Gaussian 09 GINC-KIMIK2110 CBGUSER 000032031 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:10,9,12,8,7,6,5,3,4,11,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:24OO1C3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s3;s5;s1s2s4;s1;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18466.inp" -scrdir="/scratch/" chk=000032031.chk nprocshared=8 mem=21GB #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 000032031 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 3 4 4 5 5 5 6 7 7 8 9 9 9 10 10 10 12 12 12 11 12 11 4 6 9 7 11 6 8 10 13 8 14 15 16 17 18 19 20 21 22 23 24 1.3674 1.4317 1.2368 1.3948 1.3949 1.4939 1.3949 1.4566 1.3949 1.3949 1.4913 1.0875 1.3948 1.0871 1.0867 1.0955 1.095 1.095 1.0954 1.0953 1.0945 1.0939 1.0942 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 6 3 3 7 6 6 8 3 3 5 4 4 8 5 5 7 3 3 3 16 16 17 5 5 5 19 19 20 1 1 2 1 1 1 22 22 23 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 6 9 9 7 11 11 8 10 10 5 13 13 8 14 14 7 15 15 16 17 18 17 18 18 19 20 21 20 21 21 2 4 4 22 23 24 23 24 24 116.7729 119.994 121.0977 118.9082 120.0027 121.1404 118.8568 120.0015 120.0415 119.957 120.0038 120.2943 119.7017 120.0038 120.6728 119.3234 119.9943 120.7117 119.2939 111.8842 110.5102 110.5058 107.2336 107.2772 109.3058 111.0753 111.2435 110.0669 106.974 108.7485 108.6307 124.1641 111.4807 124.3551 110.1587 110.1311 108.1533 110.7013 108.8244 108.8111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 6 6 9 9 4 4 9 9 4 4 4 6 6 6 3 3 11 11 3 3 7 7 8 8 10 10 6 6 10 10 6 6 6 8 8 8 4 4 14 14 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 12 12 12 4 4 4 4 6 6 6 6 9 9 9 9 9 9 7 7 7 7 11 11 11 11 6 6 6 6 8 8 8 8 10 10 10 10 10 10 8 8 8 8 2 4 22 23 24 7 11 7 11 5 13 5 13 16 17 18 16 17 18 8 14 8 14 1 2 1 2 3 13 3 13 7 15 7 15 19 20 21 19 20 21 5 15 5 15 -0.0001 -179.9422 61.1145 -61.2725 179.937 -0.0238 -179.9306 179.8597 -0.0471 0.0191 179.8793 -179.8669 -0.0068 -179.3126 -59.8966 61.2194 0.5722 119.9881 -118.8958 0.0144 -179.9452 179.9233 -0.0363 -90.1444 89.9136 89.9478 -89.9942 -0.005 -179.866 -179.9899 0.1491 -0.0044 179.8776 179.9805 -0.1374 32.7894 151.8339 -87.7074 -147.1955 -28.151 92.3077 -0.0003 -179.884 179.9598 0.0761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 144 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= 4656 NPrTT= 23724 LenC2= 4394 LenP2D= 15285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.92D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00404 0.00815 0.01211 0.01586 0.01643 0.01863 0.01984 0.02142 0.02155 0.02159 0.02169 0.02204 0.02272 0.05799 0.06687 0.07132 0.07283 0.07317 0.09452 0.10726 0.13356 0.15072 0.15722 0.15938 0.15994 0.15998 0.16009 0.16025 0.16050 0.16126 0.16208 0.16556 0.21231 0.22204 0.22576 0.23614 0.24868 0.25196 0.25569 0.29297 0.32617 0.33214 0.33721 0.34142 0.34205 0.34215 0.34267 0.34332 0.34354 0.34486 0.34988 0.35121 0.35186 0.35837 0.36274 0.37465 0.39827 0.43032 0.43872 0.46370 0.46840 0.47206 0.49198 0.55769 0.76128 RFO step: Lambda=-3.85547549D-07. 1 2 3 0.00135269 0.00000158 0.00000000 0.00000154 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 2.66187 2.79298 2.37783 2.70979 2.67861 2.86753 2.68883 2.81417 2.67673 2.68154 2.86745 2.07367 2.65463 2.06518 2.07173 2.08563 2.08650 2.08650 2.08637 2.08626 2.09334 2.08510 2.08499 2.07745 2.00907 2.05539 2.15572 2.07207 2.08652 2.11429 2.08237 2.06122 2.10974 2.11207 2.14739 2.06277 2.07303 2.11548 2.06545 2.10224 2.10034 2.09058 2.09227 1.92613 1.94681 1.94785 1.90126 1.90167 1.83743 1.94824 1.94655 1.93382 1.88912 1.87126 1.87138 2.11301 1.95224 2.21794 1.92794 1.92881 1.82894 1.89958 1.93879 1.93947 -0.00199 3.14058 1.06377 -1.03939 -3.13004 0.00122 3.14026 -3.13759 0.00145 0.00277 -3.13734 -3.14146 0.00161 -3.13813 -1.02212 1.02782 0.00627 2.12228 -2.11097 -0.00106 3.13689 -3.14015 -0.00220 3.13882 -0.00171 -0.00531 3.13733 -0.00677 3.13334 3.11686 -0.02622 0.00678 -3.13388 -3.11682 0.02570 0.53676 2.65245 -1.54747 -2.62333 -0.50764 1.57563 -0.00305 3.13762 -3.14093 -0.00026 -0.00009 0.00019 0.00023 0.00016 0.00000 -0.00001 0.00001 0.00007 -0.00001 -0.00003 0.00000 0.00003 0.00006 -0.00004 0.00000 0.00005 -0.00008 -0.00004 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00007 -0.00009 -0.00007 0.00002 0.00005 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00008 -0.00005 -0.00003 -0.00008 -0.00001 0.00008 0.00003 0.00002 0.00003 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00002 0.00008 0.00000 0.00003 -0.00001 0.00003 0.00001 0.00000 0.00007 -0.00005 -0.00002 0.00003 0.00001 0.00002 0.00000 0.00007 0.00001 0.00002 0.00002 -0.00003 -0.00002 0.00002 -0.00013 -0.00003 0.00005 -0.00003 0.00002 0.00010 -0.00012 -0.00001 0.00004 -0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00005 -0.00002 0.00003 -0.00011 0.00007 -0.00001 -0.00001 0.00005 -0.00005 0.00002 0.00000 -0.00006 -0.00011 0.00017 -0.00001 0.00001 -0.00010 0.00007 0.00002 0.00000 -0.00030 -0.00031 -0.00039 -0.00048 -0.00042 0.00008 -0.00013 0.00006 -0.00015 -0.00010 0.00000 -0.00008 0.00002 0.00126 0.00132 0.00142 0.00123 0.00129 0.00139 -0.00005 0.00002 0.00016 0.00023 -0.00091 -0.00092 -0.00111 -0.00113 0.00008 -0.00002 0.00015 0.00005 -0.00004 -0.00013 -0.00010 -0.00019 -0.00024 -0.00032 -0.00029 -0.00018 -0.00025 -0.00023 0.00002 0.00011 -0.00004 0.00004 -0.00025 0.00063 0.00028 0.00024 0.00000 -0.00005 0.00000 0.00020 -0.00003 -0.00007 0.00002 0.00007 0.00014 -0.00010 0.00000 0.00014 -0.00023 -0.00006 0.00003 0.00002 -0.00009 -0.00009 -0.00007 0.00004 0.00000 0.00011 0.00013 -0.00024 -0.00018 -0.00001 0.00020 0.00003 0.00006 -0.00009 -0.00003 0.00005 -0.00002 0.00007 -0.00002 -0.00005 0.00001 -0.00007 0.00006 -0.00015 0.00022 -0.00016 0.00035 -0.00037 0.00013 -0.00006 -0.00019 0.00008 -0.00005 0.00013 0.00010 -0.00007 0.00034 -0.00027 -0.00023 -0.00059 -0.00017 0.00063 0.00023 0.00009 0.00082 0.00064 -0.00146 -0.00172 -0.00141 -0.00036 -0.00042 0.00028 0.00023 0.00022 -0.00009 -0.00039 -0.00070 0.00041 0.00090 0.00109 0.00106 0.00155 0.00174 0.00027 -0.00002 0.00032 0.00003 0.00111 0.00092 0.00106 0.00086 0.00002 0.00033 -0.00008 0.00023 -0.00013 -0.00009 -0.00003 0.00002 -0.00216 -0.00240 -0.00234 -0.00227 -0.00250 -0.00245 -0.00002 -0.00006 0.00028 0.00024 -0.00025 0.00073 0.00026 0.00031 0.00000 -0.00002 -0.00001 0.00023 -0.00001 -0.00007 0.00009 0.00002 0.00012 -0.00008 0.00002 0.00016 -0.00022 0.00001 0.00004 0.00004 -0.00007 -0.00012 -0.00009 0.00007 -0.00013 0.00008 0.00018 -0.00026 -0.00017 0.00009 0.00008 0.00002 0.00009 -0.00012 -0.00002 0.00002 0.00000 0.00006 0.00001 -0.00006 0.00003 -0.00009 0.00006 -0.00017 0.00027 -0.00018 0.00038 -0.00048 0.00019 -0.00007 -0.00020 0.00014 -0.00010 0.00015 0.00009 -0.00012 0.00022 -0.00010 -0.00023 -0.00058 -0.00027 0.00069 0.00025 0.00008 0.00051 0.00032 -0.00185 -0.00219 -0.00184 -0.00028 -0.00054 0.00034 0.00008 0.00012 -0.00009 -0.00047 -0.00068 0.00167 0.00221 0.00251 0.00229 0.00284 0.00314 0.00022 0.00000 0.00048 0.00026 0.00021 0.00000 -0.00005 -0.00026 0.00011 0.00032 0.00006 0.00027 -0.00017 -0.00021 -0.00013 -0.00017 -0.00240 -0.00272 -0.00264 -0.00245 -0.00276 -0.00268 0.00001 0.00005 0.00024 0.00028 2.66162 2.79371 2.37809 2.71010 2.67860 2.86752 2.68882 2.81440 2.67672 2.68147 2.86754 2.07369 2.65475 2.06510 2.07175 2.08579 2.08627 2.08651 2.08641 2.08630 2.09327 2.08498 2.08490 2.07751 2.00894 2.05547 2.15590 2.07181 2.08636 2.11438 2.08245 2.06125 2.10984 2.11196 2.14737 2.06279 2.07303 2.11554 2.06546 2.10218 2.10037 2.09049 2.09232 1.92596 1.94708 1.94767 1.90164 1.90119 1.83762 1.94817 1.94636 1.93396 1.88902 1.87141 1.87148 2.11289 1.95246 2.21784 1.92771 1.92823 1.82866 1.90027 1.93904 1.93956 -0.00148 3.14090 1.06191 -1.04159 -3.13187 0.00094 3.13972 -3.13725 0.00153 0.00289 -3.13743 3.14125 0.00093 -3.13646 -1.01990 1.03033 0.00856 2.12512 -2.10783 -0.00084 3.13689 -3.13967 -0.00194 3.13903 -0.00171 -0.00537 3.13707 -0.00666 3.13366 3.11692 -0.02595 0.00661 -3.13410 -3.11695 0.02553 0.53435 2.64973 -1.55011 -2.62578 -0.51040 1.57295 -0.00304 3.13767 -3.14069 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000044 0.004988 0.001353 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.647758e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 3 4 4 5 5 5 6 7 7 8 9 9 9 10 10 10 12 12 12 11 12 11 4 6 9 7 11 6 8 10 13 8 14 15 16 17 18 19 20 21 22 23 24 1.4086 1.478 1.2583 1.434 1.4175 1.5174 1.4229 1.4892 1.4165 1.419 1.5174 1.0973 1.4048 1.0928 1.0963 1.1037 1.1041 1.1041 1.1041 1.104 1.1077 1.1034 1.1033 1.0993 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 4 4 6 3 3 7 6 6 8 3 3 5 4 4 8 5 5 7 3 3 3 16 16 17 5 5 5 19 19 20 1 1 2 1 1 1 22 22 23 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 