Gaussian 09 GINC-KIMIK2019 CBGUSER 000235657 EM64L-G09RevD.01 17-Dec-2017 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 222.1326999999999 0 1 AuxInfo=1/0/N:10,8,6,7,16,14,17,9,13,11,15,12,5,2,3,4,1/E:(15,16)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:32OO1O1O1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s1s7;s8;;s1s2s11;s11;s11;s5s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20227.inp" -scrdir="/scratch/" chk=000235657.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 000235657 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R31 R32 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 16 16 17 9 12 12 5 5 15 7 8 18 19 9 20 21 10 22 23 24 25 26 27 28 12 13 14 15 29 16 30 17 17 31 32 1.4657 1.3754 1.2087 1.22 1.2182 1.4807 1.5326 1.5354 1.1073 1.108 1.5242 1.1081 1.1108 1.5266 1.1077 1.1083 1.1041 1.1048 1.0962 1.0959 1.0962 1.4862 1.4017 1.4043 1.4012 1.1012 1.3988 1.0964 1.4059 1.395 1.0914 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 A55 9 3 3 4 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 1 1 1 7 7 24 8 8 8 26 26 27 12 12 13 1 1 2 11 11 15 11 11 16 5 5 13 14 14 17 15 15 16 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 4 15 15 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 26 27 28 27 28 28 13 14 14 2 11 11 15 29 29 16 30 30 13 17 17 17 31 31 16 32 32 117.6818 125.1482 117.2652 117.5865 111.2379 110.2075 110.0153 109.6904 109.5934 105.9586 110.9186 110.5115 110.2703 109.8341 109.5324 105.6391 111.6019 109.9511 109.8449 109.7486 109.7039 105.8273 109.1328 108.8501 100.7742 112.8597 113.5459 110.9062 111.6804 111.7575 111.1163 107.4203 107.2775 107.3479 118.0705 121.463 120.4665 122.2727 110.1017 127.6242 118.6804 120.6715 120.648 120.0666 119.4183 120.5151 119.4724 119.22 121.3076 120.2225 119.91 119.8675 119.2564 119.6262 121.1174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 12 12 12 9 9 3 3 4 4 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 13 13 14 14 12 12 14 14 12 12 13 13 11 11 29 29 11 11 30 30 5 5 13 13 14 14 31 31 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 12 12 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 24 25 2 11 13 17 13 17 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 1 24 25 1 24 25 1 24 25 26 27 28 26 27 28 26 27 28 1 2 1 2 15 29 15 29 16 30 16 30 5 17 5 17 17 31 17 31 16 32 16 32 15 32 15 32 -80.4369 43.1315 159.7979 -1.1891 179.2274 -179.9895 0.011 0.0197 -179.9798 -179.3762 58.5625 -57.8606 58.7368 -63.3245 -179.7476 -57.7435 -179.8048 63.7721 -179.8626 -57.8328 58.2379 -57.6756 64.3541 -179.5751 58.2592 -179.711 -63.6403 -169.6095 69.2331 -58.0777 -47.1539 -168.3113 64.3779 68.4429 -52.7145 179.9747 -60.1606 60.2071 -179.9061 177.693 -61.9392 57.9475 61.8201 -177.8121 -57.9253 178.6017 -0.9538 -1.4332 179.0114 179.969 -0.0214 0.0035 -179.9869 -179.9758 0.0339 -0.0114 179.9982 -179.9895 0.01 0.0009 -179.9996 0.006 -179.9858 179.9962 0.0045 179.9841 -0.0132 -0.0154 179.9874 0.0073 -179.9955 179.999 -0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7256 LenP2D= 23479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.79D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.00332 0.00414 0.00418 0.00625 0.00776 0.00946 0.01627 0.01717 0.02025 0.02040 0.02049 0.02070 0.02071 0.02086 0.02112 0.02131 0.03499 0.03507 0.03699 0.04800 0.04825 0.04855 0.05053 0.05401 0.05505 0.05547 0.05981 0.08123 0.08305 0.08360 0.09663 0.11645 0.12014 0.12191 0.12223 0.13730 0.15899 0.15971 0.16000 0.16000 0.16001 0.16004 0.16040 0.20313 0.21846 0.21904 0.22012 0.22183 0.23004 0.23360 0.23813 0.24958 0.25000 0.25000 0.25061 0.25482 0.27912 0.28741 0.29383 0.29599 0.30066 0.30629 0.32580 0.32788 0.32809 0.32846 0.32863 0.32939 0.33165 0.33251 0.33538 0.33949 0.34044 0.34100 0.34118 0.34155 0.34407 0.34658 0.37722 0.41188 0.41786 0.44969 0.45244 0.45948 0.47140 0.50539 0.63749 0.95753 0.99486 RFO step: Lambda=-8.09530620D-07. 1 2 3 0.00166084 0.00000131 0.00000000 0.00000085 0.00000018 0.00000018 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 R31 R32 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 A51 A52 A53 A54 A55 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 D67 D68 D69 D70 D71 D72 D73 2.82900 2.63335 2.37130 2.43981 2.43614 2.81423 2.92415 2.92212 2.09776 2.09694 2.89876 2.09262 2.09023 2.91711 2.09563 2.09489 2.08778 2.08374 2.09042 2.09050 2.08839 2.82959 2.67327 2.68180 2.65840 2.06658 2.66841 2.06569 2.66931 2.66526 2.06798 2.06569 2.03228 2.16781 2.05547 2.05990 1.96505 1.91423 1.91386 1.90509 1.90382 1.85871 1.94439 1.91449 1.91408 1.90615 1.90698 1.87646 1.96811 1.90569 1.90457 1.91249 1.91330 1.85631 1.93916 1.89343 1.80725 1.94107 1.95182 1.92610 1.93836 1.93793 1.94395 1.87900 1.88067 1.88119 2.05566 2.13114 2.09638 2.15944 1.94888 2.17483 2.06730 2.10346 2.11243 2.09762 2.07529 