0.00447 -0.00373 -0.00348 -0.00207 -0.00274 0.00309 0.00242 -0.00065 0.00146 -0.00098 0.00007 0.00036 0.00023 -0.00019 0.00031 -0.00012 -0.00002 0.00001 -0.00012 -0.00008 0.00024 0.00014 0.00089 0.00078 0.00044 0.00014 -0.00021 -0.00051 -0.00157 0.00085 -0.00147 0.00095 -0.00056 0.00004 -0.00068 -0.00007 0.00146 0.00191 -0.00081 -0.00037 -0.00023 0.00066 -0.00084 0.00005 -0.00009 0.00053 -0.00052 0.00010 0.00084 0.00021 -0.00005 -0.00067 2.44346 2.42410 2.80097 2.81657 2.63542 2.55276 2.64656 2.61226 2.80706 2.89795 2.06740 2.07443 2.07362 2.06847 2.72942 2.66815 2.73028 2.70173 2.71248 2.06758 2.64088 2.06695 2.63372 2.69528 2.06780 2.06712 2.19968 2.23392 2.06181 2.10227 2.18403 2.03778 2.06010 2.02219 2.05630 2.08649 2.04716 2.01535 2.05494 2.02352 2.04766 2.08699 2.01796 2.11836 2.12111 2.04045 2.02011 2.16600 2.09670 2.16819 2.06538 2.04835 2.17101 1.99502 2.11694 2.09916 2.08646 2.09709 2.10263 2.04971 2.13083 2.10359 2.09880 2.08079 2.08611 2.08699 2.11009 2.28859 -0.20312 0.15458 -2.34200 2.52068 -0.71038 1.11642 -2.11464 0.03346 0.01998 3.10620 -0.03582 3.12815 -2.26930 0.87634 0.92367 -2.21387 -2.58959 0.00258 -0.00513 2.58703 3.11972 0.00782 0.06363 -3.04827 -3.07218 0.04555 -0.01623 3.10149 -0.06903 3.12744 3.04413 -0.04259 3.11381 0.00522 0.00314 -3.10544 0.12159 -3.02424 -3.07155 0.06581 0.01631 -3.12151 3.12469 -0.01313 3.08939 -0.04974 -0.04809 3.09597 0.00562 -3.13847 -3.13971 -0.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000479 0.000084 0.008007 0.002056 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.889922e-06 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 R25 R26 1 2 3 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 16 6 6 7 8 9 5 11 12 14 8 17 18 19 20 10 12 11 13 14 21 15 22 16 16 23 24 1.293 1.2828 1.4817 1.4899 1.3941 1.3508 1.4008 1.3826 1.4857 1.5338 1.094 1.0978 1.0973 1.0946 1.4445 1.4118 1.4448 1.4296 1.4352 1.0941 1.3976 1.0938 1.3938 1.4262 1.0942 1.0938 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 7 8 5 4 1 1 2 3 3 8 8 17 3 3 7 7 19 3 3 10 9 9 11 4 4 10 5 5 9 10 10 15 6 6 11 13 13 16 14 14 15 3 3 4 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 9 11 12 2 14 14 17 18 17 18 18 19 20 19 20 20 10 12 12 11 13 13 10 14 14 9 21 21 15 22 22 11 16 16 16 23 23 15 24 24 126.205 128.2034 118.1227 120.4593 125.1357 116.7556 118.0359 115.8692 117.8185 119.5445 117.2929 115.4763 117.7437 115.9477 117.3186 119.5814 115.6181 121.3757 121.531 116.909 115.7446 124.1027 120.1307 124.2346 118.3422 117.3575 124.389 114.2897 121.309 120.2772 119.553 120.1436 120.487 117.4097 122.1027 120.5269 120.2439 119.229 119.5104 119.5719 120.9176 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 D48 D49 D50 D51 D52 9 9 9 9 7 7 8 8 11 5 5 4 4 1 1 2 2 17 17 18 18 3 3 12 12 3 3 10 10 9 9 13 13 9 9 11 11 4 4 10 10 10 10 22 22 6 6 11 11 13 13 23 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 7 7 8 8 9 9 9 9 5 11 11 12 12 14 14 14 14 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 17 18 19 20 10 12 10 12 12 10 14 9 21 11 16 11 16 19 20 19 20 11 13 11 13 5 21 5 21 4 14 4 14 15 22 15 22 6 16 6 16 16 23 16 23 15 24 15 24 14 24 14 130.8915 -11.8936 9.0707 -133.9875 144.5426 -40.5445 63.7887 -121.2984 1.9546 1.0612 178.0281 -2.0563 179.2091 -130.0341 50.2219 52.9052 -126.8389 -148.3712 0.147 -0.2874 148.2308 178.7325 0.4403 3.5945 -174.6977 -176.048 2.6019 -0.9181 177.7318 -3.8653 179.1403 174.4996 -2.4947 