6 9 9 7 11 11 8 10 10 5 13 13 8 14 14 7 15 15 16 17 18 17 18 18 19 20 21 20 21 21 2 4 4 22 23 24 23 24 24 115.1114 117.7651 123.5138 118.721 119.549 121.1397 119.3111 118.0995 120.8794 121.013 123.0363 118.1878 118.7758 121.2081 118.3418 120.4497 120.3408 119.7811 119.8781 110.3592 111.5439 111.6034 108.9343 108.9577 105.2769 111.6261 111.5293 110.7997 108.2386 107.2153 107.2225 121.0667 111.8548 127.0784 110.4631 110.5125 104.7903 108.8377 111.0842 111.1236 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 11 11 11 6 6 9 9 4 4 9 9 4 4 4 6 6 6 3 3 11 11 3 3 7 7 8 8 10 10 6 6 10 10 6 6 6 8 8 8 4 4 14 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 11 11 12 12 12 4 4 4 4 6 6 6 6 9 9 9 9 9 9 7 7 7 7 11 11 11 11 6 6 6 6 8 8 8 8 10 10 10 10 10 10 8 8 8 2 4 22 23 24 7 11 7 11 5 13 5 13 16 17 18 16 17 18 8 14 8 14 1 2 1 2 3 13 3 13 7 15 7 15 19 20 21 19 20 21 5 15 5 -0.1141 179.9422 60.9495 -59.5529 -179.3379 0.07 179.9239 -179.7707 0.0832 0.1589 -179.7565 180.0074 0.0921 -179.8017 -58.563 58.8897 0.359 121.5977 -120.9496 -0.0608 179.7307 -179.9174 -0.126 179.8413 -0.0983 -0.3044 179.756 -0.3878 179.5271 178.5827 -1.5024 0.3886 -179.5584 -178.5804 1.4726 30.7538 151.974 -88.6635 -150.3058 -29.0857 90.2769 -0.1748 179.7722 -179.9619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:10,9,12,8,7,6,5,3,4,11,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:24OO1C3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s3;s5;s1s2s4;s1;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301962 0.000000 3.198046 3.276422 0.000000 2.334617 2.384263 1.394848 0.000000 4.915248 5.047699 2.416053 2.789693 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-0.05839 0.03934 -0.02218 0.00281 -0.05034 -0.15284 0.02208 0.08074 -0.00039 0.01776 0.13893 0.09823 0.00863 0.01802 -0.01805 0.06522 -0.07763 -0.05212 -0.08066 -0.00041 -0.02874 -0.00615 -0.00190 0.00056 0.01076 0.00663 -0.00377 -0.01459 -0.00976 0.00808 -0.01789 0.00051 0.01299 0.00602 -0.06426 -0.00953 -0.00790 0.09568 -0.10675 -0.02911 0.03671 -0.01296 0.02787 0.01043 0.00396 -0.06237 0.00392 0.04718 -0.04786 -0.02423 -0.04374 -0.01781 0.04371 -0.01914 -0.01302 -0.09721 0.01918 0.01475 -0.02793 -0.01953 -0.01889 0.00523 0.00092 0.01929 -0.02812 -0.01987 0.05132 0.01310 -0.01725 0.00573 0.01221 0.04110 -0.03960 0.00358 -0.03671 -0.01361 -0.08058 0.00367 -0.01331 -0.01424 0.10459 0.02922 -0.13885 0.04862 -0.06555 -0.09881 0.28447 -0.27956 -0.03704 0.02117 -0.00435 -0.00745 -0.04089 0.06488 0.02542 0.31927 -0.01462 0.58318 1.01671 -0.16753 -0.28469 0.13897 0.14620 0.12205 0.53015 0.24421 0.30284 0.01643 0.08595 -0.00520 0.15231 0.00880 0.02279 0.00628 0.00417 0.00413 0.00198 0.00346 0.00451 -0.00008 0.00365 0.00724 -0.00080 -0.00044 -0.00038 -0.00081 0.00227 0.00063 0.00021 0.00096 0.00050 0.00020 0.00031 0.00018 0.00042 0.00091 0.00917 -0.00323 0.00031 0.00109 0.00131 0.00261 -0.00515 -0.01191 -0.01657 0.02502 0.00452 0.00012 -0.02578 -0.09040 0.01750 0.04923 -0.00081 0.01316 0.10695 0.08116 0.00752 0.01667 -0.01728 0.06921 -0.07928 -0.04814 -0.07192 -0.00004 0.00232 0.00728 0.03054 -0.00110 0.03751 0.02724 -0.11717 -0.18491 0.00806 -0.14019 -0.21394 0.01620 0.07285 0.13443 -0.91823 -0.11291 -0.09006 1.21743 -1.23529 -0.32869 0.36689 -0.08186 0.30863 0.20353 -0.05546 -0.49035 -0.66592 0.48060 -0.66987 -0.05585 -0.14205 -0.46896 0.06532 -0.36731 0.09972 -1.33416 -0.18934 -0.13322 0.19343 -0.38389 -0.04819 -0.19627 -0.05893 -0.16429 -0.41916 -0.39157 0.63298 0.10551 -0.34835 0.30026 -0.58348 0.58179 -0.18123 0.19502 -0.28578 -0.17705 0.35572 -0.08138 0.12039 -0.06804 0.10939 0.20381 -0.05636 0.47780 0.21569 0.99116 -1.31987 -0.02370 -0.06612 -0.03883 0.15896 0.05834 0.14701 -0.11009 -0.12339 -0.78815 0.07935 -1.25443 -1.82609 0.37180 0.46564 -0.38877 -0.12805 -0.27402 -0.70718 -0.46240 -0.39919 -0.04336 -0.00367 0.22256 0.27998 -0.03191 -0.11971 -0.02021 -0.03302 -0.02749 -0.02240 -0.01525 -0.02035 0.00440 -0.00850 0.03975 0.03092 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13234 0.85932 0.95232 0.86269 1.03739 1.25250 1.15799 0.18450 0.46743 0.31596 1.13252 0.85916 0.97666 0.85248 1.26627 1.00658 1.11152 0.37687 0.37236 0.26563 1.17435 0.81384 0.75930 0.37544 0.93099 0.91042 0.76279 -0.10093 -0.13396 0.19849 1.17419 0.81382 0.75626 0.36786 0.89922 0.93839 0.83352 -0.12236 -0.15929 0.19860 1.17438 0.81399 