Gaussian 09 GINC-KIMIK2020 CBGUSER 000255510 EM64L-G09RevD.01 13-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 212.16259999999988 0 1 AuxInfo=1/0/N:10,16,14,15,12,13,5,8,17,6,7,4,9,11,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:29O1NN1C3CC3C3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s4;s8;s6;s1s2s9;s7;s7;s12;s13;s14s15;s3s9;s5;s5;s8;s2;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24181.inp" -scrdir="/scratch/" chk=000255510.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 000255510 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R27 R28 R29 R30 1 2 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 11 6 11 21 17 5 6 8 7 18 19 10 12 13 9 20 11 17 22 23 24 14 25 15 26 16 27 16 28 29 1.2122 1.3877 1.453 1.027 1.1569 1.5025 1.392 1.4199 1.5087 1.1142 1.1121 1.4889 1.4031 1.4032 1.3775 1.0964 1.4568 1.423 1.1079 1.1029 1.0985 1.3979 1.0877 1.3969 1.0891 1.398 1.0891 1.3989 1.0895 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 A46 A47 A48 6 6 11 5 5 6 4 4 4 7 7 18 2 2 4 5 5 12 4 4 9 8 8 11 6 6 6 22 22 23 1 1 2 7 7 14 7 7 15 12 12 16 13 13 16 14 14 15 2 2 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 21 21 6 8 8 7 18 19 18 19 19 4 10 10 12 13 13 9 20 20 11 17 17 22 23 24 23 24 24 2 9 9 14 25 25 15 26 26 16 27 27 16 28 28 15 29 29 124.0316 119.8582 116.1093 121.2769 119.397 119.3254 113.0205 110.4726 109.503 108.2971 110.8604 104.3308 119.4761 117.0804 123.4433 119.8872 120.5218 119.5823 121.7204 118.6496 119.63 121.5197 121.0203 117.46 110.7606 111.1752 114.5527 106.2604 106.6292 107.0088 115.6491 130.4257 113.9253 120.0663 120.3192 119.6121 120.1082 119.937 119.9548 120.25 119.8098 119.94 120.2346 119.8175 119.9478 119.7582 120.145 120.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 3 3 17 17 9 9 1 1 -1 -2 180.8903 estimate D2E/DX2|estimate D2E/DX2 180.0065 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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 11 11 21 21 6 6 21 21 6 6 6 8 8 8 5 5 8 8 5 5 6 6 4 4 18 18 19 19 2 2 2 4 4 4 5 5 13 13 5 5 12 12 4 4 20 20 8 8 17 17 7 7 25 25 7 7 26 26 12 12 27 27 13 13 28 28 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 11 11 11 11 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 10 4 10 1 9 1 9 7 18 19 7 18 19 2 10 2 10 9 20 9 20 12 13 12 13 12 13 22 23 24 22 23 24 14 25 14 25 15 26 15 26 11 17 11 17 1 2 1 2 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 29 -0.2725 179.8741 -179.9256 0.221 179.9918 0.0072 -0.3432 179.6722 -69.624 168.8601 54.497 110.0741 -11.4419 -125.805 -179.8429 0.0007 0.4588 -179.6976 179.8982 -0.1278 -0.3978 179.5763 133.9811 -47.0979 -103.2838 75.6373 10.6069 -170.472 -126.2357 115.8613 -5.5952 53.9172 -63.9857 174.5577 178.9696 -0.462 0.0384 -179.3933 -179.0633 1.0272 -0.139 179.9515 0.1293 -179.9345 -179.8444 0.0917 -179.9176 0.0642 0.1441 -179.8741 0.1154 -179.7444 179.5511 -0.3087 0.0864 179.9662 179.9959 -0.1243 -0.1683 -179.9766 179.6913 -0.117 0.0673 179.8757 -179.8123 -0.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7261 LenP2D= 24457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.50D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00745 0.00910 0.01246 0.01455 0.01496 0.01497 0.01603 0.01827 0.01922 0.02041 0.02073 0.02085 0.02094 0.02105 0.02112 0.02115 0.02117 0.02125 0.02177 0.04004 0.04706 0.05289 0.06400 0.07173 0.07401 0.07530 0.10371 0.13587 0.15053 0.15988 0.16000 0.16000 0.16000 0.16000 0.16004 0.16012 0.16021 0.16088 0.21533 0.21924 0.22000 0.22104 0.23202 0.23667 0.23922 0.24542 0.25087 0.25143 0.25365 0.26289 0.31325 0.32039 0.32193 0.32544 0.32841 0.33336 0.33436 0.33844 0.34142 0.34490 0.34874 0.34920 0.34959 0.35031 0.35126 0.36943 0.41317 0.41652 0.41706 0.41974 0.43382 0.44914 0.45133 0.45677 0.45845 0.46272 0.46840 0.51101 0.86611 1.28491 RFO step: Lambda=-3.92478040D-07. 1 2 0.00056870 0.00000040 0.00000033 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 R25 R26 R27 R28 R29 R30 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 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.39089 2.60963 2.71086 1.93969 2.26113 2.87703 2.65598 2.69817 2.89955 2.09370 2.09359 2.85329 2.67935 2.68102 2.65102 2.07193 2.77488 2.70588 2.08595 2.09009 2.08508 2.67180 2.07443 2.66972 2.07198 2.67139 2.07079 2.67308 2.07084 2.07023 2.22363 2.08344 1.97612 2.12037 2.11060 2.05220 2.00826 1.88476 1.92763 1.89625 1.89546 1.84419 2.07396 2.04718 2.16201 2.09986 2.11265 2.07021 2.14894 2.06911 2.06513 2.10496 2.11288 2.06534 1.93158 1.93271 1.95411 1.86686 1.89212 1.88348 2.08910 2.23142 1.96267 2.10938 2.08561 2.08818 2.10627 2.08839 2.08852 2.09583 2.09195 2.09541 2.09909 2.09018 2.09391 2.08558 2.09888 2.09872 3.15797 3.13928 0.00274 -3.12963 -3.14156 0.00925 -3.13968 0.00063 0.00448 -3.13839 -1.22287 2.93917 0.93050 1.91370 -0.20744 -2.21611 3.13120 -0.02027 -0.00554 3.12618 -3.13138 0.01124 0.00539 -3.13518 2.44643 -0.72851 -1.72185 1.38639 0.27606 -2.89888 -2.19629 2.01969 -0.08318 0.95504 -1.11216 3.06814 3.10578 -0.03151 -0.00326 -3.14056 -3.10564 0.03953 0.00315 -3.13486 -0.00204 -3.14122 3.13853 -0.00065 3.13921 -0.00099 -0.00474 3.13826 0.00169 -3.14132 3.13898 -0.00403 -0.00149 3.13905 3.13653 -0.00612 0.00004 3.14079 -3.14013 0.00062 -0.00014 -3.14089 -3.14068 0.00175 -0.00014 -0.00007 0.00005 0.00003 0.00024 -0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00004 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 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-0.00010 -0.00003 -0.00015 0.00005 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00005 0.00000 -0.00010 -0.00008 -0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00007 0.00006 0.00001 0.00004 -0.00006 0.00002 -0.00004 -0.00001 0.00004 -0.00005 0.00012 -0.00006 -0.00001 -0.00001 0.00002 0.00007 -0.00008 0.00001 0.00000 -0.00001 0.00001 -0.00009 -0.00005 0.00013 -0.00003 -0.00004 0.00005 0.00004 -0.00001 0.00000 -0.00003 -0.00012 0.00014 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00024 0.00231 -0.00043 -0.00024 -0.00017 0.00001 -0.00120 0.00110 -0.00144 0.00086 -0.00024 -0.00013 -0.00007 0.00008 0.00019 0.00025 0.00004 -0.00016 -0.00027 -0.00047 -0.00012 0.00005 0.00019 0.00036 -0.00093 -0.00100 -0.00101 -0.00108 -0.00105 -0.00112 -0.00036 -0.00035 -0.00036 -0.00016 -0.00016 -0.00016 -0.00003 0.00002 0.00005 0.00009 0.00002 -0.00001 -0.00005 -0.00008 0.00056 0.00039 0.00039 0.00022 0.00142 -0.00111 0.00158 -0.00094 0.00000 -0.00002 -0.00005 -0.00006 0.00002 0.00002 0.00005 0.00005 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00019 -0.00010 0.00024 0.00006 0.00026 -0.00010 0.00002 0.00000 -0.00004 0.00001 0.00000 0.00006 -0.00001 -0.00002 -0.00009 0.00000 0.00020 0.00015 0.00003 -0.00001 0.00002 -0.00007 0.00004 0.00002 0.00002 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00012 -0.00011 -0.00001 -0.00007 0.00010 -0.00004 0.00005 0.00001 -0.00007 0.00012 -0.00021 0.00012 0.00003 0.00002 -0.00004 -0.00012 0.00014 -0.00002 0.00000 0.00003 -0.00003 0.00016 0.00009 -0.00025 0.00006 0.00005 -0.00009 -0.00005 0.00002 0.00001 0.00004 0.00023 -0.00027 0.00001 -0.00005 0.00004 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00003 0.00003 0.00010 0.00028 0.00003 -0.00030 0.00006 -0.00026 -0.00040 -0.00006 -0.00044 -0.00009 0.00018 -0.00001 -0.00012 0.00007 -0.00013 -0.00024 -0.00006 0.00029 0.00006 0.00041 0.00000 0.00015 -0.00011 0.00003 0.00158 0.00173 0.00171 0.00186 0.00181 0.00195 0.00071 0.00071 0.00072 0.00036 0.00036 0.00037 0.00001 -0.00002 -0.00014 -0.00017 0.00000 0.00002 0.00014 0.00016 0.00008 0.00020 -0.00006 0.00005 0.00038 0.00000 0.00027 -0.00011 0.00006 0.00005 0.00008 0.00008 -0.00006 -0.00004 -0.00008 -0.00007 0.00003 0.00000 0.00003 0.00001 -0.00003 0.00000 -0.00004 -0.00002 -0.00010 -0.00005 0.00014 0.00003 0.00012 -0.00005 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00004 0.00000 0.00009 0.00007 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00006 -0.00009 0.00006 0.00001 0.00001 -0.00002 -0.00005 0.00006 0.00000 0.00000 0.00002 -0.00002 0.00007 0.00004 -0.00011 0.00003 0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00012 -0.00013 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00014 0.00258 -0.00040 -0.00054 -0.00011 -0.00025 -0.00160 0.00104 -0.00187 0.00077 -0.00005 -0.00014 -0.00019 0.00015 0.00006 0.00001 -0.00002 0.00013 -0.00021 -0.00007 -0.00012 0.00020 0.00008 0.00039 0.00065 0.00073 0.00070 0.00078 0.00076 0.00083 0.00035 0.00035 0.00036 0.00020 0.00020 0.00022 -0.00002 0.00000 -0.00009 -0.00008 0.00001 0.00001 0.00009 0.00008 0.00064 0.00059 0.00033 0.00027 0.00180 -0.00111 0.00185 -0.00105 0.00005 0.00003 0.00004 0.00001 -0.00004 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 2.39079 2.60957 2.71101 1.93972 2.26125 2.87698 2.65600 2.69817 2.89953 2.09371 2.09359 2.85331 2.67935 2.68102 2.65098 2.07193 2.77497 2.70595 2.08596 2.09009 2.08509 2.67177 2.07445 2.66972 2.07199 2.67140 2.07079 2.67307 2.07084 2.07024 2.22368 2.08339 1.97612 2.12034 2.11065 2.05219 2.00827 1.88476 1.92760 1.89632 1.89537 1.84425 2.07397 2.04718 2.16199 2.09981 2.11271 2.07020 2.14894 2.06913 2.06511 2.10503 2.11292 2.06523 1.93161 1.93272 1.95408 1.86684 1.89213 1.88348 2.08911 2.23154 1.96254 2.10938 2.08559 2.08820 2.10628 2.08840 2.08850 2.09583 2.09195 2.09541 2.09908 2.09017 2.09393 2.08559 2.09887 2.09873 3.15783 3.14186 0.00234 -3.13017 3.14151 0.00900 -3.14128 0.00168 0.00261 -3.13762 -1.22293 2.93903 0.93031 1.91385 -0.20738 -2.21610 3.13118 -0.02014 -0.00576 3.12611 -3.13149 0.01144 0.00547 -3.13479 2.44708 -0.72779 -1.72115 1.38716 0.27682 -2.89805 -2.19594 2.02005 -0.08282 0.95524 -1.11196 3.06836 3.10576 -0.03152 -0.00335 -3.14063 -3.10563 0.03954 0.00324 -3.13478 -0.00139 -3.14063 3.13886 -0.00037 3.14100 -0.00209 -0.00288 3.13721 0.00175 -3.14129 3.13902 -0.00402 -0.00153 3.13903 3.13649 -0.00614 0.00003 3.14077 -3.14011 0.00062 -0.00014 -3.14087 -3.14070 0.00176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000033 0.002033 0.000569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.427302e-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 R25 R26 R27 R28 R29 R30 1 2 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 11 6 11 21 17 5 6 8 7 18 19 10 12 13 9 20 11 17 22 23 24 14 25 15 26 16 27 16 28 29 1.2652 1.381 1.4345 1.0264 1.1965 1.5225 1.4055 1.4278 1.5344 1.1079 1.1079 1.5099 1.4179 1.4187 1.4029 1.0964 1.4684 1.4319 1.1038 1.106 1.1034 1.4139 1.0977 1.4128 1.0964 1.4136 1.0958 1.4145 1.0958 1.0955 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 A41 A42 A43 A44 A45 A46 A47 A48 6 6 11 5 5 6 4 4 4 7 7 18 2 2 4 5 5 12 4 4 9 8 8 11 6 6 6 22 22 23 1 1 2 7 7 14 7 7 15 12 12 16 13 13 16 14 14 15 2 2 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 21 21 6 8 8 7 18 19 18 19 19 4 10 10 12 13 13 9 20 20 11 17 17 22 23 24 23 24 24 2 9 9 14 25 25 15 26 26 16 27 27 16 28 28 15 29 29 127.4044 119.3722 113.2232 121.4883 120.9288 117.5823 115.0646 107.989 110.4452 108.6473 108.6019 105.6644 118.8292 117.2945 123.874 120.3131 121.0459 118.6142 123.1253 118.5513 118.3233 120.6053 121.0592 118.3354 110.6712 110.736 111.9625 106.963 108.4106 107.9154 119.6964 127.8508 112.4527 120.8586 119.4969 119.6441 120.6806 119.6558 119.6633 120.082 119.86 120.058 120.2692 119.7583 119.9724 119.4952 120.2572 120.2476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 3 17 9 1 -1 180.9384 -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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 11 11 21 21 6 6 21 21 6 6 6 8 8 8 5 5 8 8 5 5 6 6 4 4 18 18 19 19 2 2 2 4 4 4 5 5 13 13 5 5 12 12 4 4 20 20 8 8 17 17 7 7 25 25 7 7 26 26 12 12 27 27 13 13 28 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 11 11 11 11 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 10 4 10 1 9 1 9 7 18 19 7 18 19 2 10 2 10 9 20 9 20 12 13 12 13 12 13 22 23 24 22 23 24 14 25 14 25 15 26 15 26 11 17 11 17 1 2 1 2 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 0.157 -179.3144 180.0016 0.5302 -179.8906 0.0363 0.2567 -179.8163 -70.0655 168.4019 53.3137 109.6471 -11.8855 -126.9737 179.4043 -1.1615 -0.3176 179.1166 -179.4146 0.6441 0.3089 -179.6324 140.1702 -41.7408 -98.6549 79.4341 15.8171 -166.0939 -125.8383 115.7199 -4.766 54.7195 -63.7223 175.7917 177.9483 -1.8056 -0.1867 -179.9406 -177.94 2.2647 0.1808 -179.6145 -0.1166 -179.9784 179.8248 -0.037 179.8632 -0.0565 -0.2713 179.809 0.097 -179.9844 179.8506 -0.2309 -0.0855 179.8544 179.7097 -0.3504 0.0022 179.9541 -179.9162 0.0357 -0.0078 -179.9597 -179.9475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:10,16,14,15,12,13,5,8,17,6,7,4,9,11,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:29O1NN1C3CC3C3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s4;s8;s6;s1s2s9;s7;s7;s12;s13;s14s15;s3s9;s5;s5;s8;s2;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259530 0.000000 3.706098 4.857672 0.000000 4.089196 2.400897 4.854921 0.000000 5.591628 3.789674 5.977738 1.502535 0.000000 3.551921 1.387655 5.405992 1.392027 2.523317 0.000000 6.332361 4.449804 6.861597 2.511358 1.508739 3.181011 0.000000 3.629953 2.770444 3.488940 1.419908 2.523529 2.426929 3.524083 0.000000 2.425224 2.439319 2.579758 2.443425 3.802422 2.826249 4.710855 1.377484 0.000000 4.708085 2.454267 6.893100 2.537498 2.992932 1.488874 3.264543 3.822082 4.313536 0.000000 1.212180 1.453026 3.505656 2.885820 4.387946 2.508728 5.175957 2.473408 1.456761 3.832296 0.000000 7.471604 5.416666 8.238515 3.680119 2.520841 4.081940 1.403092 4.839475 6.015822 3.655309 6.343821 0.000000 6.239547 4.646769 6.563639 2.997955 2.528924 3.643190 1.403160 3.633929 4.648716 3.967138 5.160572 2.425155 0.000000 8.380353 6.368954 9.191445 4.834749 3.806799 5.125973 2.426547 5.924239 7.033572 4.592219 7.307768 1.397906 2.796168 0.000000 7.304331 5.728328 7.729044 4.338207 3.811506 4.783146 2.426213 4.989663 5.908686 4.841745 6.309002 2.796570 1.396862 2.419227 0.000000 8.308909 6.506279 8.971120 5.103641 4.313762 5.423232 2.805144 5.989881 6.991425 5.113337 7.295524 2.424371 2.424053 1.398001 1.398894 0.000000 2.918834 3.743548 1.156879 3.749134 4.959572 4.249201 5.859242 2.437726 1.422956 5.736224 2.461445 7.217026 5.644467 8.198073 6.856996 8.045653 0.000000 6.080985 4.556838 5.780987 2.161056 1.114208 3.432187 2.138519 2.606279 3.980014 4.078299 4.872828 3.119636 2.925165 4.336408 4.198879 4.773947 4.894634 0.000000 6.048012 4.108452 6.700559 2.147079 1.112052 2.794204 2.169758 3.279535 