Gaussian 09 GINC-KIMIK2028 CBGUSER 000019349 EM64L-G09RevD.01 24-Apr-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 196.99769999999995 0 1 AuxInfo=1/0/N:9,11,8,7,6,12,10,5,2,1,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:21ClClONCC3CC3C3C3C3C3HHHHHHHHH/rB:;;;s3;s5;s4s5;s6;s6;s1s8;s9;s2s10s11;s5;s7;s7;s8;s9;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5575.inp" -scrdir="/scratch/" chk=000019349.chk nprocshared=4 mem=7GB #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 000019349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 10 12 5 19 7 20 21 6 7 13 8 9 14 15 10 16 11 17 12 12 18 1.729 1.7285 1.4339 0.9721 1.4611 1.0189 1.0194 1.4914 1.5415 1.0975 1.3949 1.3949 1.0955 1.0958 1.3948 1.0874 1.3948 1.0867 1.3949 1.395 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 7 20 3 3 3 6 6 7 5 5 8 4 4 4 5 5 14 6 6 10 6 6 11 1 1 8 9 9 12 2 2 10 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 21 21 6 7 13 7 13 13 8 9 9 5 14 15 14 15 15 10 16 16 11 17 17 8 12 12 12 18 18 10 11 11 107.4323 109.7235 109.2274 105.982 109.0659 109.3284 106.7788 112.2577 110.0873 109.1686 120.0198 119.9815 119.9987 111.576 107.1851 109.1047 111.2176 109.9905 107.6374 119.9996 120.2668 119.7285 120.0011 120.8991 119.0998 117.8434 122.1529 120.0037 119.9954 119.0251 120.9795 122.1736 117.825 120.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 20 21 21 21 3 3 7 7 13 13 3 3 3 6 6 6 13 13 13 5 5 9 9 5 5 8 8 6 6 16 16 6 6 17 17 1 1 8 8 9 9 18 18 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 7 13 5 14 15 5 14 15 8 9 8 9 8 9 4 14 15 4 14 15 4 14 15 10 16 10 16 11 17 11 17 1 12 1 12 12 18 12 18 2 11 2 11 2 10 2 10 170.7288 -66.1838 51.798 -64.7652 57.2177 173.4978 179.4613 -58.5558 57.7242 63.597 -116.4037 -57.7242 122.275 -179.5563 0.443 58.9737 -60.6531 -179.8029 -179.8557 60.5174 -58.6323 -57.5013 -177.1281 63.7222 179.9938 -0.8218 -0.0055 179.179 179.9964 0.0037 -0.0043 -179.9971 -179.9397 0.0052 0.8714 -179.1837 0.0144 -179.995 -179.9927 -0.0021 -0.0913 179.9474 179.9663 0.0049 -179.9778 -0.0147 0.0319 179.9949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 126 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 21 21 21 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= 4851 NPrTT= 23713 LenC2= 4363 LenP2D= 14570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.50D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00283 0.00478 0.01734 0.01897 0.02145 0.02154 0.02157 0.02157 0.02158 0.02162 0.02173 0.02378 0.02714 0.04873 0.05184 0.05725 0.06513 0.08029 0.09139 0.12384 0.15768 0.15944 0.16014 0.16169 0.16457 0.19295 0.19999 0.21605 0.22217 0.22919 0.24499 0.24882 0.24999 0.25018 0.27438 0.28659 0.30701 0.32635 0.33370 0.33885 0.34178 0.34474 0.35128 0.35160 0.35205 0.38392 0.42280 0.42414 0.43221 0.44577 0.45625 0.46367 0.46434 0.46793 0.48978 0.53868 RFO step: Lambda=-6.18947509D-08. 1 2 0.00075132 0.00000028 0.00000022 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.42804 3.42659 2.74722 1.91211 2.80118 1.93339 1.93740 2.87121 2.96426 2.10706 2.67117 2.67781 2.08713 2.09664 2.66107 2.06546 2.66549 2.07178 2.66647 2.66597 2.06715 1.79212 2.00774 2.00340 1.95316 1.92859 1.87478 1.92092 1.94721 1.90128 1.89066 2.09492 2.10516 2.08283 1.88222 1.88457 1.99469 1.89071 1.92502 1.88393 2.09505 2.07284 2.11510 2.10393 2.10098 2.07820 2.06908 2.11123 2.10285 2.09069 2.11065 2.08181 2.12144 2.07080 