0.76217 0.34061 0.91386 0.93174 0.75427 -0.12359 -0.25542 0.19095 1.17433 0.81392 0.75020 0.54391 0.92510 0.93403 0.78627 0.18731 0.23648 0.25477 1.17435 0.81398 0.75511 0.52762 0.93228 0.93705 0.76236 0.08875 0.14472 0.24192 1.17434 0.81404 0.75097 0.53160 0.92402 0.93438 0.78160 0.11410 0.16065 0.24630 1.17413 0.81426 0.72340 0.72861 0.93313 0.89124 0.93696 0.23611 0.17302 0.22461 1.17415 0.81429 0.72548 0.71571 0.88649 0.94005 0.93030 0.14935 0.24833 0.23179 1.17452 0.81371 0.80416 0.28919 0.93521 0.73475 0.81740 0.08507 0.20711 0.08149 1.17428 0.81437 0.75161 0.65487 0.69497 0.98533 0.98855 0.05064 0.19713 0.20421 0.52078 0.22964 0.52009 0.23397 0.52027 0.23772 0.51525 0.25423 0.51131 0.23898 0.51169 0.25001 0.51401 0.26096 0.51406 0.26092 0.51173 0.24928 0.51415 0.24439 0.51432 0.24661 0.51603 0.24676 -0.4813 -0.2971 1.8616 1.9456 -58.1931 -63.8809 -78.3565 0.4034 6.4441 -0.1787 8.6170 2.9293 -11.5463 0.4034 6.4441 -0.1787 26.9527 10.1038 1.9942 -1.1535 7.1533 25.1078 -3.7737 -0.3164 -2.6622 1.7348 -2096.2629 -561.6305 -236.7138 18.6673 78.2203 8.0471 -3.7294 17.2812 3.3621 -460.1722 -440.1066 -142.4327 5.0637 -9.9424 0.7576 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:10,9,12,8,7,6,5,3,4,11,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:24OO1C3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s3;s5;s1s2s4;s1;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323087 0.000000 3.743692 2.997707 0.000000 2.400752 2.461810 1.433957 0.000000 5.021627 5.220581 2.490929 2.858839 0.000000 4.837184 4.406589 1.417457 2.441137 1.416467 0.000000 2.710949 3.702376 2.468448 1.422867 2.449662 2.796037 0.000000 4.114177 4.915034 2.858298 2.463590 1.419010 2.431745 1.404769 0.000000 4.437386 2.831598 1.517434 2.600321 3.855015 2.525667 3.886711 4.374330 0.000000 6.497406 6.716745 3.874416 4.375991 1.517390 2.552464 3.844998 2.556335 5.072176 0.000000 1.408601 1.258292 2.546079 1.489194 4.347580 3.820975 2.513343 3.813564 3.041906 5.864745 0.000000 1.477983 2.697756 4.975551 3.756323 6.479319 6.188792 4.188430 5.590690 5.361385 7.965673 2.436311 0.000000 5.828960 5.093476 2.163975 3.432159 2.169561 1.097337 3.893366 3.424612 2.689676 2.744838 4.704372 7.122615 0.000000 2.291549 3.950092 3.449260 2.166852 3.442772 3.888786 1.092845 2.173408 4.762689 4.727586 2.691851 3.682964 4.986108 0.000000 4.724587 5.853971 3.954585 3.453190 2.181940 3.430019 2.170176 1.096313 5.470576 2.767580 4.683000 6.164939 4.335795 2.504753 0.000000 5.506838 3.919488 2.164717 3.496744 4.007409 2.590958 4.632342 4.836952 1.103669 4.963676 4.124836 6.464253 2.281633 5.603152 5.909765 0.000000 4.382048 2.567828 2.179952 2.927884 4.523344 3.273942 4.264090 4.906778 1.104126 5.768933 3.016964 5.132003 3.475679 5.025039 5.985332 1.796665 0.000000 4.389002 2.574937 2.180696 2.930856 4.521229 3.270806 4.264328 4.904497 1.104129 5.774809 3.023024 5.139441 3.469069 5.024778 5.981393 1.796930 1.755170 0.000000 7.145977 7.078260 4.123213 4.893042 2.180887 2.723232 4.598447 3.428148 5.086458 1.104059 6.362881 8.586828 2.507475 5.553294 3.758049 4.767317 5.886081 5.737974 0.000000 6.804447 7.320223 4.639561 4.900667 2.179634 3.428790 4.103531 2.718945 5.937129 1.104000 6.359293 8.279471 3.744202 4.814865 2.518393 5.915444 6.664998 6.541378 1.789056 0.000000 6.947965 7.164790 4.358423 4.868243 2.173326 3.073947 4.339898 3.089188 5.494137 1.107746 6.328987 8.403172 3.168403 5.182251 3.210499 5.339053 6.033468 6.334621 1.780445 1.780479 0.000000 2.131235 2.687488 5.192337 4.108878 6.870747 6.462341 4.700558 6.084420 5.393634 8.361306 2.733866 1.103389 7.333104 4.304653 6.718770 6.481013 4.942331 5.260436 8.978997 8.779937 8.688808 0.000000 2.131808 2.670568 5.183751 4.102720 6.867439 6.455279 4.698246 6.082307 5.380642 8.365230 2.724372 1.103328 7.323869 4.303632 6.717530 6.469401 5.236742 4.936520 8.879179 8.685928 8.905348 1.794705 0.000000 2.054883 3.767199 5.784941 4.455276 6.984979 6.888602 4.573390 5.928386 6.334230 8.417712 3.319711 1.099338 7.883523 3.832908 6.327468 7.430021 6.143178 6.147354 9.122184 8.611634 8.843832 1.816242 1.816621 0.000000 1.8889625 0.5611135 0.4361779 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 4656 NPrTT= 23724 LenC2= 4374 LenP2D= 15139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.98D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.740653943293 -537.732254656681 0.008399286611 -537.890894359509 -0.158639702827 -537.485774061190 0.405120298318 -537.977061902161 -0.491287840971 -538.006092306705 -0.029030404544 -538.007812016141 -0.001719709436 -538.007837988747 -0.000025972606 -538.007842327523 -0.000004338775 -538.007788094447 0.000054233076 -538.007788310210 -0.000000215763 -538.007788337455 -0.000000027245 -538.007788470672 -0.000000133217 -538.007788478309 -0.000000007637 -538.007788478854 -0.000000000545 -538.007788478966 -0.000000000112 -538.007788478982 -0.000000000016 -538.007788479 17 5.361834805388e+02 -2.613299365645e+03 8.599297675494e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 2818572288 MDV= 2763987447 LenX= 2763987447 LenY= 2763966270 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.89360023e-01 -1.16896515e-01 7.32402315e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.012782417 0.000896250 0.020522783 0.019141468 -0.000549472 -0.021356683 -0.002014562 -0.019373471 0.000199979 -0.009819725 0.008025334 0.004873122 -0.013761141 0.001233580 0.003684529 -0.000101741 0.001784311 -0.000819638 -0.000071877 0.010766998 -0.001523026 0.003219727 0.009388189 -0.001685791 0.002951681 -0.007230890 0.000010190 -0.007528591 0.000640391 0.004526466 -0.002172837 -0.002199651 -0.002411764 0.022307314 0.000685056 0.002570716 -0.001839956 -0.005261244 0.000890853 0.004234886 0.004274464 -0.000396410 -0.004487459 0.004561402 0.000599513 -0.003640923 -0.003078944 0.000656915 0.006648747 -0.001985394 -0.004219950 0.007582348 -0.001692404 0.003304699 -0.003619574 -0.005409362 0.001270048 -0.003358739 0.005332877 0.000243012 -0.006805481 -0.000750556 -0.005363265 0.004355690 0.002840073 -0.005972379 0.004570711 -0.003217324 -0.005637720 -0.003007549 0.000319788 0.006033799 0.022307314 0.007129151 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -538.027444132435 -538.027490401036 -0.000046268601 -538.027487663400 0.000002737636 -538.027490696094 -0.000003032693 -538.027518130109 -0.000027434015 -538.027518275923 -0.000000145815 -538.027518255258 0.000000020665 -538.027518300158 -0.000000044900 -538.027518308160 -0.000000008002 -538.027518308236 -0.000000000076 -538.027518308278 -0.000000000043 -538.027518308274 0.000000000004 -538.027518308 12 5.353398353517e+02 -2.588634164776e+03 8.482641148074e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 2818572288 MDV= 2763987447 LenX= 2763987447 LenY= 2763966270 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= 10440 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 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 -18.799072 -18.752076 -10.022353 -9.945736 -9.926051 -9.924377 -9.921250 -9.909286 -9.905364 -9.903681 -9.897725 -9.882707 -0.999131 -0.920455 -0.787610 -0.719345 -0.697710 -0.661051 -0.625945 -0.617355 -0.551375 -0.535355 -0.498807 -0.467578 -0.427223 -0.417634 -0.409929 -0.399447 -0.389456 -0.380705 -0.367561 -0.366833 -0.362782 -0.349628 -0.344003 -0.329949 -0.310491 -0.306652 -0.303816 -0.291688 -0.250440 -0.224584 -0.219595 -0.219122 -0.078548 -0.037631 0.007595 0.048191 0.092093 0.095215 0.099903 0.103555 0.114094 0.139583 0.144087 0.151935 0.160754 0.162340 0.169142 0.174169 0.176135 0.187311 0.190528 0.203315 0.220811 0.228251 0.231943 0.239730 0.245989 0.258171 0.261318 0.263582 0.285804 0.293810 0.295949 0.310752 0.322344 0.330361 0.339469 0.360018 0.370192 0.372358 0.385918 0.392774 0.399663 0.404460 0.418166 0.433162 0.440325 0.449618 0.466774 0.477016 0.487571 0.510531 0.538907 0.560139 0.583315 0.630772 0.634527 0.679707 0.712573 0.716753 0.750750 0.753935 0.783294 0.822281 0.829682 0.848917 0.890278 0.905319 0.911864 0.955886 0.973104 1.002376 1.008515 1.043413 1.062797 1.067638 1.073269 1.095801 1.104968 1.113602 1.120335 1.177078 1.211049 1.258204 1.284829 1.329212 1.356778 1.449251 1.695337 1.749924 22.284956 22.504214 22.512429 22.573548 22.592929 22.633243 22.652012 22.684451 22.719720 22.791320 41.520831 41.567619 29.116120 29.116873 15.956087 15.958558 15.955734 15.956350 15.953682 15.954100 15.954579 15.953813 15.955957 15.955589 2.478866 2.815845 1.496388 1.557291 1.546753 1.594094 1.516208 1.513264 1.573942 1.519133 1.627996 1.402555 1.394041 1.272413 1.375590 1.569188 1.808261 0.937091 1.026022 1.264277 1.414871 1.137141 1.277739 1.312156 1.524447 1.742705 1.117279 1.810255 2.290525 1.229018 1.286756 