4.464583 2.878691 4.883382 2.618179 3.445123 4.012246 4.592760 4.821342 5.666337 1.758267 0.000000 4.552022 3.866674 3.472928 2.170521 2.705456 3.411343 3.683330 1.096434 2.143134 4.703462 3.464974 5.007835 3.739044 6.073798 5.080838 6.108033 2.666208 2.321432 3.524265 0.000000 2.435671 1.026976 5.622075 3.331224 4.616728 2.097437 5.151809 3.797298 3.362778 2.613198 2.116454 5.965599 5.354442 6.830644 6.303265 6.982540 4.562642 5.470690 4.813503 4.893588 0.000000 5.443184 3.229474 7.381683 2.832105 2.894437 2.147909 2.637694 4.173250 4.838192 1.107878 4.520657 2.827107 3.281588 3.579340 3.945612 4.075732 6.238278 4.002912 2.913179 4.925394 3.441398 0.000000 5.369507 3.168308 7.383307 2.899157 3.030980 2.149323 3.528244 4.219840 4.838584 1.102945 4.473611 3.688524 4.528902 4.770653 5.443446 5.548824 6.239195 4.047437 2.511033 4.997538 3.343014 1.768664 0.000000 4.678592 2.590134 7.376655 3.466384 4.080634 2.186922 4.257457 4.612382 4.840148 1.098488 4.042071 4.555843 4.808377 5.321844 5.537096 5.769472 6.233113 5.160352 3.955495 5.582361 2.300066 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0.75721 0.36527 0.89221 0.86220 0.84217 -0.09405 -0.09112 -0.02121 1.17441 0.81384 0.75804 0.57533 0.90085 0.88696 0.82155 0.06245 0.20654 0.21376 1.17419 0.81405 0.74783 0.39036 0.91256 0.87281 0.88769 -0.09292 0.02355 0.07232 1.17412 0.81427 0.72151 0.72856 0.93021 0.89821 0.93311 0.20813 0.17285 0.22040 1.17445 0.81387 0.78894 0.22209 0.83795 0.84569 0.84307 0.10930 0.18824 0.15892 1.17435 0.81403 0.75130 0.54028 0.90229 0.87236 0.85937 0.09769 0.22887 0.22007 1.17434 0.81399 0.75130 0.54316 0.92144 0.86351 0.84984 0.16126 0.18006 0.12449 1.17439 0.81411 0.75604 0.51206 0.91484 0.86201 0.84386 0.14640 0.11484 0.08647 1.17439 0.81410 0.75628 0.51737 0.89758 0.86890 0.85395 -0.01010 0.17456 0.17956 1.17439 0.81414 0.75515 0.52626 0.91189 0.85530 0.85471 0.11331 0.08359 0.16117 1.17451 0.81359 0.78069 0.30035 0.87375 0.89144 0.81117 0.19863 0.18586 0.21515 0.50772 0.25210 0.51038 0.27109 0.51319 0.21357 0.48601 0.18304 0.50108 0.21406 0.50549 0.24437 0.51109 0.26020 0.52064 0.23831 0.51918 0.23236 0.51919 0.24758 0.51853 0.24698 0.51884 0.24452 -7.9875 4.8846 -0.2251 9.3653 -132.0375 -95.3927 -96.0099 11.4508 -1.9740 -2.7337 -24.2241 12.4207 11.8035 11.4508 -1.9740 -2.7337 -218.8515 32.5361 25.9012 -36.0960 63.6395 22.3078 -12.7586 -3.7164 27.7135 1.2695 -5366.9436 -1108.1630 -557.4303 368.1636 17.5420 321.6559 -78.3981 129.1793 -61.5388 -1143.0199 -919.6235 -253.2725 -139.4677 101.6642 87.8502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:10,16,14,15,12,13,5,8,17,6,7,4,9,11,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:29O1NN1C3CC3C3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s4;s8;s6;s1s2s9;s7;s7;s12;s13;s14s15;s3s9;s5;s5;s8;s2;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336000 0.000000 3.744254 4.892911 0.000000 4.191996 2.398800 4.935569 0.000000 5.714268 3.808890 6.082057 1.522457 0.000000 3.637777 1.380955 5.474191 1.405486 2.555112 0.000000 6.502075 4.525575 7.004532 2.579041 1.534377 3.268128 0.000000 3.691058 2.733067 3.554378 1.427808 2.567300 2.423299 3.608791 0.000000 2.457011 2.413106 2.628342 2.489143 3.875115 2.846094 4.825981 1.402859 0.000000 4.792798 2.469642 6.980579 2.573092 3.042709 1.509896 3.370152 3.847484 4.352377 0.000000 1.265204 1.434527 3.574715 2.931503 4.453815 2.524201 5.287921 2.494345 1.468403 3.850737 0.000000 7.718146 5.587375 8.397171 3.791250 2.561387 4.257589 1.417853 4.945169 6.168276 3.884956 6.521277 0.000000 6.375873 4.680078 6.733082 3.058077 2.571469 3.687517 1.418735 3.737423 4.767225 4.011374 5.250666 2.439226 0.000000 8.663693 6.577387 9.380379 4.969354 3.866866 5.329210 2.462872 6.057203 7.216174 4.848764 7.519470 1.413856 2.822676 0.000000 7.489217 5.823305 7.921477 4.432351 3.871302 4.883099 2.460507 5.115321 6.058552 4.948945 6.445089 2.818775 1.412753 2.443016 0.000000 8.566399 6.683245 9.174836 5.233018 4.383578 5.595841 2.849680 6.132136 7.173801 5.316106 7.490649 2.449693 2.451817 1.413638 1.414535 0.000000 2.936020 3.735751 1.196540 3.795409 5.032936 4.277923 5.973043 2.468003 1.431891 5.784065 2.490469 7.354828 5.777570 8.366897 7.016850 8.224406 0.000000 6.159913 4.535520 5.846250 2.141795 1.107939 3.431439 2.160778 2.614705 4.014438 4.110479 4.902062 3.125555 2.996255 4.367658 4.273838 4.835041 4.931123 0.000000 6.187060 4.142827 6.820139 2.173396 1.107882 2.831244 2.160145 3.330797 4.548819 2.917862 4.960262 2.627800 3.452432 4.036455 4.614799 4.852409 5.753688 1.765720 0.000000 4.595297 3.829474 3.510406 2.176507 2.755780 3.413566 3.770139 1.096416 2.151663 4.740736 3.478619 5.090430 3.870550 6.182807 5.220961 6.241594 2.674606 2.346572 3.581621 0.000000 2.470974 1.026441 5.641734 3.329185 4.636221 2.085930 5.229765 3.759172 