Gaussian 09 GINC-KIMIK2062 CBGUSER 000069419 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 114.081 0 1 AuxInfo=1/0/N:8,6,4,3,5,7,9,2,1/CRV:7.3,8.2/rA:24ON2CCCCCCC3HHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4975.inp" -scrdir="/scratch/" chk=000069419.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000069419 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 2 24 9 4 5 10 11 6 12 13 7 14 15 8 16 17 9 18 19 20 21 22 23 1.397 0.9721 1.2908 1.5318 1.5323 1.0969 1.0971 1.5292 1.0971 1.0972 1.5272 1.0973 1.0973 1.5213 1.096 1.0961 1.5042 1.0955 1.0955 1.0945 1.0947 1.0947 1.1049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 4 4 4 5 5 10 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 20 20 21 2 2 7 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 24 9 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 7 23 23 101.5927 108.4845 113.3407 109.1346 109.0317 109.1877 109.125 106.8143 113.3845 109.165 108.8281 109.192 109.3133 106.7435 112.3312 109.5217 109.482 109.5791 109.3857 106.3627 111.3583 109.7874 109.7913 109.4248 109.1171 107.2688 111.0583 110.6533 109.8552 109.5407 107.4555 108.1803 110.2358 111.0282 110.9892 108.0673 108.0968 108.3175 120.7202 122.1561 117.1177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 1 1 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 18 18 19 19 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 2 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 7 23 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 2 23 2 23 2 23 -179.9943 179.773 -1.1479 179.0484 57.0797 -59.0713 -59.0403 178.991 62.8399 57.2918 -64.6769 179.172 -179.5712 58.4229 -57.8392 58.5472 -63.4587 -179.7208 -57.8667 -179.8727 63.8652 177.0249 -61.6298 56.0643 -61.0215 60.3238 178.0179 55.4158 176.7611 -65.5448 179.2571 57.3757 -62.0061 -58.7695 179.3491 59.9673 57.4703 -64.4111 176.2071 179.864 -60.4113 60.1274 58.3075 178.0323 -61.429 -58.7815 60.9433 -178.518 -123.552 57.324 -1.0243 179.8516 116.2764 -62.8476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 17625 LenC2= 3254 LenP2D= 11228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.78D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00343 0.00352 0.00398 0.00481 0.00686 0.01334 0.02197 0.03464 0.03466 0.03548 0.03560 0.03834 0.04268 0.04803 0.04816 0.04842 0.04883 0.05452 0.05536 0.05611 0.08291 0.08406 0.08425 0.08441 0.09413 0.12175 0.12252 0.12260 0.12281 0.12800 0.15143 0.15993 0.16001 0.16138 0.16982 0.20881 0.21875 0.21902 0.21923 0.22182 0.22459 0.22940 0.29226 0.29341 0.29568 0.29751 0.31186 0.31904 0.33266 0.33971 0.33989 0.33997 0.34002 0.34019 0.34080 0.34128 0.34155 0.34174 0.34234 0.34257 0.34276 0.34648 0.44146 0.52575 0.71920 RFO step: Lambda=-3.40689271D-07. 1 2 3 0.00226351 0.00000450 0.00000000 0.00000360 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.79294 1.87387 2.47437 2.92021 2.91976 2.09808 2.09732 2.92151 2.09742 2.09801 2.93415 2.09683 2.09345 2.91772 2.09607 2.09609 2.84871 2.08938 2.09804 2.08907 2.09092 2.09070 2.08632 1.78299 1.91697 1.97363 1.90783 1.90775 1.90841 1.90734 1.85513 1.97592 1.90873 1.90887 1.90631 1.90580 1.85426 1.96106 1.90923 1.91506 1.91162 1.90487 1.85921 1.97091 1.90497 1.90531 1.91190 1.91266 1.85443 1.96231 1.92370 1.89571 1.90566 1.90360 1.87049 1.94668 1.93738 1.93631 1.88129 1.88159 1.87783 2.08878 2.11898 2.07534 -3.13830 3.13134 0.00430 3.13984 1.00993 -1.01400 -1.01296 3.14032 1.11639 1.01088 -1.11903 3.14023 3.13806 1.01106 -1.02261 1.00800 -1.11900 3.13051 -1.01593 3.14025 1.10658 3.14089 -1.01134 1.00871 -1.01104 1.11992 3.13997 1.00982 3.14078 -1.12236 -3.09854 1.05413 -0.99022 -0.97291 -3.10342 