178.4401 0.297 0.2188 -177.9244 6.883 -173.3852 -175.9402 3.7916 0.9477 -178.8873 179.0798 -0.7552 177.0143 -2.88 -2.7253 177.3804 0.274 -179.8331 -179.8893 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.1325999999999 AuxInfo=1/0/N:15,13,16,7,8,12,10,14,9,11,5,4,3,6,1,2/E:(4,5)(15,16)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:24O1O1NN2N2NCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s2;s3;s3s7;s3;s9;s4s10;s5s9;s10;s6s11;s13;s14s15;s7;s7;s8;s8;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168445 0.000000 6.857473 6.849918 0.000000 3.410037 3.366625 4.208464 0.000000 4.609587 4.564266 3.733129 1.262865 0.000000 1.212967 1.213460 6.260144 2.877345 4.139245 0.000000 8.122345 7.901952 1.491744 5.168966 4.444089 7.451725 0.000000 7.770531 7.454808 1.493724 5.226489 4.845028 7.016628 1.516214 0.000000 5.584414 5.533308 1.422080 2.791621 2.429298 4.966040 2.541043 2.549388 0.000000 4.503003 4.468293 2.483325 2.465144 2.798887 3.827753 3.778813 3.271275 1.445286 0.000000 3.228660 3.195354 3.747453 1.411901 2.331381 2.528716 4.938546 4.605545 2.438256 1.422696 0.000000 5.586684 5.535119 2.454728 2.323972 1.393497 5.049839 3.072410 3.612960 1.390628 2.430964 2.732450 0.000000 4.973140 4.967363 2.966623 3.756353 4.222140 4.306699 4.292899 3.317754 2.541522 1.426817 2.455946 3.771001 0.000000 2.313623 2.311957 4.935423 2.460991 3.619799 1.498854 6.192590 5.629293 3.751514 2.455768 1.427471 4.159562 2.807889 0.000000 4.430726 4.450978 4.339611 4.226471 5.004824 3.793265 5.656521 4.614062 3.781741 2.431754 2.814788 4.859508 1.375004 2.418986 0.000000 3.139869 3.169154 5.176779 3.723214 4.770141 2.483218 6.494865 5.642176 4.270936 2.827827 2.440969 5.027628 2.433774 1.376280 1.422806 0.000000 8.935588 8.873813 2.192544 6.008235 5.201803 8.350942 1.096790 2.277302 3.386558 4.647165 5.822444 3.810186 5.090589 7.085581 6.462227 7.360527 0.000000 8.237299 7.823801 2.261555 5.062093 4.210346 7.507010 1.093102 2.272462 2.814604 4.111329 5.063555 2.934078 4.844392 6.374411 6.163568 6.840023 1.809362 0.000000 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0.21271 1.17433 0.81407 0.75720 0.55198 0.89630 0.90760 0.81228 0.14549 0.18361 0.23560 1.17434 0.81398 0.75344 0.55101 0.95359 0.91027 0.76848 0.11970 0.09007 0.22101 1.17435 0.81380 0.76909 0.33146 0.82536 0.91723 0.84210 -0.08710 -0.10049 0.17601 1.17438 0.81410 0.75619 0.52787 0.91476 0.94455 0.76165 -0.04281 0.15154 0.22784 1.17434 0.81407 0.75368 0.55771 0.94752 0.91094 0.77437 0.15609 0.02937 0.22086 0.51235 0.23922 0.51200 0.23865 0.51226 0.23387 0.51392 0.23717 0.51189 0.22680 0.51529 0.23038 0.51521 0.23982 0.51109 0.22605 7.2577 -5.8586 -2.0884 9.5582 -85.5266 -92.1746 -96.7490 11.5566 -0.5085 2.0949 5.9568 -0.6912 -5.2656 11.5566 -0.5085 2.0949 104.6175 -59.2211 -24.3757 3.3293 -25.3473 -16.2286 2.5488 -2.4461 -21.3167 0.0134 -3277.3659 -1057.7457 -285.2336 171.7633 -28.6122 64.9192 -110.0774 -95.9914 -108.2165 -679.2301 -657.2347 -236.1763 4.6615 -21.6717 26.8996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1325999999999 AuxInfo=1/0/N:15,13,16,7,8,12,10,14,9,11,5,4,3,6,1,2/E:(4,5)(15,16)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:24O1O1NN2N2NCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s2;s3;s3s7;s3;s9;s4s10;s5s9;s10;s6s11;s13;s14s15;s7;s7;s8;s8;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286174 0.000000 7.177809 6.637080 0.000000 3.864339 2.926959 