3.324463 2.615344 2.067044 6.157478 5.377557 7.066646 6.395765 7.175723 4.540334 5.452242 4.846870 4.855573 0.000000 5.526017 3.236037 7.482773 2.869545 2.946516 2.162160 2.751467 4.212126 4.887743 1.103837 4.541909 3.083887 3.322796 3.865038 4.056557 4.295436 6.298761 4.051598 2.936087 4.983863 3.434610 0.000000 5.448969 3.178478 7.460420 2.927701 3.081119 2.164635 3.628725 4.239367 4.871494 1.106027 4.487593 3.909719 4.579230 5.011000 5.548253 5.737456 6.278661 4.082666 2.560695 5.029716 3.344730 1.775990 0.000000 4.693262 2.565629 7.406747 3.480335 4.128763 2.177930 4.377152 4.598911 4.822819 1.103376 3.995706 4.829441 4.854612 5.643804 5.663751 6.023341 6.223992 5.185460 4.003120 5.583554 2.259962 1.790309 1.786486 0.000000 8.081625 5.876564 8.827173 4.082048 2.757840 4.499929 2.179002 5.304731 6.552645 3.971528 6.876457 1.097742 3.435404 2.177004 3.916506 3.441638 7.769246 3.284121 2.372034 5.453053 6.412327 3.336806 3.686412 4.925574 0.000000 5.620828 4.232720 5.753717 2.778711 2.776581 3.487656 2.180447 3.078567 3.956697 4.185406 4.542013 3.435111 1.096444 3.919093 2.175149 3.442169 4.846524 3.066681 3.816649 3.208895 5.005314 3.718242 4.866769 4.964482 4.344575 0.000000 9.626236 7.470133 10.431128 5.908181 4.738099 6.196675 3.451989 7.054612 8.229236 5.535387 8.487646 2.177740 3.918473 1.095813 3.438155 2.179673 9.406320 5.220752 4.715752 7.177169 7.895788 4.551235 5.563772 6.270277 2.502402 5.014895 0.000000 7.677836 6.260666 7.995301 5.093308 4.745651 5.506102 3.449754 5.573460 6.356462 5.693063 6.736343 3.914605 2.175677 3.437463 1.095842 2.179586 7.180048 5.081430 5.581432 5.657771 6.805105 4.840651 6.408813 6.304520 5.012340 2.499306 4.346142 0.000000 9.468686 7.634249 10.098932 6.298813 5.479049 6.600436 3.945201 7.167298 8.161500 6.251543 8.440786 3.443785 3.445026 2.181567 2.182272 1.095521 9.178364 5.906907 5.926889 7.265486 8.067845 5.191953 6.695961 6.869140 4.347363 4.346661 2.514520 2.513856 0.000000 0.9612900 0.2443019 0.2218596 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7227 LenP2D= 24222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.91D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -724.137225901708 -724.217264958730 -0.080039057022 -724.282404512494 -0.065139553763 -723.879158236012 0.403246276481 -724.423045802829 -0.543887566816 -724.444031588713 -0.020985785884 -724.447307835826 -0.003276247113 -724.447597557604 -0.000289721778 -724.447627791914 -0.000030234310 -724.447635545609 -0.000007753696 -724.447888755423 -0.000253209813 -724.447888849539 -0.000000094117 -724.447889089081 -0.000000239541 -724.447889306360 -0.000000217279 -724.447889353131 -0.000000046771 -724.447889354935 -0.000000001804 -724.447889355123 -0.000000000188 -724.447889355177 -0.000000000054 -724.447889355191 -0.000000000014 -724.447889355 19 7.215919667125e+02 -3.839627778216e+03 1.316379685603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.14250756e+00 1.92173692e+00 -8.85493031e-02 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.072450400 -0.002539563 0.034540922 -0.016799058 -0.013140257 -0.016756043 0.057195062 -0.065562110 -0.016888314 0.000920669 -0.007399771 -0.008682719 -0.000979570 0.003349414 -0.014260892 0.013235867 0.005459371 0.010612663 0.000389379 0.005167170 -0.006865329 -0.011426652 0.001998862 -0.004923675 0.013681983 -0.004229820 0.004446007 -0.014199586 0.007369579 0.002491310 -0.056498395 0.017710006 -0.016286258 -0.001875241 0.001442506 -0.001528429 0.004789455 -0.003546293 0.000404241 -0.009975379 0.006051009 -0.000581507 0.000998609 -0.008462582 0.006915899 -0.008172671 -0.002110365 0.006417350 -0.050736949 0.058932575 0.015567174 0.003826556 0.001648825 0.003512695 -0.003250695 -0.001592798 0.002446765 0.000847313 0.000448380 0.000207274 0.002458381 -0.003108100 -0.000968343 0.001622750 0.000206793 -0.001613438 -0.000655113 0.000940154 -0.002426627 0.005026589 0.000227558 0.002086729 0.000780606 0.004655284 -0.004339075 0.004056739 -0.002262588 0.000494828 -0.003991140 0.002548634 0.000038948 0.000153214 -0.003292250 0.002810854 -0.003873125 -0.000909622 0.003126991 0.072450400 0.017660547 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -724.461267774613 -724.461347282737 -0.000079508123 -724.461346909880 0.000000372857 -724.461347537522 -0.000000627643 -724.461347737843 -0.000000200320 -724.461347758031 -0.000000020189 -724.461347758682 -0.000000000650 -724.461347758749 -0.000000000068 -724.461347758765 -0.000000000016 -724.461347758777 -0.000000000011 -724.461347759 10 7.207646696082e+02 -3.807060587558e+03 1.300548769978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13253 0.85916 0.97441 0.86035 1.05492 1.22969 1.08957 0.26119 0.42382 0.34967 1.15924 0.83099 0.83511 0.75380 1.00452 1.03210 1.06335 0.10993 0.28362 0.33934 1.16046 0.82961 