2.11028 2.07430 2.07156 2.13732 2.10130 2.09298 2.08891 2.06646 2.08495 2.13178 -1.50773 0.63118 2.67756 -0.02440 3.12461 3.13975 -0.00151 -0.00158 3.14035 -3.13951 1.03101 -1.02607 1.01878 -1.09389 3.13222 -1.01650 -3.12917 1.09694 -3.13292 -1.00259 1.01969 -1.00284 1.12749 -3.13342 1.02157 -3.13129 -1.10901 -3.05535 1.11672 -1.04545 -0.93782 -3.04893 1.07208 1.11025 -1.00086 3.12015 -1.04579 1.04440 3.14108 3.11091 -1.08209 1.01459 1.07986 -3.11313 -1.01645 3.12843 -0.00567 -0.01457 3.13451 3.14132 -0.00016 0.00111 -3.14037 -3.14126 0.00162 -0.00111 -3.14141 3.14146 -0.00047 -0.00024 3.14101 0.00043 -3.14073 3.14071 -0.00045 3.14106 -0.00069 -0.00019 3.14124 0.00021 -3.14122 3.14137 -0.00006 0.00017 -0.00018 0.00008 -0.00001 -0.00002 -0.00031 -0.00007 -0.00002 0.00003 0.00002 -0.00005 0.00005 0.00003 0.00000 0.00002 0.00002 0.00002 -0.00004 0.00007 0.00008 0.00007 0.00012 -0.00007 0.00010 0.00011 0.00001 0.00013 -0.00001 0.00010 0.00000 0.00001 0.00003 -0.00015 0.00012 -0.00008 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00008 -0.00002 -0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00006 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00006 0.00000 0.00019 -0.00009 -0.00009 0.00010 -0.00003 -0.00006 -0.00004 0.00001 0.00002 0.00006 0.00006 -0.00012 0.00000 0.00001 -0.00001 0.00006 -0.00004 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00000 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-0.00034 -0.00034 -0.00010 -0.00009 -0.00009 -0.00145 -0.00098 -0.00095 -0.00128 -0.00081 -0.00077 -0.00134 -0.00087 -0.00083 0.00007 0.00015 0.00014 0.00007 0.00015 0.00014 0.00005 0.00013 0.00012 0.00065 0.00055 0.00060 0.00050 -0.00014 0.00002 -0.00010 0.00006 0.00007 -0.00009 0.00003 -0.00014 0.00012 0.00013 -0.00004 -0.00003 0.00002 -0.00007 0.00018 0.00010 -0.00008 0.00000 -0.00009 -0.00001 0.00002 -0.00007 0.00010 0.00002 2.82952 2.63286 2.37136 2.43985 2.43616 2.81291 2.92394 2.92204 2.09782 2.09699 2.89855 2.09274 2.09034 2.91711 2.09567 2.09494 2.08783 2.08361 2.09060 2.09068 2.08857 2.82987 2.67307 2.68199 2.65866 2.06663 2.66866 2.06568 2.66957 2.66520 2.06799 2.06579 2.03184 2.16820 2.05521 2.05977 1.96492 1.91420 1.91372 1.90519 1.90392 1.85883 1.94474 1.91445 1.91388 1.90614 1.90685 1.87648 1.96809 1.90568 1.90456 1.91250 1.91331 1.85631 1.93882 1.89339 1.80777 1.94080 1.95194 1.92617 1.93834 1.93794 1.94388 1.87907 1.88066 1.88121 2.05549 2.13134 2.09636 2.16015 1.94855 2.17446 2.06772 2.10334 2.11212 2.09747 2.07533 2.11039 2.07458 2.07185 2.13675 2.10130 2.09305 2.08884 2.06678 2.08471 2.13170 -1.50780 0.63051 2.67722 -0.02398 3.12493 3.13978 -0.00149 -0.00169 3.14022 -3.14062 1.02971 -1.02725 1.01765 -1.09521 3.13102 -1.01767 -3.13052 1.09570 -3.13321 -1.00287 1.01941 -1.00319 1.12715 -3.13376 1.02147 -3.13138 -1.10910 -3.05680 1.11574 -1.04640 -0.93910 -3.04974 1.07131 1.10892 -1.00172 3.11932 -1.04572 1.04456 3.14122 3.11098 -1.08193 1.01473 1.07991 -3.11300 -1.01633 3.12908 -0.00512 -0.01397 3.13501 3.14118 -0.00014 0.00102 -3.14030 -3.14118 0.00153 -0.00108 -3.14155 3.14158 -0.00034 -0.00028 3.14098 0.00045 -3.14080 3.14089 -0.00035 3.14098 -0.00069 -0.00028 3.14124 0.00023 -3.14129 3.14147 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000312 0.000052 0.006484 0.001661 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.160848e-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 R31 R32 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 16 16 17 9 12 12 5 5 15 7 8 18 19 9 20 21 10 22 23 24 25 26 27 28 12 13 14 15 29 16 30 17 17 31 32 1.497 1.3935 1.2548 1.2911 1.2891 1.4892 1.5474 1.5463 1.1101 1.1097 1.534 1.1074 1.1061 1.5437 1.109 1.1086 1.1048 1.1027 1.1062 1.1062 1.1051 1.4974 1.4146 1.4191 1.4068 1.0936 1.4121 1.0931 1.4125 1.4104 1.0943 1.0931 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 A49 A50 A51 A52 A53 A54 A55 9 3 3 4 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 1 1 1 7 7 24 8 8 8 26 26 27 12 12 13 1 1 2 11 11 15 11 11 16 5 5 13 14 14 17 15 15 16 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 4 15 15 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 26 27 28 27 28 28 13 14 14 2 11 11 15 29 29 16 30 30 13 17 17 17 31 31 16 32 32 116.4412 124.2064 117.77 118.0236 112.5889 109.6774 109.6561 109.1538 109.0807 106.4964 111.4053 109.6919 109.6687 109.2146 109.262 107.513 112.7642 109.1878 109.1239 109.5773 109.6241 106.3587 111.106 108.4854 103.5479 111.2153 111.8312 110.3575 111.0599 111.0352 111.3802 107.6589 107.7543 107.784 117.7807 122.1056 120.1137 123.727 111.6628 124.6088 118.4476 120.5193 121.0331 120.1846 118.9051 120.9103 118.8488 118.6917 122.4595 120.3954 119.9188 119.6858 118.3992 119.4587 122.1421 -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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0 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 