4.257043 0.000000 5.189810 4.175798 3.735678 1.350770 0.000000 1.292953 1.282847 6.259228 2.858335 4.208812 0.000000 8.481672 7.683191 1.481699 5.261707 4.483752 7.475330 0.000000 8.024428 7.373772 1.489896 5.347838 4.934778 7.053994 1.533790 0.000000 5.945008 5.310444 1.394057 2.865042 2.471800 4.981516 2.564956 2.594657 0.000000 4.744458 4.359567 2.475287 2.515276 2.850364 3.834311 3.805430 3.320600 1.444545 0.000000 3.537869 3.009444 3.746383 1.400779 2.360194 2.535867 4.966892 4.668061 2.446853 1.444761 0.000000 6.054813 5.168394 2.448519 2.372659 1.382576 5.058469 3.120351 3.688985 1.411840 2.434342 2.712575 0.000000 5.027612 5.031536 2.971904 3.798070 4.274852 4.306658 4.323636 3.363358 2.538904 1.429562 2.490886 3.778551 0.000000 2.368220 2.375823 4.932048 2.435335 3.662605 1.485669 6.216664 5.677874 3.754614 2.460270 1.435215 4.147609 2.822693 0.000000 4.277065 4.673570 4.367345 4.256083 5.072363 3.778794 5.710827 4.682386 3.800238 2.451869 2.859770 4.879960 1.397612 2.436209 0.000000 2.894247 3.456531 5.192199 3.725160 4.830973 2.460986 6.539570 5.705924 4.285306 2.842882 2.475631 5.035655 2.451999 1.393811 1.426199 0.000000 9.303166 8.625830 2.192476 6.069583 5.197807 8.359268 1.094045 2.281298 3.380304 4.648545 5.826258 3.820435 5.098182 7.088442 6.492953 7.381400 0.000000 8.590355 7.514681 2.217804 5.145346 4.258803 7.491490 1.097763 2.258698 2.829934 4.109088 5.058586 3.001936 4.839825 6.359673 6.179850 6.846310 1.853433 0.000000 7.824149 6.977899 2.223987 5.285870 5.013370 6.776288 2.258659 1.097341 2.870224 3.336050 4.558066 3.923877 3.341638 5.456866 4.521758 5.469200 3.174421 2.540774 0.000000 8.582744 8.151739 2.201167 6.195459 5.851947 7.708896 2.282172 1.094613 3.417768 3.963863 5.387609 4.602879 3.661053 6.269752 4.891992 6.088823 2.613630 3.174992 1.855002 0.000000 7.084810 6.128360 2.721684 3.318062 2.086406 6.097211 2.905550 3.898806 2.189932 3.446493 3.803398 1.094112 4.708291 5.237686 5.892920 6.120585 3.406074 2.631601 4.254095 4.807568 0.000000 6.095475 6.103454 2.670412 4.691864 4.945789 5.400311 3.910207 2.744133 2.789727 2.186886 3.478812 4.177327 1.093784 3.916417 2.164487 3.444347 4.572566 4.602066 2.881740 2.771047 4.943646 0.000000 4.969109 5.569327 5.043927 5.348981 6.147475 4.640400 6.337008 5.145692 4.698680 3.446404 3.953787 5.873767 2.165928 3.421522 1.094234 2.180705 7.057529 6.895085 4.984555 5.146402 6.847891 2.498055 0.000000 2.679265 3.673525 6.268926 4.586439 5.782980 2.643845 7.615184 6.723823 5.378644 3.936662 3.458964 6.091769 3.445198 2.155007 2.198560 1.093848 8.454091 7.921625 6.443887 7.047955 7.181630 4.351579 2.522593 0.000000 1.1370226 0.3556090 0.2842250 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= 171 171 171 171 171 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 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= 6328 NPrTT= 33256 LenC2= 5774 LenP2D= 19879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.03D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -753.873775517783 -753.973338496842 -0.099562979060 -754.123714321837 -0.150375824995 -754.126343309849 -0.002628988012 -754.154573607198 -0.028230297350 -754.157493779482 -0.002920172284 -754.158094515626 -0.000600736143 -754.158383809103 -0.000289293477 -754.158405610988 -0.000021801885 -754.158407659197 -0.000002048209 -754.158392236804 0.000015422393 -754.158392285849 -0.000000049045 -754.158392372465 -0.000000086616 -754.158392443864 -0.000000071399 -754.158392472954 -0.000000029090 -754.158392475990 -0.000000003035 -754.158392476203 -0.000000000213 -754.158392476232 -0.000000000029 -754.158392476267 -0.000000000036 -754.158392476 19 7.516663059847e+02 -3.826217378887e+03 1.286918091128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.85539979e+00 -2.30495552e+00 -8.21653340e-01 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 6 6 1 1 1 1 1 1 1 1 -0.051610625 0.000029048 0.086128781 -0.023998409 0.043111835 -0.086824002 -0.011696540 0.009632690 -0.008119547 -0.078769136 -0.031938325 -0.017779423 0.061236275 0.042251359 0.017462418 0.070160439 -0.037933808 0.001286487 0.011250602 0.001287189 0.007932078 0.007085179 -0.014346046 -0.002533243 0.012305062 -0.012013814 0.006198311 0.002687080 -0.007551414 -0.001482602 0.003453839 0.007900688 0.000768866 -0.001504615 0.002246766 0.000364269 0.020940502 0.004555333 0.003925878 0.008705497 0.011000064 0.003522198 -0.012636809 -0.009599532 -0.003573111 -0.006080854 -0.012162809 -0.003516025 -0.001036803 -0.003746622 -0.000722889 -0.006860298 0.001630448 -0.003992678 -0.004036654 0.006647403 -0.001242027 0.002192065 0.001121538 0.002355375 -0.000962562 -0.000473918 -0.000066210 0.000121199 -0.001176379 0.000046241 0.000613119 -0.001673399 -0.000239980 -0.001557552 0.001201706 0.000100837 0.086824002 0.024250166 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -754.181184566787 -754.181691688968 -0.000507122181 -754.181620308178 0.000071380790 -754.181698809721 -0.000078501543 -754.181700216186 -0.000001406465 -754.181664055368 0.000036160819 -754.181663865688 0.000000189680 -754.181664279850 -0.000000414162 -754.181664230906 0.000000048944 -754.181664329514 -0.000000098608 -754.181664346224 -0.000000016710 -754.181664346569 -0.000000000345 -754.181664346673 -0.000000000104 -754.181664346660 0.000000000013 -754.181664347 14 7.508646112902e+02 -3.806113217212e+03 1.277548521188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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 V V V V V V V V V 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2.884002 2.757007 2.658837 2.920533 2.776445 2.829950 2.970910 2.730904 3.747801 3.807986 3.270621 4.029826 4.049280 4.984100 5.302348 57.412887 57.409541 57.407999 57.395527 57.388864 57.408013 57.401811 57.402759 57.395543 57.381703 80.067460 80.090923 80.070346 80.043730 105.850448 105.839840 7.508646112902D+02 PT2369.600S 2018-01-27T01:01:01.000+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 C C H H H H H H H H -0.139360 -0.140340 -0.167318 -0.031350 -0.029935 0.017969 -0.428140 -0.428619 0.297718 0.264718 -0.174198 -0.478451 -0.355892 0.338185 -0.230057 -0.338942 0.248428 0.249343 0.253867 0.248916 0.261309 0.254322 0.244970 0.262857 0.00000 -14.04041 -9.99398 -9.98690 -9.97959 -9.97788 -9.97650 -9.96328 -9.95288 -9.95280 -9.94972 -9.94902 -1.11037 -0.95554 -0.95311 -0.94292 -0.83155 -0.79082 -0.75018 -0.74314 -0.68389 -0.65730 -0.62163 -0.60280 -0.60075 -0.54800 -0.52288 -0.50828 -0.49972 -0.48608 -0.47275 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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|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|V|V|V|V|V|V|V|V|V|V -18.80278 -18.80032 -14.21077 -14.06554 -14.04769 -14.04041 -9.99398 -9.98690 -9.97959 -9.97788 -9.97650 -9.96328 -9.95288 -9.95280 -9.94972 -9.94902 -1.11037 -0.95554 -0.95311 -0.94292 -0.83155 -0.79082 -0.75018 -0.74314 -0.68389 -0.65730 -0.62163 -0.60280 -0.60075 -0.54800 -0.52288 -0.50828 -0.49972 -0.48608 -0.47275 -0.46661 -0.44770 -0.44611 -0.43027 -0.41245 -0.40617 -0.38055 -0.37687 -0.37026 -0.35406 -0.34780 -0.34349 -0.32892 -0.27650 -0.27313 -0.27123 -0.26289 -0.25051 -0.23415 -0.21932 -0.19122 -0.13533 -0.11219 -0.08635 -0.04834 -0.00210 0.01350 0.03384 0.04874 0.06041 0.06523 0.09237 0.09425 0.10264 0.11310 0.12000 0.12572 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173 174 175 176 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13279 0.85880 0.99349 0.92995 1.06352 1.18246 1.03212 0.28792 0.38994 0.32451 1.13280 0.85875 0.99786 0.92740 1.35354 0.94127 0.97829 0.43675 0.23582 0.29112 1.15940 0.83075 0.83960 0.79772 0.91509 1.02508 1.07579 -0.00295 0.22165 0.29830 1.16008 0.82984 0.91562 0.82466 1.04184 0.93805 0.83766 0.16244 0.10492 0.23895 1.16010 0.82992 0.91994 0.80131 0.86610 1.13167 0.81698 -0.03816 0.28353 0.26923 1.15966 0.83052 0.89279 0.65569 0.98629 0.96662 0.95647 0.16372 0.16608 0.20665 1.17430 0.81430 0.75077 0.62021 0.82777 0.90977 0.90445 0.11094 0.13478 0.17554 1.17432 0.81430 0.75125 0.62089 0.85839 0.90952 0.86769 0.15222 0.13225 0.14040 1.17438 0.81394 0.76885 0.33005 0.86011 0.92281 0.79640 -0.07223 -0.05675 0.18350 1.17430 0.81383 0.75177 0.45060 0.90419 0.91779 0.80160 -0.15233 -0.16532 0.21329 1.17435 0.81371 0.76137 0.45367 0.91497 0.87546 0.79908 0.09255 0.06241 0.20690 1.17434 0.81407 0.75924 0.53941 0.90132 0.89741 0.81161 0.12572 0.18701 0.24039 1.17437 0.81400 0.75406 0.56160 0.94850 0.90933 0.75697 0.12510 0.08292 0.22773 1.17437 0.81385 0.76749 0.36052 0.81925 0.91355 0.84005 -0.10005 -0.13701 0.18803 1.17440 0.81412 0.75538 0.54016 0.90774 0.94395 0.75671 -0.04563 0.14975 0.23393 1.17439 0.81404 0.75665 0.56878 0.95395 0.90589 0.75381 0.14906 0.05232 0.21889 0.51260 0.23336 0.51049 0.23721 0.51059 0.23549 0.51331 0.23243 0.51196 0.23117 0.51457 0.23470 0.51367 0.24234 0.50841 0.21625 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 C C H H H H H H H H -0.195493 -0.153602 -0.160430 -0.054054 -0.040612 0.015502 -0.422835 -0.421228 0.278944 0.290299 -0.154467 -0.450529 -0.354590 0.359942 -0.230515 -0.347794 0.254038 0.252295 0.253923 0.254265 0.256872 0.250735 0.243993 0.275340 0.00000 3.37209809e+00 -2.45502115e+00 -7.96573658e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.5710 -6.2400 -2.0247 10.7935 -87.3369 -93.9419 -94.6037 9.8121 -0.2768 1.9466 4.6239 -1.9810 -2.6429 9.8121 -0.2768 1.9466 139.8724 -67.1993 -24.2743 9.0021 -21.9621 -16.5009 -3.9977 -2.5736 -19.3649 -3.6978 -3431.5638 -1111.6306 -249.0248 113.0575 -13.6020 62.7498 -103.5140 -87.9958 -98.8085 -708.2550 -625.9523 -244.5580 13.2457 -25.9961 17.9337 0 -754.1816643 7.85E-9 1.769E-4 3.4377497,-1.4728525,-1.9648973,7.2950449,-0.2058084,1.447223 C01 [X(C10H8N4O2)] 3.3720981 -2.4550211 -0.7965737 @ 0.000010476 0.000002107 -0.000012940 -0.000036776 -0.000081730 0.000025814 0.000142571 -0.000173762 0.000484928 -0.000351693 -0.000525808 -0.000091002 0.000651539 0.000095398 0.000097603 0.000039523 0.000011010 -0.000044160 0.000056406 0.000050946 -0.000105716 -0.000033966 0.000033174 -0.000159142 -0.000289573 -0.000164572 -0.000303124 0.000171302 0.000150797 0.000098827 0.000117671 0.000497444 -0.000012838 -0.000322951 0.000352705 0.000072379 -0.000142196 -0.000185516 -0.000043048 -0.000323026 -0.000184532 -0.000064285 