0.95420 0.76812 0.91107 0.95600 0.83154 0.19210 0.19270 0.22332 1.17428 0.81403 0.74435 0.39071 0.89306 0.87305 0.85460 -0.09906 -0.05817 0.03531 1.17421 0.81412 0.71647 0.75937 0.86021 0.93859 0.89678 0.10661 0.26446 0.16741 1.17445 0.81390 0.76559 0.35048 0.81735 0.89739 0.82108 -0.01849 0.04214 0.10283 1.17443 0.81400 0.75578 0.39335 0.88733 0.84463 0.83989 -0.10468 -0.05491 -0.02413 1.17444 0.81387 0.75782 0.58475 0.89269 0.88137 0.82065 0.06055 0.20548 0.21859 1.17424 0.81408 0.74816 0.41039 0.90154 0.86655 0.87757 -0.09883 0.01881 0.07180 1.17415 0.81429 0.72269 0.72743 0.92927 0.88783 0.93103 0.20664 0.16848 0.21431 1.17450 0.81394 0.78555 0.25499 0.82981 0.83669 0.83287 0.09896 0.20899 0.16733 1.17439 0.81406 0.75068 0.55734 0.90001 0.85623 0.85722 0.08313 0.23032 0.21733 1.17438 0.81402 0.75087 0.56137 0.92326 0.84451 0.84659 0.15872 0.18027 0.12561 1.17442 0.81415 0.75581 0.52413 0.91677 0.84464 0.84064 0.13950 0.12555 0.08616 1.17442 0.81413 0.75632 0.52638 0.89705 0.85117 0.85370 -0.02016 0.18401 0.18266 1.17442 0.81417 0.75523 0.53846 0.91329 0.83822 0.85076 0.10372 0.10414 0.15335 1.17457 0.81367 0.78402 0.32848 0.85795 0.87745 0.79803 0.19211 0.17774 0.21880 0.50971 0.25170 0.51127 0.27185 0.51281 0.21766 0.48695 0.17950 0.50256 0.21487 0.50415 0.24428 0.50969 0.26746 0.51623 0.25217 0.51547 0.24227 0.51578 0.25424 0.51544 0.25330 0.51536 0.25148 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 25 26 27 28 29 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.235297 -0.412011 -0.019121 0.377857 -0.698240 0.233288 0.474321 -0.410204 0.215680 -0.776122 -0.003623 -0.440700 -0.379615 -0.221761 -0.219660 -0.245762 -0.222825 0.238588 0.216881 0.269530 0.333541 0.282572 0.251573 0.222851 0.231599 0.242260 0.229982 0.231257 0.233162 0.00000 -3.30228266e+00 1.99471001e+00 -7.53702253e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.3936 5.0700 -0.1916 9.8079 -134.1333 -96.0786 -96.4203 11.9936 -1.5819 -3.3351 -25.2559 12.7988 12.4571 11.9936 -1.5819 -3.3351 -246.6112 35.5366 28.7814 -34.9809 64.6481 22.0447 -15.9803 -2.8283 29.3236 1.9464 -5667.6111 -1115.0247 -577.1148 372.8133 32.0081 319.3742 -85.1780 139.4933 -67.3456 -1197.3048 -974.8008 -258.8150 -155.0162 109.9026 90.1932 0 -724.4613478 6.217E-9 7.117E-5 -18.7771608,9.5156038,9.261557,8.916959,-1.1760804,-2.4795769 C01 [X(C14H12N2O1)] -3.3022827 1.99471 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0.000000877 -0.000004491 0.000000866 0.000002576 -0.000003445 -0.000002740 0.000005099 -0.000004391 212.16259999999988 AuxInfo=1/0/N:10,16,14,15,12,13,5,8,17,6,7,4,9,11,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:29O1NN1C3CC3C3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s4;s8;s6;s1s2s9;s7;s7;s12;s13;s14s15;s3s9;s5;s5;s8;s2;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000255510 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:10,16,14,15,12,13,5,8,17,6,7,4,9,11,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:29O1NN1C3CC3C3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s4;s8;s6;s1s2s9;s7;s7;s12;s13;s14s15;s3s9;s5;s5;s8;s2;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24788.inp" -scrdir="/scratch/" chk=000255510-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 000255510 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000354 0.000084 0.162891 0.032086 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.972844e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1061.2857817922 194 456 194 59 59 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 29 29 29 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 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:10,16,14,15,12,13,5,8,17,6,7,4,9,11,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:29O1NN1C3CC3C3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s4;s8;s6;s1s2s9;s7;s7;s12;s13;s14s15;s3s9;s5;s5;s8;s2;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336000 0.000000 3.744255 4.892911 0.000000 4.191995 2.398800 4.935569 0.000000 5.714268 3.808890 6.082058 1.522458 0.000000 3.637777 1.380955 5.474191 1.405486 2.555113 0.000000 6.502075 4.525574 7.004532 2.579041 1.534377 3.268129 0.000000 3.691057 2.733066 3.554378 1.427808 2.567301 2.423300 3.608791 0.000000 2.457010 2.413105 2.628343 2.489143 3.875115 2.846094 4.825980 1.402859 0.000000 4.792798 2.469642 6.980579 2.573092 3.042709 1.509897 3.370153 3.847484 4.352376 0.000000 1.265204 1.434528 3.574715 2.931503 4.453815 2.524201 5.287921 2.494345 1.468402 3.850738 0.000000 7.718145 5.587374 8.397171 3.791250 2.561386 4.257589 1.417853 4.945168 6.168275 3.884956 6.521277 0.000000 6.375873 4.680077 6.733082 3.058077 2.571469 3.687517 1.418735 3.737422 4.767224 4.011374 5.250666 2.439226 0.000000 8.663694 6.577388 9.380380 4.969355 3.866865 5.329211 2.462873 6.057204 