2.09092 -2.65184 -0.52411 1.53076 -2.53821 -0.49864 1.59776 1.44096 -2.80266 -0.70626 0.29084 -2.87617 -1.79366 1.32252 2.40314 -0.76387 0.74363 -1.29195 2.93284 2.85971 0.82414 -1.23426 -1.33081 2.91681 0.85840 3.10353 -0.05895 -0.01298 3.10773 -3.10122 0.05284 0.01513 -3.11399 3.13740 0.00203 0.01721 -3.11816 -0.00624 -3.14015 3.12304 -0.01086 0.00484 -3.12825 3.14006 0.00696 -3.13818 -0.00484 -0.00415 3.12919 0.00002 0.00001 -0.00003 -0.00003 -0.00009 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00002 0.00005 -0.00007 -0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 0.00004 0.00001 0.00002 0.00003 0.00001 0.00003 -0.00006 -0.00003 0.00003 0.00000 -0.00003 0.00004 -0.00005 0.00009 0.00002 -0.00008 -0.00002 0.00003 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00028 0.00035 0.00033 -0.00076 -0.00074 -0.00075 -0.00084 -0.00082 -0.00083 0.00032 0.00033 0.00025 0.00027 0.00030 0.00032 0.00000 0.00003 0.00008 0.00006 0.00009 0.00014 -0.00002 0.00002 0.00007 0.00003 -0.00001 0.00001 -0.00002 -0.00002 -0.00005 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00003 0.00001 0.00004 0.00002 0.00003 0.00000 -0.00003 -0.00009 -0.00029 0.00001 0.00000 0.00003 -0.00006 -0.00001 -0.00002 0.00001 0.00006 0.00008 0.00001 0.00002 -0.00002 0.00001 0.00006 0.00002 0.00001 -0.00010 0.00021 0.00009 0.00000 -0.00020 0.00004 0.00007 0.00003 0.00014 -0.00007 0.00000 0.00005 -0.00006 0.00016 0.00040 0.00001 -0.00011 -0.00030 -0.00016 0.00009 0.00014 -0.00023 0.00000 -0.00004 0.00004 0.00004 0.00001 -0.00004 0.00006 0.00000 -0.00006 -0.00002 0.00007 -0.00005 0.00002 -0.00004 -0.00006 0.00071 0.00088 0.00098 0.00041 0.00058 0.00067 0.00100 0.00072 0.00107 0.00079 0.00105 0.00076 -0.00026 -0.00076 -0.00033 -0.00047 -0.00097 -0.00054 -0.00032 -0.00082 -0.00040 -0.00026 -0.00041 0.00003 -0.00012 0.00027 0.00025 -0.00001 -0.00003 0.00013 -0.00003 0.00028 0.00011 0.00001 0.00002 0.00002 0.00004 -0.00015 -0.00014 0.00002 0.00003 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00005 -0.00005 -0.00004 -0.00036 0.00000 -0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00003 0.00007 0.00010 0.00000 0.00003 -0.00002 0.00001 0.00008 0.00001 0.00001 -0.00009 0.00024 0.00013 0.00001 -0.00019 0.00007 0.00008 0.00006 0.00008 -0.00010 0.00003 0.00005 -0.00009 0.00019 0.00035 0.00010 -0.00009 -0.00038 -0.00017 0.00012 0.00014 -0.00027 0.00001 -0.00005 0.00004 0.00005 0.00000 -0.00005 0.00007 -0.00001 -0.00006 -0.00003 0.00009 -0.00007 0.00030 0.00031 0.00027 -0.00004 0.00014 0.00023 -0.00043 -0.00025 -0.00016 0.00132 0.00105 0.00132 0.00105 0.00135 0.00108 -0.00026 -0.00073 -0.00025 -0.00041 -0.00088 -0.00040 -0.00034 -0.00081 -0.00033 -0.00023 -0.00041 0.00004 -0.00015 0.00025 0.00021 -0.00002 -0.00006 0.00010 -0.00004 0.00028 0.00014 0.00000 0.00001 0.00004 0.00005 -0.00015 -0.00012 -0.00001 0.00002 0.00003 0.00000 0.00002 -0.00001 3.42803 3.42654 2.74717 1.91207 2.80082 1.93339 1.93739 2.87124 2.96423 2.10707 2.67114 2.67784 2.08720 2.09674 2.66108 2.06549 2.66546 2.07179 2.66656 2.66599 2.06717 1.79203 2.00798 2.00352 1.95317 1.92841 1.87485 1.92100 1.94727 1.90136 1.89056 2.09495 2.10521 2.08274 1.88241 1.88492 1.99479 1.89063 1.92464 1.88376 2.09517 2.07299 2.11483 2.10394 2.10094 2.07824 2.06913 2.11123 2.10280 2.09077 2.11065 2.08175 2.12141 2.07089 2.09085 -2.65154 -0.52380 1.53103 -2.53825 -0.49850 1.59799 1.44053 -2.80291 -0.70642 