1.13541 1.05633 -1.07418 -3.11853 3.13719 -1.04772 1.03927 1.01013 3.10840 -1.08779 -1.01795 1.08032 -3.11587 -2.13075 0.99665 0.00996 3.13736 2.04866 -1.10712 -0.00007 0.00001 -0.00008 0.00002 0.00001 0.00003 0.00003 0.00001 0.00004 0.00003 -0.00006 0.00003 0.00005 0.00005 0.00002 0.00002 0.00012 0.00000 0.00002 0.00004 0.00003 0.00002 0.00005 0.00003 0.00006 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00010 0.00002 0.00005 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00007 0.00003 -0.00010 -0.00006 0.00012 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00006 -0.00004 0.00004 -0.00001 0.00006 -0.00017 -0.00001 0.00003 0.00008 0.00005 0.00001 0.00001 0.00006 0.00000 0.00000 0.00007 0.00002 0.00001 0.00013 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00003 -0.00005 0.00014 0.00008 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 0.00009 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 0.00003 -0.00003 -0.00004 0.00005 0.00000 -0.00002 0.00009 -0.00004 -0.00006 0.00001 0.00000 -0.00001 -0.00004 0.00006 0.00001 -0.00007 0.00006 -0.00001 0.00009 0.00002 0.00001 -0.00004 -0.00005 -0.00003 0.00003 0.00002 -0.00003 -0.00092 0.00137 -0.00099 -0.00013 -0.00015 -0.00013 -0.00011 -0.00013 -0.00010 -0.00013 -0.00015 -0.00013 -0.00002 -0.00008 -0.00002 -0.00006 -0.00012 -0.00006 -0.00002 -0.00008 -0.00002 -0.00028 -0.00023 -0.00030 -0.00024 -0.00020 -0.00027 -0.00029 -0.00024 -0.00031 -0.00031 -0.00023 -0.00026 -0.00029 -0.00021 -0.00024 -0.00028 -0.00021 -0.00023 -0.00008 -0.00007 -0.00009 -0.00010 -0.00008 -0.00010 -0.00009 -0.00007 -0.00010 -0.00122 0.00108 -0.00123 0.00107 -0.00124 0.00106 0.00017 -0.00002 -0.00017 -0.00007 -0.00004 0.00005 0.00008 -0.00005 0.00009 0.00008 -0.00031 0.00005 0.00012 -0.00004 0.00003 0.00002 0.00039 -0.00002 0.00000 0.00009 0.00005 0.00005 0.00014 0.00024 0.00011 -0.00027 0.00003 0.00007 0.00007 0.00004 0.00010 -0.00008 -0.00007 0.00002 0.00002 0.00005 0.00007 0.00004 0.00008 0.00006 -0.00004 -0.00004 -0.00012 -0.00036 0.00013 0.00027 -0.00011 -0.00011 0.00022 -0.00041 -0.00002 0.00037 0.00010 -0.00037 0.00037 -0.00016 0.00003 0.00004 -0.00007 0.00000 0.00016 0.00032 0.00021 -0.00054 -0.00167 0.00128 0.00191 0.00111 0.00119 0.00114 0.00104 0.00112 0.00107 0.00120 0.00128 0.00123 0.00191 0.00187 0.00193 0.00201 0.00197 0.00203 0.00183 0.00180 0.00186 0.00201 0.00172 0.00220 0.00188 0.00159 0.00207 0.00200 0.00171 0.00219 0.00080 0.00097 0.00032 0.00090 0.00107 0.00042 0.00071 0.00089 0.00024 0.00125 0.00108 0.00133 0.00141 0.00124 0.00149 0.00127 0.00110 0.00135 0.00259 0.00199 0.00236 0.00176 0.00265 0.00205 0.00000 -0.00003 -0.00014 0.00001 0.00001 0.00006 0.00009 0.00001 0.00009 0.00008 -0.00024 0.00006 0.00012 0.00009 0.00004 0.00003 0.00037 -0.00001 0.00001 0.00010 0.00006 0.00005 0.00017 0.00020 0.00025 -0.00020 0.00003 0.00004 0.00005 0.00001 0.00009 0.00002 -0.00008 0.00000 -0.00001 0.00002 0.00006 0.00007 0.00005 0.00003 0.00001 -0.00004 -0.00014 -0.00026 0.00008 0.00021 -0.00010 -0.00011 0.00020 -0.00046 0.00004 0.00037 0.00003 -0.00031 0.00036 -0.00007 0.00005 0.00005 -0.00011 -0.00005 0.00013 0.00035 0.00023 -0.00056 -0.00259 0.00266 0.00092 0.00098 0.00104 0.00102 0.00093 0.00099 0.00096 0.00107 0.00113 0.00111 0.00189 0.00179 0.00191 0.00195 0.00186 0.00198 0.00181 0.00172 0.00184 0.00173 0.00149 0.00190 0.00164 0.00140 0.00180 0.00171 0.00147 0.00188 0.00049 0.00074 0.00007 0.00061 0.00086 0.00019 0.00043 0.00068 0.00001 0.00117 0.00101 0.00124 0.00131 0.00116 0.00138 0.00118 0.00103 0.00125 0.00137 0.00307 0.00114 0.00283 0.00141 0.00311 2.79294 1.87383 2.47423 2.92022 2.91977 2.09814 2.09741 2.92152 2.09751 