D66 D67 D68 D69 D70 D71 D72 12 12 12 9 9 3 3 4 4 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 13 13 14 14 12 12 14 14 12 12 13 13 11 11 29 29 11 11 30 30 5 5 13 13 14 14 31 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 9 12 12 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 24 25 2 11 13 17 13 17 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 1 24 25 1 24 25 1 24 25 26 27 28 26 27 28 26 27 28 1 2 1 2 15 29 15 29 16 30 16 30 5 17 5 17 17 31 17 31 16 32 16 32 15 32 15 -86.3863 36.1639 153.4129 -1.3977 179.027 179.8945 -0.0867 -0.0902 179.9286 -179.8804 59.0725 -58.7894 58.3717 -62.6754 179.4627 -58.2411 -179.2882 62.85 -179.503 -57.4442 58.4241 -57.4586 64.6002 -179.5315 58.5315 -179.4098 -63.5414 -175.0589 63.9834 -59.9 -53.7334 -174.691 61.4256 63.6128 -57.3449 178.7717 -59.9191 59.8399 179.9708 178.2419 -61.999 58.1318 61.8716 -178.3694 -58.2385 179.246 -0.3248 -0.8349 179.5943 179.9846 -0.009 0.0638 -179.9299 -179.9807 0.0931 -0.0634 -179.9896 179.9924 -0.0272 -0.0139 179.9665 0.0247 -179.9504 179.9494 -0.0257 179.9697 -0.0395 -0.0107 179.9801 0.012 -179.9785 179.9872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 222.1326999999999 AuxInfo=1/0/N:10,8,6,7,16,14,17,9,13,11,15,12,5,2,3,4,1/E:(15,16)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:32OO1O1O1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s1s7;s8;;s1s2s11;s11;s11;s5s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264502 0.000000 7.066333 6.411104 0.000000 6.329567 5.050771 2.164245 0.000000 6.095729 5.246657 1.220049 1.218242 0.000000 3.791888 4.453611 10.433782 9.332802 9.368679 0.000000 2.436410 3.189742 8.922951 7.903100 7.878127 1.532575 0.000000 4.962620 5.387874 11.143803 10.006874 10.089802 1.535442 2.532035 0.000000 1.465711 2.715850 8.417531 7.476089 7.385750 2.517974 1.524237 3.883690 0.000000 6.281554 6.713956 12.638452 11.450135 11.568463 2.532572 3.891867 1.526579 5.050520 0.000000 2.346409 2.421390 4.720406 4.137497 3.767943 5.875216 4.381891 6.809203 3.720930 8.248727 0.000000 1.375392 1.208700 6.030417 5.057285 4.965479 4.552554 3.123537 5.568929 2.431676 6.954246 1.486220 0.000000 3.639810 2.897229 3.571759 2.737805 2.489432 6.930952 5.448791 7.760500 4.897301 9.215346 1.401652 2.476686 0.000000 2.693711 3.659064 4.941823 4.954480 4.266859 6.329736 4.865340 7.281540 4.154671 8.704334 1.404306 2.521834 2.435722 0.000000 4.756539 4.294921 2.309985 2.312387 1.480667 8.186780 6.675512 8.981927 6.118565 10.462566 2.411043 3.761279 1.401201 2.786217 0.000000 4.092419 4.844470 4.123349 4.727549 3.767635 7.692052 6.217100 8.577850 5.552430 10.021293 2.428394 3.800176 2.815810 1.398819 2.416478 0.000000 4.950512 5.107801 2.729608 3.574916 2.490231 8.531079 7.014793 9.356788 6.404451 10.837075 2.804574 4.290583 2.446864 2.422200 1.405883 1.394969 0.000000 4.044599 5.149486 10.959233 10.007654 9.941347 1.107268 2.178800 2.174697 2.760305 2.760899 6.296142 5.053660 7.476509 6.544024 8.672199 7.892373 8.866221 0.000000 4.144355 4.434215 10.706123 9.445470 9.589284 1.108008 2.176899 2.174002 2.749703 2.764309 6.186338 4.754934 7.150818 6.795590 8.477288 8.185377 8.943679 1.768716 0.000000 2.590023 3.729616 8.792811 7.988826 7.832914 2.183292 1.108093 2.776995 2.167329 4.197145 4.356497 3.380576 5.486967 4.591457 6.573553 5.858377 6.743958 2.548305 3.100373 0.000000 2.755658 2.668744 8.483780 7.280672 7.389758 2.182253 1.110795 2.768768 2.165484 4.191859 4.207333 2.928039 5.044360 4.953571 6.323662 6.256916 6.854759 3.101690 2.546639 1.767870 0.000000 5.046184 5.727623 11.046422 10.079746 10.060591 2.178372 2.763124 1.107710 4.182769 2.168000 6.799505 5.722510 7.793296 7.109397 8.913061 8.329837 9.163220 2.541540 3.093321 2.545720 3.088620 0.000000 5.129484 5.098895 10.802381 9.528856 9.719771 2.177429 2.764925 1.108268 4.176759 2.167845 6.703266 5.465048 7.487551 7.346433 8.729966 8.613261 9.244253 3.093081 2.534400 3.103033 2.537260 1.767747 0.000000 2.100745 2.486264 8.551658 7.408355 7.459584 2.881565 2.202261 4.281066 1.104122 5.311083 4.010648 2.603114 5.003101 4.682739 6.305668 6.061573 6.765425 3.249740 2.668563 3.102178 2.498825 4.810496 4.438655 0.000000 1.993552 3.716467 9.022636 8.265138 8.061551 2.802827 2.211162 4.239281 1.104774 5.230308 4.317359 3.237898 5.604798 4.439519 6.716303 5.792925 6.808321 2.587447 3.107998 2.584973 3.115060 4.451794 4.772460 1.819385 0.000000 6.542619 6.742048 12.899681 11.577467 11.783777 2.804050 4.225233 2.183699 5.214860 1.096205 8.512514 7.129548 9.419917 9.087346 10.728525 10.442117 11.201741 3.124098 2.581374 4.769667 4.426779 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4.140398 5.223614 11.189635 10.103900 10.076251 1.110085 2.187126 2.179407 2.778848 2.794508 6.443435 5.138889 7.599471 6.777692 8.832516 8.157751 9.105556 0.000000 4.190538 