0.000215024 -0.000034661 -0.000014043 -0.000002426 0.000194297 0.000078041 0.000008113 0.000027259 -0.000012047 0.000021184 0.000004886 0.000012887 0.000013296 -0.000024156 -0.000001178 0.000010724 0.000001795 -0.000012615 0.000045574 -0.000041266 -0.000005365 0.000011218 0.000012393 0.000000800 -0.000022497 -0.000004637 0.000019225 0.000010482 -0.000013570 -0.000009002 208.1325999999999 AuxInfo=1/0/N:15,13,16,7,8,12,10,14,9,11,5,4,3,6,1,2/E:(4,5)(15,16)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:24O1O1NN2N2NCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s2;s3;s3s7;s3;s9;s4s10;s5s9;s10;s6s11;s13;s14s15;s7;s7;s8;s8;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000248741 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H8N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.1325999999999 0 1 AuxInfo=1/0/N:15,13,16,7,8,12,10,14,9,11,5,4,3,6,1,2/E:(4,5)(15,16)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:24O1O1NN2N2NCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s2;s3;s3s7;s3;s9;s4s10;s5s9;s10;s6s11;s13;s14s15;s7;s7;s8;s8;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26473.inp" -scrdir="/scratch/" chk=000248741-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 000248741 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 12 12 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 12.0000000 12.0000000 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 0 0 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| 0.000663 0.000176 0.029332 0.008994 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.950048e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1023.5184036944 176 416 176 56 56 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 0 208.1325999999999 AuxInfo=1/0/N:15,13,16,7,8,12,10,14,9,11,5,4,3,6,1,2/E:(4,5)(15,16)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:24O1O1NN2N2NCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s2;s3;s3s7;s3;s9;s4s10;s5s9;s10;s6s11;s13;s14s15;s7;s7;s8;s8;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286175 0.000000 7.177809 6.637081 0.000000 3.864338 2.926958 4.257043 0.000000 5.189810 4.175798 3.735677 1.350770 0.000000 1.292953 1.282847 6.259228 2.858335 4.208811 0.000000 8.481672 7.683191 1.481699 5.261707 4.483752 7.475331 0.000000 8.024428 7.373772 1.489896 5.347838 4.934778 7.053994 1.533790 0.000000 5.945007 5.310444 1.394057 2.865041 2.471800 4.981516 2.564956 2.594657 0.000000 4.744458 4.359567 2.475287 2.515275 2.850364 3.834311 3.805430 3.320600 1.444545 0.000000 3.537869 3.009445 3.746383 1.400778 2.360194 2.535868 4.966892 4.668061 2.446852 1.444761 0.000000 6.054813 5.168394 2.448519 2.372659 1.382576 5.058469 3.120351 3.688984 1.411840 2.434342 2.712575 0.000000 5.027612 5.031537 2.971904 3.798070 4.274852 4.306659 4.323636 3.363358 2.538904 1.429563 2.490886 3.778551 0.000000 2.368220 2.375823 4.932048 2.435335 3.662604 1.485669 6.216665 5.677874 3.754614 2.460270 1.435215 4.147609 2.822693 0.000000 4.277064 4.673570 4.367345 4.256083 5.072362 3.778794 5.710828 4.682386 3.800238 2.451869 2.859770 4.879960 1.397612 2.436209 0.000000 2.894247 3.456531 5.192199 3.725161 4.830973 2.460987 6.539571 5.705925 4.285306 2.842882 2.475632 5.035656 2.452000 1.393812 1.426199 0.000000 9.303165 8.625830 2.192476 6.069583 5.197807 8.359268 1.094045 2.281298 3.380304 4.648545 5.826258 3.820435 5.098181 7.088442 6.492953 7.381400 0.000000 