2.09809 2.93391 2.09689 2.09357 2.91782 2.09611 2.09612 2.84909 2.08937 2.09806 2.08918 2.09098 2.09075 2.08649 1.78319 1.91722 1.97343 1.90785 1.90779 1.90846 1.90735 1.85522 1.97594 1.90865 1.90887 1.90630 1.90581 1.85432 1.96113 1.90928 1.91509 1.91163 1.90483 1.85907 1.97065 1.90505 1.90552 1.91181 1.91255 1.85463 1.96185 1.92373 1.89608 1.90569 1.90330 1.87085 1.94661 1.93743 1.93635 1.88118 1.88154 1.87796 2.08913 2.11921 2.07478 -3.14089 3.13400 0.00523 3.14082 1.01097 -1.01298 -1.01203 3.14131 1.11736 1.01195 -1.11790 3.14134 3.13995 1.01286 -1.02070 1.00996 -1.11714 3.13248 -1.01412 -3.14121 1.10841 -3.14057 -1.00985 1.01061 -1.00940 1.12132 -3.14141 1.01153 -3.14094 -1.12048 -3.09806 1.05487 -0.99016 -0.97230 -3.10256 1.13560 1.05676 -1.07350 -3.11853 3.13836 -1.04671 1.04051 1.01143 3.10955 -1.08641 -1.01677 1.08135 -3.11462 -2.12937 0.99973 0.01109 3.14019 2.05007 -1.10402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000031 0.007996 0.002263 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.197966e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 2 24 9 4 5 10 11 6 12 13 7 14 15 8 16 17 9 18 19 20 21 22 23 1.478 0.9916 1.3094 1.5453 1.5451 1.1103 1.1099 1.546 1.1099 1.1102 1.5527 1.1096 1.1078 1.544 1.1092 1.1092 1.5075 1.1057 1.1102 1.1055 1.1065 1.1064 1.104 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001 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 2 1 4 4 4 5 5 10 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 20 20 21 2 2 7 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 24 9 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 7 23 23 102.158 109.8343 113.0805 109.3105 109.3062 109.344 109.2823 106.2911 113.2121 109.362 109.3703 109.2234 109.1941 106.2413 112.3604 109.3906 109.725 109.5279 109.141 106.5249 112.925 109.1467 109.1662 109.5439 109.5873 106.251 112.4319 110.2197 108.616 109.1864 109.0684 107.1712 111.5363 111.0036 110.9423 107.7899 107.8069 107.5917 119.6781 121.4084 118.9084 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 24 1 1 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 18 18 19 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 2 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 7 23 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 2 23 2 23 2 -179.8112 179.4126 0.2466 179.8993 57.8647 -58.0978 -58.0383 179.9271 63.9646 57.9191 -64.1156 179.9219 179.7978 57.9297 -58.5915 57.7542 -64.1139 179.3649 -58.2085 -180.0767 63.4021 -180.0405 -57.9454 57.7949 -57.9285 64.1667 -180.093 57.8581 -180.0467 -64.3064 -177.5335 60.3972 -56.7356 -55.7435 -177.8128 65.0544 60.5232 -61.5461 -178.6789 179.7478 -60.0301 59.5458 57.876 178.0981 -62.326 -58.3242 61.8979 -178.5262 -122.0829 57.104 0.5704 179.7573 117.3796 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 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-0.14446 -0.03365 -0.06447 0.03415 0.10871 0.02681 -0.03495 -0.10716 0.05680 0.03975 -0.00995 -0.17433 0.10236 -0.13668 -0.15479 -0.09964 0.25229 -0.09853 -0.04334 -0.00837 -0.00489 -0.00211 -0.00583 -0.01111 0.00905 -0.00013 0.00983 -0.05032 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 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13243 0.85930 0.96121 0.92317 1.00220 1.23325 1.18288 0.25130 0.46320 0.39903 1.16015 0.82989 0.93100 0.76813 0.83047 0.87502 1.09181 0.04767 0.21824 0.27456 1.17427 0.81421 0.72599 0.60203 0.86514 0.88684 0.92122 0.04260 0.14033 0.19916 1.17427 0.81422 0.72657 0.59640 0.86704 0.88526 0.91970 0.03799 0.14338 0.19315 1.17427 0.81422 0.72669 0.60114 0.86012 0.88784 0.92504 0.04349 0.14093 0.20905 1.17426 0.81426 0.72652 0.58807 0.86330 