4.410063 10.753629 9.357793 9.548706 1.109653 2.186528 2.178136 2.777300 2.801659 6.211366 4.753801 7.128802 6.902681 8.476078 8.301557 9.018394 1.778532 0.000000 2.693970 4.019072 9.172957 8.318622 8.144968 2.185285 1.107365 2.813891 2.167340 4.248541 4.611732 3.602155 5.776617 4.830760 6.871023 6.122039 7.047091 2.538311 3.101510 0.000000 2.772738 2.880478 8.635277 7.392393 7.481533 2.184046 1.106104 2.810782 2.167015 4.251359 4.282187 3.027296 5.141011 5.007116 6.406323 6.314874 6.935439 3.100774 2.537935 1.785189 0.000000 5.167845 5.979218 11.430569 10.383566 10.366727 2.179010 2.793486 1.108957 4.217944 2.181724 7.046927 5.925076 8.067190 7.371248 9.209155 8.625478 9.484301 2.535767 3.092289 2.577258 3.126176 0.000000 5.214929 5.292383 11.016965 9.671651 9.867347 2.177892 2.800084 1.108567 4.220479 2.182037 6.845735 5.603445 7.636925 7.496122 8.879874 8.772162 9.412277 3.092419 2.526084 3.141962 2.581651 1.775163 0.000000 2.123802 2.443803 8.617650 7.362006 7.439614 2.842021 2.190930 4.272136 1.104804 5.308520 4.021064 2.575648 4.984389 4.763194 6.308941 6.152536 6.830360 3.189419 2.621027 3.095258 2.504855 4.798631 4.443358 0.000000 2.056794 3.759141 9.213028 8.346921 8.162584 2.817439 2.197023 4.260351 1.102665 5.279204 4.421198 3.277632 5.691069 4.624607 6.835123 6.002789 6.996510 2.595053 3.142274 2.538944 3.099389 4.450748 4.790965 1.812195 0.000000 6.646918 6.807534 13.036024 11.571821 11.832501 2.841186 4.282439 2.198598 5.279817 1.106201 8.622456 7.211773 9.487894 9.273470 10.817639 10.643233 11.365766 3.156702 2.616729 4.817350 4.479116 3.108450 2.547906 5.237368 5.500594 0.000000 6.607872 7.355711 13.388059 12.175280 12.253091 2.840206 4.276462 2.198318 5.275665 1.106245 8.782305 7.464150 9.838033 9.170475 11.089613 10.520266 11.424256 2.607747 3.167900 4.466002 4.814283 2.547884 3.108384 5.541593 5.202764 1.786027 0.000000 7.263968 7.643845 13.498916 12.186736 12.359277 3.535983 4.769697 2.201828 6.058957 1.105127 9.172959 7.894007 10.073665 9.680900 11.314819 10.981405 11.753128 3.811187 3.816133 4.935855 4.937509 2.527666 2.528867 6.290744 6.268408 1.786211 1.786584 0.000000 4.060152 2.566455 3.994715 2.456054 2.714072 6.988324 5.651658 7.862067 5.084226 9.239514 2.183656 2.695191 1.093586 3.449731 2.182002 3.932434 3.460907 7.665573 6.945356 6.012827 5.060538 8.116681 7.451787 4.919109 5.946314 9.245167 9.790690 9.926228 0.000000 2.397159 4.013704 6.089634 6.090963 5.378995 5.996048 4.562640 7.014135 3.800286 8.419948 2.169919 2.760952 3.437473 1.093116 3.889770 2.185097 3.444201 6.120185 6.496432 4.258195 4.786865 6.818156 7.166209 4.480924 3.950655 8.821562 8.537699 9.180535 4.342540 0.000000 4.819720 5.852195 4.838637 5.777823 4.665153 8.448850 6.965885 9.353719 6.281479 10.811405 3.444996 4.724831 3.933184 2.175531 3.420034 1.094327 2.171525 8.613143 8.952262 6.582360 7.023559 9.068694 9.401418 6.865464 6.457469 11.246394 10.966413 11.497613 5.026759 2.519433 0.000000 6.114987 6.201340 2.420009 3.968715 2.688586 9.777327 8.245465 10.630165 7.597286 12.131776 3.931880 5.428391 3.448503 3.452462 2.170001 2.196494 1.093117 10.164623 10.105987 8.064764 7.992169 10.484433 10.439519 7.919303 8.045557 12.435660 12.472067 12.780289 4.345854 4.367277 2.534040 0.000000 1.2330642 0.1418433 0.1333455 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= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7200 LenP2D= 23221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.43D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 186 186 186 186 186 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -820.339315474471 -820.374418942042 -0.035103467571 -818.138954268849 2.235464673193 -820.566304870149 -2.427350601300 -820.629831454216 -0.063526584066 -820.589982359585 0.039849094631 -820.780783551773 -0.190801192188 -820.805351609477 -0.024568057704 -820.807902518499 -0.002550909021 -820.808715706311 -0.000813187812 -820.808725524263 -0.000009817952 -820.808666471888 0.000059052375 -820.808649855723 0.000016616165 -820.808668930785 -0.000019075061 -820.808669784411 -0.000000853626 -820.808669806770 -0.000000022359 -820.808669819086 -0.000000012316 -820.808669827116 -0.000000008030 -820.808669827805 -0.000000000689 -820.808669827872 -0.000000000067 -820.808669827881 -0.000000000008 -820.808669828 21 8.179758504709e+02 -4.175357855196e+03 1.407549174097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65547978e+00 1.24396002e+00 1.31211754e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007184651 0.013654503 0.012440107 -0.009268010 -0.057696874 -0.040404483 0.084249198 0.046997600 0.005048406 -0.019477015 -0.079621497 -0.052751712 -0.052031742 0.026448144 0.038534534 0.000258545 0.000481812 -0.002640258 -0.000113732 -0.002390186 -0.002927196 -0.000120618 0.000003174 -0.001357340 0.000528380 0.003812458 0.004605037 -0.004938540 0.001035475 -0.004171544 -0.002698786 -0.004514220 -0.002585793 0.011732541 0.043930750 0.030070409 0.004164693 -0.010371490 -0.009386999 -0.008355600 0.007282540 0.008315143 -0.010219765 0.004811048 0.007343185 -0.000768873 0.007562991 0.005941514 0.016265596 0.002429469 -0.003999782 -0.000414109 0.001644742 0.000922668 -0.000077386 -0.001104519 -0.000852571 -0.001052236 0.000242482 0.003377566 -0.001585807 -0.000906528 0.003138025 0.000638902 0.000845819 0.001078385 0.000758429 -0.000873332 0.000459451 -0.002765604 -0.000811338 -0.000777808 -0.006900723 -0.003167261 -0.002172237 -0.000075641 -0.006552007 0.000726263 -0.001680035 0.003275904 0.005794560 -0.003984522 0.001873542 -0.004784016 0.000277625 0.003710630 0.002631982 0.001516874 -0.001826118 -0.001833834 0.000543373 0.001605460 0.001003828 -0.001590064 -0.001813172 -0.000785491 0.084249198 0.018685947 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -820.828085892425 -820.828437628172 -0.000351735747 -820.828423443702 0.000014184470 -820.828441423174 -0.000017979472 -820.828440954733 0.000000468441 -820.828258824521 0.000182130212 -820.828243829763 0.000014994759 -820.828258702545 -0.000014872783 -820.828259663368 -0.000000960823 -820.828259718230 -0.000000054861 -820.828259735909 -0.000000017679 -820.828259737618 -0.000000001709 -820.828259737639 -0.000000000021 -820.828259737643 -0.000000000004 -820.828259738 14 8.169735614245e+02 -4.138709178835e+03 1.389927923464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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 V V V V V V V V V V V V V V V V V -18.819980 -18.807343 -18.807077 -18.774211 -14.217805 -10.045621 -9.987384 -9.964369 -9.958184 -9.952258 -9.949963 -9.948405 -9.946459 -9.906497 -9.903222 -9.898540 -9.886616 -1.116819 -1.020941 -0.961628 -0.944136 -0.830831 -0.757929 -0.739373 -0.727123 -0.693946 -0.655443 -0.639111 -0.601181 -0.567776 -0.560042 -0.526672 -0.517253 -0.502972 -0.475429 -0.467728 -0.464886 -0.460846 -0.437516 -0.428776 -0.423125 -0.419592 -0.411594 -0.398738 -0.381918 -0.378511 -0.362612 -0.359273 -0.354773 -0.346814 -0.333216 -0.322413 -0.303986 -0.298463 -0.296039 -0.286943 -0.276400 -0.272520 -0.265324 -0.263857 -0.262999 -0.245660 -0.243957 -0.145330 -0.108227 -0.062872 -0.014817 0.032152 0.053280 0.075252 0.079365 0.082669 0.095380 0.099573 0.113356 0.121299 0.127017 0.128110 0.134965 0.140379 0.148482 0.152585 0.158973 0.163034 0.170588 0.173992 0.175875 0.184035 0.190383 0.208430 0.209303 0.212109 0.218805 0.227302 0.229024 0.235802 0.241964 0.249616 0.267843 0.269589 0.275210 0.284311 0.290644 0.296104 0.301011 0.308179 0.310226 0.315009 0.320964 0.333815 0.338303 0.346490 0.355564 0.357199 0.365103 0.370561 0.371594 0.390163 0.400346 0.409453 0.423615 0.432643 0.437320 0.454850 0.459177 0.467510 0.481993 0.489309 0.499940 0.516862 0.528565 0.537531 0.557596 0.573844 0.583470 0.595300 0.621754 0.626724 0.649167 0.665213 0.672517 0.695595 0.723005 0.728920 0.750700 0.785944 0.808320 0.821718 0.822492 0.851925 0.863834 0.894215 0.911148 0.913199 0.936462 0.951172 0.957910 0.976591 0.988357 0.994211 1.004978 1.021595 1.044547 1.071655 1.076942 1.083033 1.127625 1.132869 1.141777 1.161824 1.185521 1.207621 1.220458 1.272311 1.290328 1.302805 1.366929 1.431936 1.440603 1.539128 1.681007 1.733816 1.760478 22.238356 22.471056 22.471692 22.520758 22.549853 22.571770 22.605928 22.625144 22.648387 22.660712 22.668353 22.740685 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1S|2S|31 H 1S|2S|32 H 1S|2S 1.13239 0.85929 0.94807 0.90480 1.00707 1.21060 1.19960 0.21170 0.41006 0.39750 1.13254 0.85914 0.97563 0.86194 1.28015 1.03738 1.05645 0.42805 0.26507 0.34483 1.13277 0.85882 0.99172 0.93099 0.95393 1.16446 1.16648 0.23206 0.37088 0.40151 1.13277 0.85881 0.99282 0.93019 1.32933 0.92446 1.02986 0.43154 0.23879 0.32565 1.15967 0.83046 0.89540 0.64752 0.97747 0.95794 0.97116 0.13670 0.15202 0.24843 1.17431 0.81426 0.72400 0.61883 0.85315 0.90723 0.89126 0.05720 0.16747 0.13706 1.17428 0.81424 0.72669 0.61068 0.86663 0.91275 0.88886 0.07241 0.16681 0.13471 1.17431 0.81429 0.72474 0.60904 0.85948 0.90515 0.88517 0.05387 0.17563 0.15308 1.17446 0.81409 0.74913 0.63198 0.68245 0.94084 0.94746 0.02812 0.17617 0.16224 1.17426 0.81437 0.72489 0.68540 0.87025 0.91293 0.91754 0.14343 0.22091 0.22776 1.17435 0.81387 0.75415 0.48121 0.88696 0.87888 0.84379 -0.06116 -0.07230 0.05231 1.17459 0.81386 0.80359 0.22715 0.87327 0.81922 0.76344 0.07534 0.11483 0.13477 1.17438 0.81392 0.75496 0.60109 0.89475 0.90096 0.81667 0.11831 0.19474 0.19017 1.17443 0.81396 0.75858 0.58203 0.93546 0.85550 0.80441 0.11047 0.11430 0.18877 1.17440 0.81396 0.76842 0.36113 0.85072 0.89031 0.83203 -0.10459 -0.06556 0.09706 1.17440 0.81412 0.75604 0.52883 0.89942 0.88785 0.82274 -0.05722 0.17373 0.18046 1.17441 