8.590355 7.514682 2.217804 5.145346 4.258803 7.491490 1.097762 2.258697 2.829934 4.109088 5.058586 3.001936 4.839825 6.359673 6.179851 6.846311 1.853432 0.000000 7.824148 6.977899 2.223986 5.285870 5.013370 6.776288 2.258659 1.097341 2.870224 3.336050 4.558066 3.923877 3.341637 5.456866 4.521759 5.469200 3.174421 2.540774 0.000000 8.582744 8.151738 2.201166 6.195458 5.851946 7.708896 2.282172 1.094613 3.417768 3.963863 5.387608 4.602879 3.661052 6.269752 4.891992 6.088823 2.613630 3.174991 1.855001 0.000000 7.084809 6.128360 2.721684 3.318061 2.086406 6.097211 2.905550 3.898807 2.189932 3.446493 3.803398 1.094112 4.708291 5.237686 5.892920 6.120586 3.406074 2.631602 4.254095 4.807568 0.000000 6.095475 6.103454 2.670413 4.691863 4.945788 5.400311 3.910207 2.744133 2.789727 2.186886 3.478811 4.177326 1.093784 3.916417 2.164487 3.444346 4.572565 4.602065 2.881740 2.771047 4.943646 0.000000 4.969109 5.569327 5.043927 5.348981 6.147475 4.640400 6.337008 5.145693 4.698680 3.446404 3.953787 5.873767 2.165929 3.421522 1.094234 2.180705 7.057529 6.895085 4.984555 5.146402 6.847891 2.498055 0.000000 2.679265 3.673525 6.268926 4.586438 5.782979 2.643845 7.615184 6.723823 5.378644 3.936661 3.458964 6.091769 3.445198 2.155007 2.198559 1.093847 8.454090 7.921625 6.443887 7.047954 7.181629 4.351578 2.522593 0.000000 C10H8N4O2 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 0 208.1325999999999 AuxInfo=1/0/N:15,13,16,7,8,12,10,14,9,11,5,4,3,6,1,2/E:(4,5)(15,16)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:24O1O1NN2N2NCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s2;s3;s3s7;s3;s9;s4s10;s5s9;s10;s6s11;s13;s14s15;s7;s7;s8;s8;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1370226 0.3556090 0.2842250 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= 6328 NPrTT= 33256 LenC2= 5774 LenP2D= 19879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.03D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -753.882156584934 -753.982181220429 -0.100024635495 -754.143320061509 -0.161138841080 -754.129781718036 0.013538343473 -754.131788931356 -0.002007213320 -754.171732528998 -0.039943597642 -754.180494342171 -0.008761813173 -754.181568398441 -0.001074056270 -754.181611106229 -0.000042707789 -754.181621270378 -0.000010164149 -754.181671447394 -0.000050177016 -754.181671047999 0.000000399395 -754.181671507068 -0.000000459069 -754.181670993452 0.000000513616 -754.181671788425 -0.000000794973 -754.181671821148 -0.000000032722 -754.181671822560 -0.000000001412 -754.181671822653 -0.000000000093 -754.181671822673 -0.000000000020 -754.181671822658 0.000000000014 -754.181671823 20 7.508645657970e+02 -3.806113176381e+03 1.277548535066e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093507. 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= 15576 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= 8.96D-15 1.33D-09 XBig12= 7.58D+02 1.72D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.96D-15 1.33D-09 XBig12= 4.05D+02 3.46D+00. 72 vectors produced by pass 2 Test12= 8.96D-15 1.33D-09 XBig12= 1.25D+00 1.91D-01. 72 vectors produced by pass 3 Test12= 8.96D-15 1.33D-09 XBig12= 1.19D-03 2.82D-03. 64 vectors produced by pass 4 Test12= 8.96D-15 1.33D-09 XBig12= 3.14D-07 4.46D-05. 15 vectors produced by pass 5 Test12= 8.96D-15 1.33D-09 XBig12= 2.87D-11 3.54D-07. 