7.216174 4.848765 7.519471 1.413856 2.822677 0.000000 7.489218 5.823305 7.921477 4.432351 3.871302 4.883100 2.460507 5.115321 6.058552 4.948946 6.445089 2.818776 1.412753 2.443017 0.000000 8.566398 6.683245 9.174836 5.233018 4.383578 5.595841 2.849680 6.132136 7.173801 5.316106 7.490648 2.449693 2.451817 1.413639 1.414534 0.000000 2.936020 3.735750 1.196540 3.795409 5.032936 4.277923 5.973042 2.468003 1.431892 5.784066 2.490469 7.354828 5.777570 8.366898 7.016850 8.224405 0.000000 6.159913 4.535520 5.846251 2.141795 1.107939 3.431439 2.160777 2.614706 4.014439 4.110480 4.902062 3.125555 2.996256 4.367658 4.273838 4.835040 4.931123 0.000000 6.187060 4.142827 6.820139 2.173396 1.107882 2.831244 2.160145 3.330797 4.548819 2.917862 4.960262 2.627800 3.452432 4.036455 4.614799 4.852408 5.753689 1.765720 0.000000 4.595298 3.829474 3.510406 2.176507 2.755780 3.413566 3.770139 1.096416 2.151663 4.740736 3.478619 5.090430 3.870549 6.182807 5.220961 6.241593 2.674606 2.346573 3.581622 0.000000 2.470974 1.026441 5.641734 3.329185 4.636221 2.085929 5.229765 3.759172 3.324463 2.615343 2.067045 6.157477 5.377556 7.066646 6.395765 7.175722 4.540334 5.452242 4.846869 4.855573 0.000000 5.526017 3.236037 7.482773 2.869544 2.946515 2.162160 2.751467 4.212126 4.887742 1.103837 4.541909 3.083887 3.322796 3.865038 4.056558 4.295436 6.298761 4.051598 2.936087 4.983862 3.434609 0.000000 5.448970 3.178478 7.460421 2.927701 3.081119 2.164635 3.628726 4.239368 4.871494 1.106027 4.487594 3.909718 4.579230 5.011001 5.548254 5.737457 6.278662 4.082667 2.560695 5.029717 3.344729 1.775990 0.000000 4.693261 2.565628 7.406747 3.480334 4.128763 2.177929 4.377152 4.598911 4.822818 1.103376 3.995706 4.829441 4.854612 5.643805 5.663751 6.023341 6.223992 5.185460 4.003120 5.583554 2.259961 1.790309 1.786486 0.000000 8.081625 5.876564 8.827173 4.082048 2.757840 4.499929 2.179002 5.304731 6.552645 3.971528 6.876457 1.097742 3.435405 2.177004 3.916507 3.441639 7.769246 3.284121 2.372034 5.453053 6.412326 3.336807 3.686412 4.925574 0.000000 5.620828 4.232720 5.753717 2.778711 2.776580 3.487656 2.180446 3.078567 3.956697 4.185406 4.542013 3.435110 1.096443 3.919093 2.175149 3.442168 4.846524 3.066681 3.816649 3.208895 5.005314 3.718242 4.866769 4.964482 4.344574 0.000000 9.626236 7.470133 10.431128 5.908181 4.738098 6.196676 3.451990 7.054612 8.229236 5.535388 8.487646 2.177740 3.918474 1.095812 3.438155 2.179674 9.406320 5.220752 4.715752 7.177169 7.895787 4.551236 5.563772 6.270277 2.502402 5.014895 0.000000 7.677836 6.260667 7.995301 5.093308 4.745651 5.506103 3.449754 5.573461 6.356462 5.693064 6.736344 3.914605 2.175677 3.437464 1.095842 2.179585 7.180049 5.081430 5.581432 5.657771 6.805106 4.840651 6.408814 6.304520 5.012340 2.499306 4.346142 0.000000 9.468687 7.634249 10.098932 6.298813 5.479049 6.600437 3.945201 7.167299 8.161500 6.251544 8.440787 3.443786 3.445027 2.181568 2.182272 1.095521 9.178364 5.906907 5.926890 7.265486 8.067845 5.191954 6.695962 6.869140 4.347364 4.346661 2.514520 2.513856 0.000000 C14H12N2O 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 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:10,16,14,15,12,13,5,8,17,6,7,4,9,11,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:29O1NN1C3CC3C3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s4;s8;s6;s1s2s9;s7;s7;s12;s13;s14s15;s3s9;s5;s5;s8;s2;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9612898 0.2443019 0.2218596 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= 8001 NPrTT= 41434 LenC2= 7227 LenP2D= 24222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.91D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -724.160750431295 -724.129459765637 0.031290665657 -724.070048416206 0.059411349431 -724.161945487254 -0.091897071048 -724.429428941750 -0.267483454496 -724.450753196907 -0.021324255157 -724.458590627434 -0.007837430528 -724.461024066616 -0.002433439182 -724.461319709983 -0.000295643367 -724.461450841403 -0.000131131421 -724.461462877494 -0.000012036091 -724.461465611370 -0.000002733876 -724.461320487112 0.000145124258 -724.461320886846 -0.000000399734 -724.461320681780 0.000000205066 -724.461320995730 -0.000000313950 -724.461321013695 -0.000000017965 -724.461321014835 -0.000000001140 -724.461321015034 -0.000000000199 -724.461321015077 -0.000000000043 -724.461321015070 0.000000000007 -724.461321015 21 7.207648645284e+02 -3.807060841687e+03 1.300548874351e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614092. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.85D-15 1.11D-09 XBig12= 5.74D+02 1.38D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.85D-15 1.11D-09 XBig12= 2.32D+02 2.99D+00. 87 vectors produced by pass 2 Test12= 8.85D-15 1.11D-09 XBig12= 1.09D+00 1.39D-01. 87 vectors produced by pass 3 Test12= 8.85D-15 1.11D-09 XBig12= 6.06D-04 2.44D-03. 