0.88973 0.92206 0.05109 0.13692 0.20277 1.17423 0.81421 0.72912 0.61364 0.86125 0.89282 0.94246 0.07004 0.13349 0.20842 1.17422 0.81433 0.72686 0.66914 0.89684 0.90317 0.92242 0.17414 0.18816 0.23002 1.17442 0.81407 0.77313 0.46115 0.87543 0.82174 0.88262 0.05984 0.19090 0.15892 0.51887 0.28745 0.51878 0.28276 0.51875 0.28570 0.51875 0.29037 0.51876 0.28287 0.51762 0.26504 0.51936 0.27827 0.51943 0.28051 0.51438 0.26000 0.51511 0.27458 0.51613 0.26567 0.51557 0.27250 0.51557 0.27202 0.50825 0.26581 0.49586 0.13758 0.7846 0.1703 0.1158 0.8112 -56.2631 -58.2362 -55.7386 0.8985 2.8267 1.3815 0.4829 -1.4902 1.0074 0.8985 2.8267 1.3815 -83.2229 2.1619 1.1393 -9.0870 -1.6306 -27.9250 -13.0614 -1.2424 -0.8519 -5.8149 -3185.0918 -196.8089 -120.7283 75.7028 181.5805 8.0481 6.4201 -0.1791 0.0822 -641.8594 -588.4093 -48.1237 34.2103 2.7945 8.9918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,6,4,3,5,7,9,2,1/CRV:7.3,8.2/rA:24ON2CCCCCCC3HHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.477961 0.000000 6.106689 4.860772 0.000000 7.214417 6.085439 1.545310 0.000000 4.672767 3.555465 1.545071 2.578223 0.000000 8.613145 7.395736 2.580951 1.545998 3.962056 0.000000 3.718784 2.437533 2.573595 3.960018 1.552686 5.154515 0.000000 9.771880 8.641338 3.959377 2.575583 5.153799 1.543993 6.498252 0.000000 2.282997 1.309379 3.916221 5.121161 2.543544 6.463070 1.507474 7.696594 0.000000 6.462324 5.229549 1.110258 2.180682 2.180906 2.810688 2.796741 4.249217 4.187380 0.000000 6.290315 4.920667 1.109856 2.180327 2.179808 2.809527 2.799230 4.248796 4.213949 1.776450 0.000000 7.154071 6.075895 2.181090 1.109909 2.806913 2.179897 4.252833 2.802208 5.256503 3.096629 2.536809 0.000000 7.307285 6.329890 2.181427 1.110219 2.808994 2.179745 4.252168 2.801314 5.236612 2.536339 3.096583 1.775882 0.000000 4.810256 3.954813 2.181014 2.807683 1.109593 4.251269 2.189478 5.271989 2.763839 2.537618 3.095822 3.130066 2.581188 0.000000 4.567279 3.525435 2.184001 2.817396 1.107807 4.258655 2.183134 5.282226 2.794206 3.098174 2.535748 2.590431 3.144330 1.776988 0.000000 8.741701 7.432730 2.807142 2.178371 4.247391 1.109195 5.268506 2.181754 6.645235 3.132663 2.578777 2.532979 3.093441 4.783013 4.446441 0.000000 8.866530 7.640529 2.806273 2.178630 4.247993 1.109203 5.266695 2.182320 6.628494 2.578920 3.129273 3.093622 2.533948 4.443049 4.789675 1.774611 0.000000 3.978547 2.520899 2.831450 4.271479 2.195444 5.302472 1.105651 6.704728 2.142537 3.155832 2.603218 4.462096 4.806072 3.107224 2.533406 5.181980 5.479296 0.000000 4.308459 3.136238 2.779207 4.224495 2.178083 5.244861 1.110236 6.651097 2.144448 2.541300 3.099433 4.765984 4.424202 2.542008 3.091675 5.419465 5.120146 1.783226 0.000000 10.738570 9.554657 4.779037 3.539212 6.094211 2.204353 7.351269 1.105490 8.624476 4.938603 4.936242 3.817627 3.818960 6.262918 6.270661 2.528503 2.531998 7.483498 7.426579 0.000000 9.883938 8.856624 4.283653 2.844423 5.314500 2.198373 6.718795 1.106468 7.815468 4.472185 4.814467 3.167679 2.617193 5.198376 5.506929 3.108307 2.547442 7.093293 6.814818 1.787125 0.000000 9.765706 8.671660 4.280476 2.839651 5.308902 2.197509 6.715742 1.106352 7.824531 4.812154 4.471203 2.613038 3.159955 5.488016 5.203454 2.548607 3.108149 6.860834 7.040056 1.787225 1.785563 0.000000 2.427901 2.107146 4.340519 5.373705 2.902298 6.780321 2.258419 7.910430 1.104034 4.526329 4.867130 5.552246 5.257757 2.676608 3.212643 7.126473 6.898855 3.134440 2.628057 8.880481 7.874915 8.070711 0.000000 0.991608 1.945500 6.757563 7.890788 5.382029 9.254448 4.373033 10.430198 3.063687 7.160203 6.807066 7.763135 8.075961 5.645505 5.180522 9.288063 9.549924 4.412805 5.001710 