0.81404 0.75917 0.56373 0.95623 0.85326 0.79632 0.15894 0.12198 0.15239 0.51326 0.30020 0.51257 0.29003 0.51174 0.28220 0.51162 0.25646 0.51388 0.28968 0.51376 0.28353 0.50970 0.25568 0.51536 0.26003 0.51064 0.27699 0.51088 0.27951 0.51105 0.26934 0.50022 0.17725 0.51000 0.20824 0.51333 0.24243 0.50586 0.20278 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 30 31 32 O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.281079 -0.241177 -0.203617 -0.194224 0.023232 -0.344777 -0.368055 -0.354749 -0.306937 -0.691736 0.247946 0.199961 -0.459949 -0.337914 0.382117 -0.180374 -0.350467 0.186547 0.197402 0.206059 0.231923 0.196433 0.202711 0.234627 0.224605 0.212371 0.209604 0.219617 0.322536 0.281763 0.244239 0.291362 0.00000 -1.80662698e+00 1.39719229e+00 1.36331795e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5920 3.5513 3.4652 6.7606 -109.5157 -100.2314 -102.1559 8.1969 9.7120 -1.0142 -5.5481 3.7363 1.8118 8.1969 9.7120 -1.0142 -74.4551 -1.7911 39.7750 40.7728 26.1861 73.8245 11.2589 3.5772 28.3388 -2.2335 -9876.5883 -593.1631 -653.9215 -25.8485 389.4530 -87.6475 -113.2962 102.1317 -136.1667 -1607.0217 -1698.7730 -205.9668 -70.4443 67.8559 -12.4658 0 -820.8282597 6.539E-9 1.033E-4 -4.1248558,2.7778627,1.3469932,6.0941764,7.2206023,-0.7540176 C01 [X(C12H15N1O4)] -1.806627 1.3971923 1.363318 @ 0.000380346 0.000111174 -0.000086388 0.000097099 -0.000077164 -0.000068572 -0.000039427 0.000044833 0.000051475 -0.000061239 0.000009913 0.000037194 -0.000142735 0.000042598 0.000068962 0.000023324 0.000048990 -0.000067391 -0.000060325 -0.000107458 0.000091347 0.000007321 -0.000006163 0.000024833 -0.000104032 0.000027029 0.000054214 0.000060392 0.000017904 0.000005587 0.000103110 -0.000053329 -0.000061569 -0.000426985 -0.000019303 0.000094104 -0.000183952 0.000093800 0.000138099 -0.000098654 0.000039639 0.000075434 0.000459726 -0.000247699 -0.000335107 0.000133536 0.000053435 -0.000009879 -0.000132920 0.000055636 0.000087151 0.000001058 0.000015102 0.000029875 0.000014869 -0.000018744 -0.000004233 -0.000000240 0.000048906 0.000004936 0.000007375 -0.000024167 -0.000024609 0.000004089 0.000018581 0.000002360 0.000010877 -0.000005094 -0.000015876 -0.000017168 -0.000021470 -0.000014663 -0.000030155 -0.000034319 -0.000044553 -0.000000628 -0.000071122 -0.000002230 -0.000030901 0.000032864 0.000067355 -0.000035124 0.000029161 -0.000055562 0.000008528 -0.000013482 -0.000011383 0.000002596 -0.000002392 -0.000013743 0.000015596 0.000007725 -0.000006741 0.000034647 0.000004615 -0.000010430 222.1326999999999 AuxInfo=1/0/N:10,8,6,7,16,14,17,9,13,11,15,12,5,2,3,4,1/E:(15,16)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:32OO1O1O1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s1s7;s8;;s1s2s11;s11;s11;s5s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000235657 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:10,8,6,7,16,14,17,9,13,11,15,12,5,2,3,4,1/E:(15,16)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:32OO1O1O1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s1s7;s8;;s1s2s11;s11;s11;s5s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20809.inp" -scrdir="/scratch/" chk=000235657-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 000235657 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000456 0.000109 0.105717 0.030182 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.634882e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1110.9794217022 200 468 200 63 63 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 32 32 32 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 0 0 0 222.1326999999999 AuxInfo=1/0/N:10,8,6,7,16,14,17,9,13,11,15,12,5,2,3,4,1/E:(15,16)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:32OO1O1O1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s1s7;s8;;s1s2s11;s11;s11;s5s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336296 0.000000 7.198600 6.456455 0.000000 6.402259 5.002786 2.280396 0.000000 6.154630 5.214432 1.291091 1.289150 0.000000 3.872082 4.544707 10.615950 9.401644 9.465565 0.000000 2.499601 3.368000 9.136236 8.046636 8.019073 1.547393 0.000000 5.071656 5.570399 11.409820 10.177124 10.277095 1.546320 2.573661 0.000000 1.497042 2.772920 8.552334 7.522711 7.439948 2.545591 1.533959 3.930941 0.000000 6.408954 6.855822 12.885462 11.570976 11.728122 2.573184 3.953612 1.543669 5.118749 0.000000 2.392575 2.439477 4.806104 4.189124 3.785352 5.991521 4.512312 6.988200 3.780273 8.425298 0.000000 1.393506 1.254838 6.123756 5.092822 4.986412 4.634075 3.241619 5.718895 2.457808 7.092464 1.497355 0.000000 3.690528 2.877743 3.648141 2.775278 2.493683 7.027329 5.585929 7.939625 4.946326 9.372941 1.414632 2.493550 0.000000 2.767628 3.712401 5.016936 5.024644 4.285998 6.505437 5.008674 7.492902 4.263240 8.941766 1.419147 2.552412 2.455531 0.000000 4.816338 4.282543 2.382519 