2.450366 1.822218 1.400039 1.878452 2.004181 1.078798 1.216079 1.153500 1.657962 1.157924 1.206121 1.106560 1.416906 1.391699 1.125751 1.250714 1.314923 1.097767 1.017675 1.520892 1.601628 1.145411 1.218280 1.651356 1.360991 1.490687 1.538187 1.321564 1.281674 1.419601 1.549618 1.412639 1.812066 2.097393 1.527290 1.364678 1.909606 1.991120 1.571164 1.860151 2.152830 2.015869 1.941648 1.840739 1.803160 2.209676 1.592699 2.352075 1.784427 2.021298 2.050216 1.633195 2.340727 2.598547 3.146423 3.001096 2.070384 2.457804 2.290708 2.576666 2.434256 2.367799 2.630752 2.700527 2.714077 3.111195 2.835442 3.095643 2.885555 2.965586 2.915002 2.971944 2.498761 2.755249 2.645575 2.616534 2.759902 2.579208 2.746797 2.765003 2.910546 2.878421 2.747926 2.755447 2.837220 2.774142 2.983649 5.080884 5.420731 57.411847 57.409015 57.392210 57.408199 57.407901 57.392410 57.391497 57.392749 57.396235 57.383175 105.847955 105.840194 5.353398353517D+02 PT2007.900S Mon May 1 02:39:00 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C H H H H H H H H H H H H -0.222435 -0.220051 0.309263 0.299790 0.497046 -0.606313 -0.378149 -0.432002 -0.835489 -0.815922 0.057381 -0.515947 0.249577 0.245938 0.242007 0.230523 0.249712 0.238296 0.225034 0.225019 0.238988 0.241457 0.239069 0.237209 0.00000 -9.92438 -9.92125 -9.90929 -9.90536 -9.90368 -9.89772 -9.88271 -0.99913 -0.92045 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22.51243 22.57355 22.59293 22.63324 22.65201 22.68445 22.71972 22.79132 41.52083 41.56762 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 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 -18.79907 -18.75208 -10.02235 -9.94574 -9.92605 -9.92438 -9.92125 -9.90929 -9.90536 -9.90368 -9.89772 -9.88271 -0.99913 -0.92045 -0.78761 -0.71935 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13240 0.85929 0.94980 0.89588 1.01572 1.14030 1.25890 0.22741 0.34271 0.47388 1.13252 0.85916 0.97333 0.86467 1.23376 1.11876 1.02563 0.36846 0.29505 0.38776 1.17446 0.81385 0.76038 0.41199 0.91985 0.90061 0.73476 -0.10470 -0.15420 0.17110 1.17431 0.81388 0.74660 0.50149 0.87368 0.92065 0.82329 -0.04110 -0.12693 0.22377 1.17446 0.81401 0.76300 0.37973 0.90508 0.91480 0.73984 -0.12749 -0.21869 0.18237 1.17438 0.81396 0.74965 0.56619 0.91645 0.91868 0.78395 0.17534 0.22195 0.25903 1.17440 0.81397 0.75566 0.55491 0.93820 0.92722 0.73895 0.05173 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5.05412717e-01 6.85758149e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3725 1.2846 0.1743 1.8880 -58.6510 -68.5647 -72.8179 6.2376 1.7047 1.3621 8.0269 -1.8868 -6.1401 6.2376 1.7047 1.3621 10.2883 29.9813 -34.7052 -11.2932 37.1770 -3.4295 6.4275 8.1343 -8.1332 -1.8865 -2166.3042 -744.8005 -140.5569 69.4770 -1.6919 -12.1114 -57.2413 -30.1652 -73.3531 -521.1133 -421.4956 -153.3348 -14.2364 -9.5810 -16.6959 0 -538.0275183 6.252E-9 7.645E-5 5.9678002,-1.4028194,-4.5649808,4.6374854,1.2674298,1.0126594 C01 [X(C10H12O2)] -0.5399837 0.5054127 0.0685758 @ -0.000189864 -0.000137404 0.000054071 0.000121945 -0.000194093 -0.000018988 -0.000054520 -0.000064691 -0.000049888 0.000093449 0.000102552 0.000037646 0.000009011 0.000002487 0.000025734 0.000022532 -0.000014789 0.000060156 0.000019601 -0.000005512 -0.000018748 -0.000065036 0.000009935 -0.000019209 0.000083219 0.000016738 -0.000103606 -0.000025657 0.000017392 -0.000069077 -0.000052728 0.000334470 0.000005947 0.000311336 -0.000031853 -0.000063976 -0.000024528 -0.000018464 -0.000026092 -0.000020328 -0.000034708 -0.000002338 -0.000008952 -0.000004668 0.000004325 -0.000052817 -0.000027241 0.000029678 -0.000033120 0.000002586 0.000076746 -0.000042510 0.000006008 -0.000025539 0.000001358 -0.000015385 -0.000004505 0.000011030 -0.000009952 0.000033235 0.000014556 0.000015200 0.000034735 -0.000044145 0.000015454 -0.000002460 -0.000064260 0.000021682 0.000033146 -0.000009572 0.000014258 0.000009006 152.1058 AuxInfo=1/0/N:10,9,12,8,7,6,5,3,4,11,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:24OO1C3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s3;s5;s1s2s4;s1;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000032031 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:10,9,12,8,7,6,5,3,4,11,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:24OO1C3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s3;s5;s1s2s4;s1;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31382.inp" -scrdir="/scratch/" chk=000032031-Freq.chk