11.378551 10.613861 10.371797 3.383666 0.000000 8.2307313 0.3604580 0.3544113 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= 117 117 117 117 117 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 3570 NPrTT= 17625 LenC2= 3238 LenP2D= 11147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.95D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 117 117 117 117 117 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -404.867543708542 -404.933817239250 -0.066273530708 -405.085314012104 -0.151496772855 -405.094052315444 -0.008738303339 -405.110119538342 -0.016067222898 -405.111274524839 -0.001154986498 -405.111361716602 -0.000087191762 -405.111364876099 -0.000003159497 -405.111455613932 -0.000090737833 -405.111455660816 -0.000000046884 -405.111455683426 -0.000000022610 -405.111455704626 -0.000000021200 -405.111455713878 -0.000000009251 -405.111455713910 -0.000000000033 -405.111455713919 -0.000000000009 -405.111455713922 -0.000000000003 -405.111455714 16 4.036084806425e+02 -1.800743987037e+03 5.635623377768e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27400138. IVT= 63238 IEndB= 63238 NGot= 402653184 MDV= 376232517 LenX= 376232517 LenY= 376217676 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.08696951e-01 6.69885998e-02 4.55483967e-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 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032204105 -0.021689646 0.012452757 0.020922666 0.016388868 -0.014156638 0.000035845 -0.002812542 0.000242404 -0.004111891 0.004253630 -0.000411609 0.006021009 -0.000196301 -0.001016542 -0.002629418 -0.002997244 0.001662725 -0.010772091 -0.004286722 -0.000000804 0.005861464 0.001319577 -0.001299707 0.024440562 0.008712287 0.011389587 0.000877390 0.006848307 0.004829492 -0.000482176 0.004313066 -0.006890538 -0.000568066 -0.006612953 -0.004637191 0.000970161 -0.004259732 0.007089603 0.000444134 -0.003679802 0.007107643 -0.000937793 -0.005042145 -0.004694785 -0.000886907 0.004292485 -0.006848966 -0.000402066 0.007149167 0.004092251 -0.000417970 0.003403872 -0.005150248 0.003548813 0.007876662 0.005004949 0.007984265 0.001225732 -0.000944551 0.000774065 -0.003402705 0.006390884 0.000169406 -0.006189267 -0.003950380 -0.001849415 -0.001396061 -0.001208567 -0.016787882 -0.003218531 -0.009051771 0.032204105 0.008211326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -405.118953766719 -405.119016494795 -0.000062728075 -405.119016495022 -0.000000000228 -405.119016669899 -0.000000174876 -405.119125705593 -0.000109035694 -405.119125754469 -0.000000048876 -405.119125737537 0.000000016932 -405.119125766869 -0.000000029333 -405.119125767686 -0.000000000817 -405.119125767796 -0.000000000110 -405.119125767802 -0.000000000007 -405.119125768 11 4.030143951167e+02 -1.786700293688e+03 5.569273687802e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27398277. IVT= 63238 IEndB= 63238 NGot= 402653184 MDV= 376232517 LenX= 376232517 LenY= 376217676 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= 7260 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 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 -18.789933 -14.046382 -9.933071 -9.905483 -9.897227 -9.891420 -9.889144 -9.888160 -9.879835 -0.967605 -0.794136 -0.728903 -0.696393 -0.646853 -0.585943 -0.529210 -0.515247 -0.498689 -0.470343 -0.425994 -0.397748 -0.388321 -0.380556 -0.368404 -0.353673 -0.344653 -0.336692 -0.325375 -0.310037 -0.302171 -0.285937 -0.283470 -0.275363 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11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13254 0.85925 0.96503 0.93765 0.97641 1.24059 1.15547 0.27126 0.49231 0.40334 1.16031 0.82977 0.93805 0.80178 