2.384054 1.489226 8.304694 6.817990 9.177313 6.184164 10.645359 2.424070 3.782234 1.406766 2.796779 0.000000 4.179670 4.891947 4.180267 4.808083 3.783905 7.886259 6.373958 8.810287 5.675137 10.283446 2.454178 3.840593 2.838862 1.412062 2.424777 0.000000 5.042251 5.136217 2.770619 3.652469 2.496580 8.707703 7.181985 9.591006 6.517519 11.082095 2.839220 4.336135 2.471281 2.449176 1.412538 1.410396 0.000000 4.140398 5.223614 11.189636 10.103901 10.076252 1.110086 2.187127 2.179407 2.778848 2.794508 6.443435 5.138890 7.599471 6.777692 8.832516 8.157751 9.105556 0.000000 4.190538 4.410064 10.753630 9.357794 9.548707 1.109653 2.186528 2.178136 2.777301 2.801658 6.211367 4.753801 7.128802 6.902681 8.476078 8.301557 9.018394 1.778532 0.000000 2.693970 4.019072 9.172957 8.318622 8.144968 2.185285 1.107365 2.813891 2.167340 4.248541 4.611732 3.602154 5.776617 4.830759 6.871023 6.122039 7.047091 2.538312 3.101510 0.000000 2.772738 2.880478 8.635277 7.392394 7.481534 2.184046 1.106103 2.810782 2.167015 4.251358 4.282188 3.027296 5.141011 5.007116 6.406324 6.314874 6.935439 3.100774 2.537935 1.785189 0.000000 5.167845 5.979218 11.430569 10.383566 10.366727 2.179010 2.793486 1.108958 4.217944 2.181724 7.046927 5.925076 8.067189 7.371247 9.209155 8.625477 9.484300 2.535768 3.092289 2.577258 3.126175 0.000000 5.214928 5.292382 11.016965 9.671651 9.867347 2.177892 2.800084 1.108567 4.220479 2.182037 6.845735 5.603445 7.636924 7.496121 8.879874 8.772162 9.412277 3.092420 2.526083 3.141963 2.581651 1.775164 0.000000 2.123802 2.443803 8.617651 7.362006 7.439614 2.842021 2.190929 4.272135 1.104804 5.308520 4.021064 2.575647 4.984389 4.763193 6.308942 6.152535 6.830360 3.189419 2.621027 3.095257 2.504854 4.798631 4.443357 0.000000 2.056795 3.759141 9.213028 8.346922 8.162585 2.817440 2.197023 4.260350 1.102665 5.279204 4.421198 3.277632 5.691069 4.624606 6.835123 6.002789 6.996510 2.595053 3.142274 2.538944 3.099389 4.450748 4.790965 1.812195 0.000000 6.646918 6.807534 13.036024 11.571821 11.832501 2.841185 4.282438 2.198598 5.279817 1.106201 8.622456 7.211772 9.487894 9.273469 10.817639 10.643233 11.365765 3.156702 2.616728 4.817350 4.479115 3.108450 2.547906 5.237367 5.500594 0.000000 6.607872 7.355711 13.388060 12.175280 12.253092 2.840207 4.276463 2.198318 5.275665 1.106245 8.782306 7.464151 9.838034 9.170475 11.089614 10.520266 11.424256 2.607748 3.167900 4.466003 4.814283 2.547884 3.108384 5.541593 5.202764 1.786028 0.000000 7.263967 7.643844 13.498916 12.186736 12.359278 3.535982 4.769697 2.201828 6.058957 1.105127 9.172959 7.894007 10.073665 9.680899 11.314819 10.981405 11.753128 3.811187 3.816133 4.935855 4.937508 2.527666 2.528867 6.290744 6.268408 1.786211 1.786583 0.000000 4.060152 2.566455 3.994715 2.456054 2.714073 6.988325 5.651658 7.862067 5.084226 9.239514 2.183657 2.695192 1.093586 3.449731 2.182002 3.932433 3.460907 7.665573 6.945357 6.012827 5.060539 8.116681 7.451787 4.919110 5.946314 9.245167 9.790691 9.926228 0.000000 2.397159 4.013705 6.089634 6.090964 5.378995 5.996049 4.562641 7.014136 3.800287 8.419948 2.169919 2.760953 3.437474 1.093116 3.889770 2.185097 3.444201 6.120186 6.496432 4.258195 4.786865 6.818156 7.166209 4.480924 3.950655 8.821562 8.537700 9.180535 4.342540 0.000000 4.819720 5.852195 4.838638 5.777823 4.665153 8.448851 6.965885 9.353720 6.281479 10.811406 3.444996 4.724832 3.933185 2.175531 3.420034 1.094328 2.171525 8.613144 8.952262 6.582359 7.023560 9.068694 9.401418 6.865465 6.457470 11.246394 10.966414 11.497613 5.026760 2.519433 0.000000 6.114987 6.201340 2.420009 3.968715 2.688586 9.777327 8.245465 10.630165 7.597287 12.131776 3.931879 5.428392 3.448503 3.452463 2.170001 2.196495 1.093117 10.164624 10.105988 8.064764 7.992170 10.484433 10.439519 7.919303 8.045558 12.435660 12.472067 12.780289 4.345853 4.367278 2.534041 0.000000 C12H15NO4 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 0 0 0 222.1326999999999 AuxInfo=1/0/N:10,8,6,7,16,14,17,9,13,11,15,12,5,2,3,4,1/E:(15,16)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:32OO1O1O1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s1s7;s8;;s1s2s11;s11;s11;s5s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2330641 0.1418433 0.1333455 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= 8778 NPrTT= 44953 LenC2= 7200 LenP2D= 23221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.43D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 186 186 186 186 186 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -820.341344574198 -820.377913456943 -0.036568882745 -818.140138753160 2.237774703783 -820.535188460861 -2.395049707701 -820.437789650668 0.097398810193 -820.745332946913 -0.307543296245 -820.680138425737 0.065194521176 -820.770873040792 -0.090734615055 -820.826737333528 -0.055864292737 -820.827740779877 -0.001003446349 -820.828198707803 -0.000457927926 -820.828275068254 -0.000076360451 -820.828315128455 -0.000040060201 -820.828356107308 -0.000040978853 -820.828383712613 -0.000027605305 -820.828391233592 -0.000007520980 -820.828242814263 0.000148419329 -820.828242863582 -0.000000049319 -820.828242909360 -0.000000045777 -820.828242918649 -0.000000009290 -820.828243005874 -0.000000087225 -820.828243010021 -0.000000004147 -820.828243010324 -0.000000000304 -820.828243010375 -0.000000000051 -820.828243010372 0.000000000003 -820.828243010 25 8.169735657309e+02 -4.138709225977e+03 1.389927995534e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084810. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.72D-15 1.01D-09 XBig12= 4.26D+02 1.08D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.72D-15 1.01D-09 XBig12= 4.61D+02 7.16D+00. 96 vectors produced by pass 2 Test12= 8.72D-15 1.01D-09 XBig12= 1.02D+00 1.16D-01. 96 vectors produced by pass 3 Test12= 8.72D-15 1.01D-09 XBig12= 9.04D-04 3.23D-03. 60 vectors produced by pass 4 Test12= 8.72D-15 1.01D-09 XBig12= 1.62D-07 3.72D-05. 12 vectors produced by pass 5 Test12= 8.72D-15 1.01D-09 XBig12= 1.64D-11 5.22D-07. 2 vectors produced by pass 6 Test12= 8.72D-15 1.01D-09 XBig12= 3.79D-15 8.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 458 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.231 -4.376 153.433 -16.952 -10.551 91.886 372.606 9.978 366.396 -54.023 -48.060 152.603 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1606.800S 2017-12-17T04:56:33.000+01:00 -18.81998 -18.80734 -18.80708 -18.77421 -14.21780 -10.04561 -9.98738 -9.96437 -9.95818 -9.95226 -9.94996 -9.94841 -9.94646 -9.90650 -9.90322 -9.89854 -9.88662 -1.11682 -1.02094 -0.96163 -0.94413 -0.83083 -0.75793 -0.73937 -0.72712 -0.69395 -0.65544 -0.63911 -0.60118 -0.56777 -0.56004 -0.52667 -0.51725 -0.50297 -0.47543 -0.46773 -0.46488 -0.46085 -0.43752 -0.42877 -0.42312 -0.41959 -0.41159 -0.39874 -0.38192 -0.37851 -0.36261 -0.35927 -0.35478 -0.34681 -0.33322 -0.32241 -0.30399 -0.29846 -0.29604 -0.28694 -0.27640 -0.27252 -0.26532 -0.26386 -0.26300 -0.24566 -0.24395 -0.14533 -0.10822 -0.06287 -0.01482 0.03215 0.05328 0.07526 0.07937 0.08267 0.09538 0.09957 0.11335 0.12131 0.12702 0.12811 0.13496 0.14039 0.14849 0.15259 0.15897 0.16306 0.17059 0.17400 0.17588 0.18404 0.19039 0.20843 0.20930 0.21211 0.21880 0.22730 0.22905 0.23579 0.24194 0.24962 0.26785 0.26959 0.27518 0.28433 0.29065 0.29611 0.30104 0.30818 0.31024 0.31501 0.32097 0.33383 0.33830 0.34650 0.35554 0.35714 0.36512 0.37057 0.37160 0.39017 0.40035 0.40946 0.42362 0.43262 0.43731 0.45487 0.45920 0.46750 0.48200 0.48933 0.49997 0.51686 0.52857 0.53753 0.55760 0.57384 0.58348 0.59531 0.62175 0.62673 0.64917 0.66521 0.67254 0.69561 0.72301 0.72893 0.75068 0.78595 0.80831 0.82173 0.82250 0.85192 0.86384 0.89422 0.91116 0.91320 0.93643 0.95118 0.95790 0.97659 0.98835 0.99422 1.00498 1.02157 1.04453 1.07166 1.07694 1.08308 1.12762 1.13287 1.14178 1.16181 1.18552 1.20762 1.22046 1.27232 1.29034 1.30280 1.36694 1.43194 1.44061 1.53913 1.68100 1.73382 1.76050 22.23836 22.47106 22.47169 22.52076 22.54985 22.57177 22.60592 22.62515 22.64838 22.66071 22.66835 22.74068 31.33472 41.44170 41.50523 41.54287 41.54831 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 30 31 32 O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.281113 -0.241187 -0.203613 -0.194235 0.023218 -0.344795 -0.367946 -0.354760 -0.307071 -0.691731 0.247979 0.200024 -0.460002 -0.338000 0.382182 -0.180370 -0.350429 0.186562 0.197407 0.206035 0.231883 0.196438 0.202724 0.234643 0.224651 0.212363 0.209606 0.219612 0.322515 0.281813 0.244221 0.291376 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 O O O N C C C C C C C C C C C C -0.281113 -0.241187 -0.203613 -0.194235 0.023218 0.039174 0.069973 0.044402 0.152223 -0.050150 0.247979 0.200024 -0.137488 -0.056187 0.382182 0.063850 -0.059053 0.00000 -1.81197998e+00 1.94062997e+00 -1.59116385e-01 2.27231315e+02 -4.37615544e+00 1.53432931e+02 -1.69515734e+01 -1.05514585e+01 9.18855183e+01 -10.2197 -4.0670 -0.0010 -0.0008 -0.0004 6.4051 23.2336 27.2143 33.9085 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 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|A|A|A|A|A|A|A|A|A 23.0746 26.9091 33.6886 55.3733 59.3727 85.7346 119.2512 128.4171 131.9702 159.1131 180.7513 212.3108 225.3016 261.6855 307.2543 326.6619 372.4777 391.2236 423.0461 452.5694 470.9962 498.7846 539.6823 643.8686 655.1355 681.6280 696.4710 732.2291 739.4904 747.7956 773.1610 819.4693 830.2006 853.5910 886.7808 929.7208 965.4894 971.0702 975.6665 989.5440 1012.2569 1013.6352 1055.6089 1071.0776 1075.8758 1084.2518 1086.8363 1119.5095 1166.2548 1174.4061 1211.8968 1213.1620 1241.7182 1251.8035 1272.8384 1282.0747 1287.6597 1298.6655 1321.1037 1356.3256 1372.0153 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