nprocshared=8 mem=21GB #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 000032031 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000346 0.000085 0.169145 0.035353 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.492255e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 667.0026808104 144 336 144 44 44 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 0 152.1058 AuxInfo=1/0/N:10,9,12,8,7,6,5,3,4,11,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:24OO1C3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s3;s5;s1s2s4;s1;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323087 0.000000 3.743693 2.997707 0.000000 2.400752 2.461809 1.433957 0.000000 5.021627 5.220581 2.490929 2.858839 0.000000 4.837185 4.406590 1.417457 2.441138 1.416466 0.000000 2.710950 3.702376 2.468448 1.422867 2.449661 2.796036 0.000000 4.114178 4.915035 2.858299 2.463591 1.419010 2.431744 1.404769 0.000000 4.437386 2.831598 1.517433 2.600320 3.855014 2.525667 3.886711 4.374330 0.000000 6.497406 6.716745 3.874416 4.375991 1.517391 2.552463 3.844997 2.556334 5.072176 0.000000 1.408602 1.258292 2.546079 1.489194 4.347580 3.820976 2.513343 3.813565 3.041906 5.864745 0.000000 1.477983 2.697756 4.975552 3.756323 6.479319 6.188792 4.188431 5.590690 5.361386 7.965673 2.436312 0.000000 5.828960 5.093476 2.163975 3.432159 2.169560 1.097337 3.893365 3.424611 2.689676 2.744837 4.704372 7.122615 0.000000 2.291549 3.950091 3.449260 2.166852 3.442772 3.888786 1.092845 2.173409 4.762689 4.727587 2.691851 3.682964 4.986108 0.000000 4.724588 5.853971 3.954585 3.453190 2.181941 3.430019 2.170176 1.096312 5.470575 2.767579 4.683000 6.164940 4.335794 2.504753 0.000000 5.506839 3.919489 2.164717 3.496744 4.007409 2.590959 4.632342 4.836952 1.103670 4.963676 4.124837 6.464254 2.281633 5.603152 5.909765 0.000000 4.382049 2.567828 2.179952 2.927883 4.523343 3.273942 4.264090 4.906778 1.104126 5.768933 3.016963 5.132004 3.475680 5.025039 5.985332 1.796665 0.000000 4.389002 2.574936 2.180696 2.930856 4.521228 3.270807 4.264328 4.904497 1.104130 5.774810 3.023023 5.139441 3.469070 5.024777 5.981392 1.796931 1.755171 0.000000 7.145978 7.078261 4.123213 4.893043 2.180888 2.723232 4.598448 3.428149 5.086458 1.104059 6.362882 8.586829 2.507475 5.553295 3.758049 4.767318 5.886081 5.737975 0.000000 6.804448 7.320223 4.639562 4.900668 2.179635 3.428790 4.103532 2.718945 5.937129 1.104000 6.359293 8.279471 3.744202 4.814865 2.518393 5.915445 6.664998 6.541378 1.789056 0.000000 6.947965 7.164790 4.358423 4.868243 2.173326 3.073946 4.339898 3.089187 5.494136 1.107746 6.328987 8.403171 3.168402 5.182251 3.210499 5.339053 6.033468 6.334621 1.780445 1.780479 0.000000 2.131235 2.687488 5.192338 4.108877 6.870747 6.462341 4.700558 6.084420 5.393634 8.361306 2.733866 1.103388 7.333104 4.304652 6.718770 6.481014 4.942332 5.260436 8.978998 8.779937 8.688808 0.000000 2.131807 2.670568 5.183751 4.102720 6.867439 6.455280 4.698247 6.082308 5.380642 8.365231 2.724373 1.103328 7.323869 4.303632 6.717530 6.469402 5.236743 4.936520 8.879180 8.685929 8.905348 1.794705 0.000000 2.054882 3.767198 5.784941 4.455275 6.984979 6.888602 4.573390 5.928386 6.334230 8.417711 3.319711 1.099337 7.883523 3.832907 6.327468 7.430022 6.143178 6.147354 9.122184 8.611634 8.843832 1.816242 1.816621 0.000000 C10H12O2 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 0 152.1058 AuxInfo=1/0/N:10,9,12,8,7,6,5,3,4,11,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:24OO1C3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s3;s5;s1s2s4;s1;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.8889626 0.5611134 0.4361779 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= 4656 NPrTT= 23724 LenC2= 4374 LenP2D= 15139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.98D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.776800318669 -537.743138760540 0.033661558129 -537.909665898279 -0.166527137739 -537.923749316892 -0.014083418613 -538.017264523160 -0.093515206268 -538.026522825374 -0.009258302214 -538.027214717177 -0.000691891802 -538.027390362527 -0.000175645350 -538.027399107407 -0.000008744880 -538.027508992293 -0.000109884886 -538.027508860116 0.000000132178 -538.027509246044 -0.000000385929 -538.027509272448 -0.000000026404 -538.027509313171 -0.000000040723 -538.027509315047 -0.000000001876 -538.027509315160 -0.000000000113 -538.027509315181 -0.000000000021 -538.027509315179 0.000000000003 -538.027509315 18 5.353398946793e+02 -2.588634161574e+03 8.482640767694e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109322. IVT= 83062 IEndB= 83062 NGot= 2818572288 MDV= 2763987207 LenX= 2763987207 LenY= 2763966030 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= 10440 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= 2818571900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033408. 