64 vectors produced by pass 4 Test12= 8.85D-15 1.11D-09 XBig12= 1.03D-07 6.01D-05. 13 vectors produced by pass 5 Test12= 8.85D-15 1.11D-09 XBig12= 8.64D-12 3.83D-07. 3 vectors produced by pass 6 Test12= 8.85D-15 1.11D-09 XBig12= 1.79D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 428 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.868 31.718 147.696 8.390 3.600 120.241 452.110 97.402 305.666 41.063 8.293 240.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1806.500S 2018-02-13T07:15:02.000+01:00 -18.74338 -14.07848 -14.01170 -10.02211 -9.99881 -9.95875 -9.95247 -9.94611 -9.94414 -9.93526 -9.93485 -9.93346 -9.92229 -9.92143 -9.92126 -9.92032 -9.91929 -0.96557 -0.89999 -0.83233 -0.79860 -0.77973 -0.75209 -0.71509 -0.68973 -0.68301 -0.63845 -0.61533 -0.60134 -0.56222 -0.54958 -0.52586 -0.48999 -0.47441 -0.46555 -0.44384 -0.43529 -0.42324 -0.41789 -0.39993 -0.39369 -0.39027 -0.38835 -0.38442 -0.37235 -0.35744 -0.35356 -0.33211 -0.33050 -0.32188 -0.31357 -0.30474 -0.29757 -0.29210 -0.27487 -0.24209 -0.23624 -0.22002 -0.20610 -0.10722 -0.05623 -0.05495 -0.04815 -0.01261 0.00451 0.03556 0.05840 0.06870 0.08067 0.08200 0.09052 0.09584 0.10365 0.11414 0.11898 0.12258 0.13083 0.13409 0.13816 0.14179 0.15108 0.16484 0.17017 0.18816 0.19483 0.19975 0.20658 0.22402 0.22612 0.23306 0.24073 0.24472 0.25281 0.26164 0.27231 0.28199 0.28536 0.29040 0.30153 0.30334 0.31409 0.32109 0.32643 0.33269 0.33863 0.34789 0.35385 0.35912 0.36171 0.36881 0.37535 0.38830 0.39221 0.40120 0.40898 0.41074 0.42229 0.42930 0.44532 0.45031 0.45439 0.46929 0.47480 0.47807 0.48709 0.50321 0.51397 0.52086 0.54444 0.54538 0.57645 0.59461 0.60661 0.61422 0.62371 0.63363 0.63949 0.64517 0.68338 0.69521 0.71319 0.72124 0.74469 0.78749 0.80262 0.80507 0.83969 0.85146 0.86144 0.88604 0.89297 0.90825 0.92593 0.94346 0.95295 0.99624 1.00932 1.01444 1.03559 1.05228 1.05668 1.05906 1.08784 1.09673 1.12912 1.13672 1.14851 1.17196 1.25148 1.25564 1.31244 1.32820 1.37187 1.38888 1.39624 1.48452 1.70375 22.26337 22.33620 22.47741 22.52877 22.54205 22.56248 22.58297 22.62256 22.62624 22.65985 22.66306 22.67494 22.73775 22.76191 31.44491 31.49420 41.56187 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 25 26 27 28 29 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.235285 -0.411900 -0.019115 0.377963 -0.698364 0.233102 0.474413 -0.410348 0.215843 -0.776063 -0.003685 -0.440801 -0.379507 -0.221722 -0.219676 -0.245850 -0.222897 0.238612 0.216921 0.269574 0.333540 0.282542 0.251558 0.222833 0.231611 0.242260 0.229962 0.231265 0.233212 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 17 O N N C C C C C C C C C C C C C C -0.235285 -0.078360 -0.019115 0.377963 -0.242830 0.233102 0.474413 -0.140774 0.215843 -0.019130 -0.003685 -0.209190 -0.137247 0.008240 0.011590 -0.012638 -0.222897 0.00000 3.44237673e+00 1.62834951e+00 6.23218195e-01 2.36868169e+02 3.17175486e+01 1.47696325e+02 8.38957145e+00 3.59964850e+00 1.20240685e+02 -11.4826 -0.0007 -0.0004 0.0006 1.2910 7.9935 15.1750 28.4621 43.8217 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9258 28.3573 43.7816 53.5584 86.3047 124.8182 149.7938 191.3656 216.1359 250.4823 292.5130 309.0864 330.6245 392.4986 404.3912 417.9639 440.1057 458.5315 513.6963 530.1231 565.5547 609.9495 619.2617 653.3026 694.9898 707.1101 717.0532 737.2522 743.7908 789.7533 800.9625 837.3398 856.6126 904.0872 942.9109 954.1613 980.0319 990.1194 999.7323 1007.8074 1026.1667 1036.6074 1068.0743 1083.9126 1144.2979 1173.1350 1184.9472 1189.6061 1205.0343 1220.2525 1265.8532 1290.2093 1321.0538 1336.3416 1365.3438 1381.4458 1405.5108 1438.1861 1441.8670 1454.4334 1466.0806 1478.6400 1483.9067 1555.9946 1589.7512 1592.9142 1612.2359 1648.0783 2177.9098 2975.8104 2986.8512 3022.7090 3070.8083 3095.7244 3112.5629 3123.5132 3135.2585 3135.8753 3146.5958 3164.8113 3495.7964 2.4930 3.0008 2.1921 3.2874 3.8408 9.4036 6.3981 4.3895 4.0138 5.2369 2.5572 5.2160 3.8662 5.2909 2.8251 3.4350 8.6228 3.0751 5.8648 5.7043 4.9703 4.6230 5.7780 5.8714 4.7041 2.0270 6.1586 1.9349 1.8762 2.1797 3.4508 3.3157 1.2470 1.4680 1.5367 1.7396 1.3889 6.1682 1.3206 1.5451 2.2448 1.5322 5.6388 1.6781 3.0146 1.0690 1.5588 1.1135 2.2314 2.0459 2.7468 1.7619 1.5046 1.3170 4.5909 7.2552 1.2516 2.2892 2.2524 1.0950 1.1760 1.1968 1.9692 6.5253 4.4099 6.0118 6.0286 6.8192 12.6254 1.0602 1.0378 1.1004 1.0964 1.1003 1.0879 1.0863 1.0921 1.0912 1.0958 1.1014 1.0771 0.0002 0.0014 0.0025 0.0056 0.0169 0.0863 0.0846 0.0947 0.1105 0.1936 0.1289 0.2936 0.2490 0.4802 0.2722 0.3536 0.9840 0.3809 0.9118 0.9445 0.9367 1.0134 1.3055 1.4765 1.3387 0.5971 1.8657 0.6197 0.6115 0.8010 1.3044 1.3697 0.5391 0.7070 0.8050 0.9332 0.7860 3.5627 0.7777 0.9246 1.3927 0.9700 3.7900 1.1616 2.3258 0.8668 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