0.80477 0.85497 1.07698 0.06062 0.23960 0.27986 1.17431 0.81423 0.72462 0.61644 0.85730 0.88020 0.91499 0.04277 0.13980 0.19169 1.17432 0.81424 0.72503 0.61227 0.85791 0.87856 0.91347 0.04023 0.14188 0.19466 1.17432 0.81424 0.72528 0.61855 0.84871 0.88018 0.91967 0.04625 0.14013 0.21082 1.17431 0.81429 0.72473 0.60639 0.85277 0.88089 0.91536 0.05054 0.14027 0.19486 1.17427 0.81423 0.72742 0.63168 0.85151 0.88713 0.93715 0.06710 0.13966 0.19744 1.17426 0.81436 0.72498 0.68437 0.88707 0.89606 0.91602 0.17348 0.19224 0.23160 1.17447 0.81409 0.77685 0.46380 0.86929 0.80516 0.88794 0.04448 0.19424 0.15168 0.51332 0.29921 0.51339 0.29260 0.51337 0.29584 0.51334 0.29879 0.51349 0.29190 0.51319 0.27209 0.51407 0.29004 0.51413 0.29092 0.50988 0.26569 0.50848 0.28544 0.51133 0.27249 0.51089 0.27922 0.51090 0.27866 0.50736 0.25781 0.48663 0.14950 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C H H H H H H H H H H H H H H H -0.433851 -0.046713 -0.356345 -0.352572 -0.378143 -0.354402 -0.427588 -0.694432 -0.181988 0.187475 0.194005 0.190797 0.187867 0.194611 0.214718 0.195893 0.194950 0.224433 0.206079 0.216180 0.209886 0.210437 0.234828 0.363873 0.00000 4.68312209e-01 9.83283202e-02 4.39396391e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1903 0.2499 0.1117 1.2214 -58.2590 -58.2248 -55.9404 0.5499 3.0136 1.2692 -0.7843 -0.7500 1.5343 0.5499 3.0136 1.2692 -69.6112 2.4028 0.4031 -8.1766 -2.1386 -29.9304 -12.6973 -1.2231 -1.1436 -5.8039 -3327.8347 -197.3613 -121.1124 72.8061 200.8606 8.4142 7.0386 1.1216 0.1517 -663.8515 -612.1130 -48.1015 34.5191 3.8994 8.7754 0 -405.1191258 8.284E-9 5.76E-5 -0.5830881,-0.5576415,1.1407296,0.4088145,2.2405713,0.943614 C01 [X(C7H15N1O1)] 0.4683122 0.0983283 0.0439396 @ 0.000040693 0.000079077 -0.000042319 0.000019901 -0.000108954 0.000105069 -0.000002067 0.000015437 0.000000759 0.000006519 -0.000021303 0.000000115 -0.000072175 0.000029380 -0.000012143 -0.000056813 0.000077052 0.000001115 0.000168616 0.000178172 0.000042323 -0.000026840 -0.000052942 -0.000010505 -0.000125643 -0.000181509 -0.000213248 0.000010579 0.000007635 0.000033399 -0.000010369 0.000024638 -0.000021950 -0.000002259 -0.000018378 -0.000039280 -0.000002669 -0.000018845 0.000022972 -0.000003000 -0.000024486 0.000022967 -0.000005129 -0.000040033 -0.000025652 0.000001576 -0.000000761 -0.000021597 0.000027456 -0.000004809 0.000026133 -0.000009526 0.000000903 0.000008169 -0.000010736 -0.000007202 0.000053807 0.000038023 0.000019486 -0.000001000 0.000006723 -0.000017174 0.000011006 0.000006065 -0.000001601 -0.000045117 0.000030466 0.000036174 0.000085810 -0.000029391 0.000030042 0.000019166 114.081 AuxInfo=1/0/N:8,6,4,3,5,7,9,2,1/CRV:7.3,8.2/rA:24ON2CCCCCCC3HHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000069419 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:8,6,4,3,5,7,9,2,1/CRV:7.3,8.2/rA:24ON2CCCCCCC3HHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5421.inp" -scrdir="/scratch/" chk=000069419-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000069419 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 2 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 (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| 0.000202 0.000059 0.024324 0.008081 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.534575e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 421.6394234466 120 276 120 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,6,4,3,5,7,9,2,1/CRV:7.3,8.2/rA:24ON2CCCCCCC3HHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.477961 0.000000 6.106689 4.860772 0.000000 7.214417 6.085439 1.545310 0.000000 4.672767 3.555466 1.545070 2.578223 0.000000 