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= 10440 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= 5.87D-15 1.33D-09 XBig12= 3.35D+02 1.20D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 1.02D+02 2.24D+00. 72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 4.13D-01 7.64D-02. 72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 1.29D-04 1.85D-03. 43 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 1.26D-08 1.35D-05. 8 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 1.50D-12 1.27D-07. 2 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 8.57D-16 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 6.45D-15 Solved reduced A of dimension 341 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.932 3.562 123.587 -0.569 -0.006 60.723 291.023 18.102 255.230 -1.123 0.045 93.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT620.900S Mon May 1 02:40:31 2017 -18.79907 -18.75208 -10.02236 -9.94574 -9.92606 -9.92437 -9.92125 -9.90929 -9.90536 -9.90369 -9.89772 -9.88270 -0.99913 -0.92046 -0.78761 -0.71934 -0.69771 -0.66105 -0.62595 -0.61735 -0.55137 -0.53536 -0.49881 -0.46758 -0.42722 -0.41764 -0.40993 -0.39945 -0.38946 -0.38070 -0.36756 -0.36683 -0.36278 -0.34963 -0.34400 -0.32995 -0.31049 -0.30665 -0.30381 -0.29169 -0.25044 -0.22459 -0.21960 -0.21913 -0.07855 -0.03763 0.00759 0.04819 0.09209 0.09523 0.09990 0.10356 0.11410 0.13958 0.14409 0.15194 0.16075 0.16234 0.16914 0.17416 0.17614 0.18730 0.19053 0.20332 0.22079 0.22823 0.23195 0.23972 0.24600 0.25817 0.26131 0.26359 0.28579 0.29380 0.29595 0.31073 0.32235 0.33038 0.33947 0.36002 0.37018 0.37232 0.38595 0.39276 0.39965 0.40443 0.41819 0.43317 0.44034 0.44959 0.46675 0.47702 0.48757 0.51054 0.53892 0.56013 0.58330 0.63076 0.63452 0.67969 0.71256 0.71674 0.75074 0.75392 0.78327 0.82228 0.82967 0.84892 0.89028 0.90531 0.91187 0.95587 0.97311 1.00237 1.00850 1.04342 1.06280 1.06764 1.07327 1.09583 1.10497 1.11360 1.12029 1.17706 1.21104 1.25821 1.28482 1.32922 1.35677 1.44923 1.69533 1.74991 22.28496 22.50422 22.51243 22.57355 22.59293 22.63324 22.65201 22.68445 22.71972 22.79132 41.52083 41.56762 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C H H H H H H H H H H H H -0.296279 -0.259068 0.371893 0.090456 0.473084 -0.579877 -0.321246 -0.400993 -0.787959 -0.808478 0.164601 -0.501604 0.236723 0.274840 0.235030 0.210286 0.247190 0.247172 0.228308 0.226870 0.239239 0.239816 0.240209 0.229787 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.296279 -0.259068 0.371893 0.090456 0.473084 -0.343154 -0.046406 -0.165963 -0.083310 -0.114061 0.164601 0.208208 0.00000 -5.14909096e-01 -5.34665759e-01 2.70725389e-02 1.68931634e+02 3.56150446e+00 1.23587214e+02 -5.69385729e-01 -6.15057754e-03 6.07225959e+01 -17.1866 -9.0012 -2.3478 -0.0006 -0.0004 -0.0003 11.8694 40.2969 75.8190 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 -12.9502 40.2905 75.8065 114.4029 151.4881 154.8826 166.9059 201.5929 278.6101 291.8259 301.2532 330.9518 373.5860 442.2267 489.8822 539.4248 553.0043 594.2264 682.3087 717.2069 753.4275 756.8393 843.4863 891.8630 900.5337 944.8090 986.5021 987.9614 1025.4986 1042.8545 1044.8468 1048.3154 1113.0864 1145.7025 1147.4534 1175.3105 1240.6922 1249.0039 1290.8934 1375.0410 1393.7477 1396.3210 1409.1561 1423.9857 1451.5102 1453.9678 1462.6651 1465.2588 1471.9085 1472.7830 1493.2454 1568.4282 1615.8907 1623.1806 2975.6849 2990.9322 3000.5574 3057.6214 3076.0348 3088.3086 3090.5150 3099.7828 3118.8463 3130.8458 3143.2036 3178.9298 1.0195 5.1550 3.1989 1.1661 3.6174 3.1720 1.1523 2.3049 2.7287 4.4774 5.2255 3.9443 5.1685 2.8488 3.5405 3.3509 5.0534 5.3662 4.1917 5.6465 5.5848 3.6110 1.4235 1.3176 4.2075 4.3981 1.3687 1.4831 1.5144 1.7329 4.3465 1.6774 1.2640 1.4623 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