3 vectors produced by pass 6 Test12= 8.96D-15 1.33D-09 XBig12= 2.41D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 370 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.195 -4.618 161.277 1.132 -2.710 74.945 464.314 4.115 402.463 6.576 -35.257 164.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1231.200S 2018-01-27T01:06:25.000+01:00 -18.80278 -18.80032 -14.21077 -14.06554 -14.04768 -14.04040 -9.99398 -9.98689 -9.97958 -9.97788 -9.97650 -9.96328 -9.95288 -9.95281 -9.94972 -9.94902 -1.11037 -0.95554 -0.95311 -0.94292 -0.83155 -0.79082 -0.75018 -0.74314 -0.68389 -0.65730 -0.62163 -0.60279 -0.60075 -0.54800 -0.52288 -0.50828 -0.49972 -0.48608 -0.47275 -0.46661 -0.44770 -0.44611 -0.43027 -0.41245 -0.40617 -0.38055 -0.37687 -0.37026 -0.35406 -0.34780 -0.34348 -0.32892 -0.27650 -0.27313 -0.27123 -0.26289 -0.25051 -0.23415 -0.21932 -0.19122 -0.13534 -0.11219 -0.08636 -0.04834 -0.00210 0.01349 0.03385 0.04874 0.06041 0.06523 0.09237 0.09425 0.10264 0.11310 0.12000 0.12572 0.13896 0.15367 0.16243 0.17861 0.18879 0.19877 0.20381 0.21330 0.21905 0.22177 0.22700 0.23675 0.24309 0.25089 0.26071 0.26811 0.27936 0.28919 0.29870 0.30504 0.31821 0.32686 0.33189 0.34058 0.34222 0.34927 0.35664 0.36228 0.36516 0.37326 0.37905 0.40317 0.41196 0.42990 0.43399 0.43772 0.45093 0.46756 0.48586 0.49525 0.51554 0.51893 0.52222 0.53959 0.55110 0.57656 0.58398 0.59263 0.60346 0.62369 0.63039 0.64310 0.65746 0.68273 0.72454 0.73082 0.73772 0.76295 0.78338 0.79286 0.81856 0.81954 0.83279 0.85493 0.86577 0.88468 0.91301 0.93874 0.95193 0.97750 1.00358 1.02333 1.05337 1.05754 1.11905 1.14228 1.14973 1.16817 1.20198 1.21553 1.25421 1.31926 1.35181 1.42322 1.43611 1.50692 1.58576 1.71340 22.22501 22.43388 22.48028 22.53339 22.54048 22.58621 22.61099 22.66760 22.68879 22.74458 31.32376 31.43327 31.49421 31.55149 41.45916 41.53567 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 C C H H H H H H H H -0.195501 -0.153604 -0.160448 -0.054040 -0.040612 0.015492 -0.422897 -0.421198 0.279090 0.290269 -0.154413 -0.450557 -0.354603 0.359985 -0.230616 -0.347898 0.254066 0.252297 0.253918 0.254267 0.256870 0.250731 0.244028 0.275375 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 15 16 O O N N N N C C C C C C C C C C -0.195501 -0.153604 -0.160448 -0.054040 -0.040612 0.015492 0.083466 0.086986 0.279090 0.290269 -0.154413 -0.193688 -0.103872 0.359985 0.013412 -0.072524 0.00000 3.41568809e+00 2.48032295e+00 4.62456243e-01 2.20194721e+02 -4.61816424e+00 1.61277258e+02 1.13162379e+00 -2.70961130e+00 7.49445728e+01 -6.4087 -4.6727 -0.0006 -0.0003 0.0004 4.2084 43.4942 52.5869 87.5031 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 43.4902 52.5685 87.4934 119.9697 137.9302 169.2810 185.3564 191.2158 258.0531 315.3231 330.7705 379.8716 424.6484 461.1236 467.0728 540.4613 557.2841 570.3596 598.0081 650.7041 696.1396 711.1525 763.0196 775.3663 792.7977 810.5652 827.5542 846.2759 874.3334 891.6483 921.2781 927.0971 986.7730 998.0552 1056.4944 1074.8415 1088.7401 1098.0695 1114.8634 1121.8243 1141.2921 1149.3760 1169.5133 1195.5078 1221.4894 1237.1194 1256.3325 1359.5617 1377.8244 1386.4499 1408.2698 1436.2947 1459.8402 1478.0931 1499.0619 1506.6579 1552.5430 1615.4786 3070.2272 3077.4177 3151.6282 3159.6857 3168.9170 3177.8790 3181.2389 3193.8458 10.6546 7.1779 2.9312 5.0149 4.9271 4.4480 5.6513 4.7329 5.4752 6.0467 6.0853 6.2774 6.4389 5.8225 4.9061 7.9992 6.1411 6.6884 4.8073 6.7852 7.3187 7.5528 1.9782 6.4679 4.8926 1.0815 2.5592 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