8.613145 7.395735 2.580951 1.545997 3.962055 0.000000 3.718784 2.437533 2.573595 3.960018 1.552686 5.154514 0.000000 9.771880 8.641338 3.959377 2.575583 5.153799 1.543994 6.498252 0.000000 2.282997 1.309378 3.916222 5.121161 2.543544 6.463070 1.507475 7.696594 0.000000 6.462324 5.229549 1.110258 2.180682 2.180906 2.810687 2.796741 4.249217 4.187380 0.000000 6.290315 4.920666 1.109856 2.180328 2.179807 2.809527 2.799230 4.248797 4.213948 1.776450 0.000000 7.154071 6.075895 2.181090 1.109910 2.806912 2.179897 4.252833 2.802209 5.256503 3.096629 2.536809 0.000000 7.307286 6.329891 2.181428 1.110219 2.808994 2.179745 4.252168 2.801314 5.236613 2.536339 3.096584 1.775883 0.000000 4.810255 3.954813 2.181014 2.807683 1.109593 4.251268 2.189477 5.271989 2.763839 2.537618 3.095822 3.130065 2.581188 0.000000 4.567279 3.525435 2.184001 2.817396 1.107808 4.258655 2.183134 5.282226 2.794206 3.098175 2.535747 2.590431 3.144331 1.776988 0.000000 8.741701 7.432730 2.807141 2.178371 4.247391 1.109195 5.268505 2.181755 6.645235 3.132663 2.578778 2.532980 3.093441 4.783012 4.446441 0.000000 8.866530 7.640529 2.806272 2.178629 4.247992 1.109202 5.266694 2.182320 6.628494 2.578920 3.129273 3.093621 2.533948 4.443048 4.789674 1.774610 0.000000 3.978547 2.520899 2.831450 4.271480 2.195445 5.302471 1.105652 6.704729 2.142537 3.155832 2.603217 4.462096 4.806072 3.107224 2.533407 5.181980 5.479295 0.000000 4.308459 3.136238 2.779207 4.224495 2.178083 5.244860 1.110237 6.651097 2.144449 2.541300 3.099433 4.765984 4.424203 2.542009 3.091675 5.419465 5.120145 1.783226 0.000000 10.738570 9.554657 4.779037 3.539212 6.094211 2.204353 7.351269 1.105490 8.624476 4.938603 4.936243 3.817628 3.818960 6.262919 6.270661 2.528503 2.531998 7.483498 7.426579 0.000000 9.883938 8.856624 4.283653 2.844423 5.314499 2.198374 6.718794 1.106467 7.815468 4.472185 4.814467 3.167679 2.617193 5.198376 5.506929 3.108307 2.547442 7.093293 6.814818 1.787125 0.000000 9.765705 8.671659 4.280475 2.839650 5.308901 2.197509 6.715741 1.106352 7.824530 4.812154 4.471202 2.613038 3.159955 5.488015 5.203453 2.548607 3.108148 6.860834 7.040056 1.787225 1.785562 0.000000 2.427901 2.107146 4.340519 5.373705 2.902298 6.780320 2.258419 7.910430 1.104035 4.526329 4.867130 5.552245 5.257758 2.676608 3.212643 7.126473 6.898854 3.134441 2.628058 8.880481 7.874915 8.070711 0.000000 0.991608 1.945500 6.757563 7.890788 5.382029 9.254447 4.373033 10.430198 3.063686 7.160202 6.807066 7.763134 8.075961 5.645505 5.180522 9.288062 9.549923 4.412805 5.001711 11.378551 10.613861 10.371796 3.383666 0.000000 C7H15NO 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 0 114.081 AuxInfo=1/0/N:8,6,4,3,5,7,9,2,1/CRV:7.3,8.2/rA:24ON2CCCCCCC3HHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 8.2307341 0.3604580 0.3544113 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= 3570 NPrTT= 17625 LenC2= 3238 LenP2D= 11147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.95D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 117 117 117 117 117 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -404.890867126081 -404.943951180609 -0.053084054527 -405.083244963907 -0.139293783299 -405.098704304077 -0.015459340170 -405.117780265639 -0.019075961562 -405.118811100055 -0.001030834416 -405.118968544807 -0.000157444753 -405.118973593018 -0.000005048210 -405.119148199809 -0.000174606791 -405.119148213664 -0.000000013855 -405.119148265879 -0.000000052215 -405.119148286508 -0.000000020629 -405.119148296235 -0.000000009726 -405.119148296447 -0.000000000213 -405.119148296469 -0.000000000022 -405.119148296472 -0.000000000003 -405.119148296 16 4.030142944446e+02 -1.786700192728e+03 5.569273265403e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27398481. IVT= 63442 IEndB= 63442 NGot= 402653184 MDV= 376232313 LenX= 376232313 LenY= 376217472 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27393943. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.03D-15 1.33D-09 XBig12= 1.40D+02 7.79D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.03D-15 1.33D-09 XBig12= 4.83D+01 2.45D+00. 72 vectors produced by pass 2 Test12= 4.03D-15 1.33D-09 XBig12= 1.17D-01 7.81D-02. 71 vectors produced by pass 3 Test12= 4.03D-15 1.33D-09 XBig12= 5.39D-05 1.18D-03. 30 vectors produced by pass 4 Test12= 4.03D-15 1.33D-09 XBig12= 1.71D-09 8.19D-06. 3 vectors produced by pass 5 Test12= 4.03D-15 1.33D-09 XBig12= 6.99D-14 3.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 320 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.346 6.100 71.519 7.209 -1.648 72.951 176.249 16.147 116.318 21.562 -2.755 131.711 (Enter /mnt/data/applications/G09/g09/l716.exe) PT496.800S Sat Jun 3 12:31:23 2017 -18.78993 -14.04638 -9.93307 -9.90549 -9.89723 -9.89142 -9.88915 -9.88816 -9.87984 -0.96761 -0.79414 -0.72891 -0.69639 -0.64686 -0.58594 -0.52921 -0.51525 -0.49869 -0.47034 -0.42600 -0.39775 -0.38832 -0.38056 -0.36841 -0.35367 -0.34465 -0.33669 -0.32538 -0.31004 -0.30217 -0.28594 -0.28347 -0.27536 -0.27375 -0.22646 -0.21168 -0.04214 0.02300 0.07462 0.08420 0.08844 0.10442 0.11092 0.12639 0.14094 0.14612 0.14857 0.15271 0.17010 0.17267 0.17878 0.18131 0.19037 0.19737 0.19814 0.22490 0.23093 0.24203 0.24749 0.26016 0.27768 0.29360 0.30222 0.30523 0.31772 0.32562 0.33004 0.35968 0.36403 0.37560 0.38918 0.40213 0.43443 0.43990 0.44768 0.48462 0.48836 0.49968 0.50718 0.54115 0.55509 0.56161 0.59711 0.64146 0.67718 0.72040 0.76432 0.84496 0.85975 0.88729 0.92776 0.94803 0.96231 0.98727 0.99574 1.00248 1.01129 1.07054 1.08379 1.08639 1.10372 1.14456 1.15359 1.16474 1.19101 1.20179 1.24663 1.34390 1.40612 1.48565 1.58025 22.45213 22.53636 22.58218 22.62040 22.65084 22.66850 22.68017 31.44057 41.43811 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C H H H H H H H H H H H H H H H -0.433852 -0.046721 -0.356359 -0.352554 -0.378146 -0.354448 -0.427609 -0.694442 -0.181963 0.187482 0.194004 0.190800 0.187863 0.194608 0.214724 0.195900 0.194964 0.224433 0.206086 0.216190 0.209891 0.210447 0.234828 0.363875 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.069977 -0.046721 0.025127 0.026109 0.031187 0.036415 0.002910 -0.057915 0.052865 0.00000 4.68367031e-01 9.53025347e-02 4.96349329e-02 1.28346064e+02 6.09984103e+00 7.15193728e+01 7.20919646e+00 -1.64775245e+00 7.29511283e+01 -4.6273 -0.0005 -0.0003 0.0007 10.7032 26.5560 40.7335 54.9026 72.4002 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.6332 54.3980 72.3971 99.4945 125.7420 141.2927 169.3045 229.5723 247.9090 296.5614 307.0482 408.2480 425.6930 455.3677 560.5271 722.0268 736.0650 781.0611 842.4708 881.2632 890.8705 919.6807 974.6655 1001.5561 1020.1371 1044.5395 1068.2735 1079.1054 1114.5393 1147.2295 1192.7952 1211.1251 1227.6782 1241.9521 1275.9876 1277.0728 1284.0319 1291.3036 1317.8435 1345.8208 1353.8208 1368.3493 1390.2358 1453.7264 1463.0673 1465.2227 1473.1051 1477.0005 1481.4027 1488.0979 1607.6480 2953.0999 2956.9921 2965.7626 2968.2278 2972.6080 2973.4512 2990.1839 3004.8154 3023.5680 3037.2938 3047.4305 3061.8783 3069.2956 3072.0683 3568.7753 3.2605 2.6808 2.4714 2.8661 1.8350 2.3465 3.8408 1.1213 3.9908 3.8760 3.0508 1.1513 2.7843 3.3801 3.3617 1.0651 1.1128 1.2471 2.2164 1.9950 1.8002 1.3885 1.4062 2.8313 3.1742 1.9886 2.3266 2.2286 2.2683 2.0117 1.5953 1.1730 1.2687 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