0.29216 -2.87512 -1.79234 1.32357 2.40449 -0.76278 0.74337 -1.29268 2.93259 2.85930 0.82326 -1.23466 -1.33115 2.91600 0.85807 3.10330 -0.05936 -0.01294 3.10758 -3.10097 0.05305 0.01512 -3.11405 3.13750 0.00199 0.01749 -3.11802 -0.00624 -3.14014 3.12308 -0.01081 0.00469 -3.12837 3.14005 0.00699 -3.13815 -0.00484 -0.00413 3.12918 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000016 0.002410 0.000751 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.901460e-08 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 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 10 12 5 19 7 20 21 6 7 13 8 9 14 15 10 16 11 17 12 12 18 1.814 1.8133 1.4538 1.0118 1.4823 1.0231 1.0252 1.5194 1.5686 1.115 1.4135 1.417 1.1045 1.1095 1.4082 1.093 1.4105 1.0963 1.411 1.4108 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 7 7 20 3 3 3 6 6 7 5 5 8 4 4 4 5 5 14 6 6 10 6 6 11 1 1 8 9 9 12 2 2 10 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 21 21 6 7 13 7 13 13 8 9 9 5 14 15 14 15 15 10 16 16 11 17 17 8 12 12 12 18 18 10 11 11 102.681 115.0353 114.7863 111.908 110.5003 107.4169 110.0606 111.567 108.9354 108.3267 120.0301 120.6168 119.3372 107.843 107.978 114.2874 108.33 110.2956 107.9414 120.0373 118.7652 121.1864 120.5463 120.3775 119.0723 118.5497 120.9647 120.4846 119.788 120.9316 119.279 121.5496 118.6481 119.8006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 19 19 19 20 20 20 21 21 21 3 3 7 7 13 13 3 3 3 6 6 6 13 13 13 5 5 9 9 5 5 8 8 6 6 16 16 6 6 17 17 1 1 8 8 9 9 18 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 7 13 5 14 15 5 14 15 8 9 8 9 8 9 4 14 15 4 14 15 4 14 15 10 16 10 16 11 17 11 17 1 12 1 12 12 18 12 18 2 11 2 11 2 10 2 -151.9394 -30.0291 87.7059 -145.4285 -28.5698 91.545 82.5608 -160.5805 -40.4658 16.6638 -164.7923 -102.769 75.7749 137.6897 -43.7664 42.6067 -74.023 168.0392 163.8496 47.2199 -70.7179 -76.2496 167.1207 49.1829 177.819 -3.3776 -0.7436 178.0599 -177.6868 3.0278 0.8672 -178.4183 179.7598 0.1163 0.9859 -178.6576 -0.3577 -179.9171 178.937 -0.6224 0.2774 -179.2357 179.9121 0.399 -179.8045 -0.2774 -0.2378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.99769999999995 AuxInfo=1/0/N:9,11,8,7,6,12,10,5,2,1,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:21ClClONCC3CC3C3C3C3C3HHHHHHHHH/rB:;;;s3;s5;s4s5;s6;s6;s1s8;s9;s2s10s11;s5;s7;s7;s8;s9;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.235405 0.000000 5.445392 6.623356 0.000000 6.841057 8.182180 2.881293 0.000000 5.174474 6.008749 1.433874 2.483522 0.000000 3.987336 4.517491 2.382706 3.806790 1.491381 0.000000 5.487061 6.752867 2.428072 1.461148 1.541540 2.518367 0.000000 2.680923 4.026239 2.983738 4.422938 2.500322 1.394917 3.056836 0.000000 4.517958 3.986783 3.436818 4.814485 2.499859 1.394940 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8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 0.74382 1.22404 0.97454 1.00960 1.09074 0.91885 1.79993 1.78643 1.80232 0.22702 0.22818 0.22752 0.89357 0.72133 0.91628 0.85755 0.59962 0.95765 0.74382 1.22404 0.97449 1.00976 1.09029 0.91866 1.78263 1.80389 1.80217 0.22841 0.22674 0.22755 0.67359 0.94368 0.91426 0.51675 0.93628 0.95525 1.13231 0.85948 0.94346 0.91473 1.05666 1.30547 1.09693 0.28041 0.49908 0.35523 1.15938 0.83102 0.84249 0.78722 0.93817 1.18104 0.94619 0.19148 0.51106 0.15213 1.17435 0.81396 0.74224 0.60773 0.90804 0.92597 0.75600 0.12824 0.17911 0.02398 1.17432 0.81393 0.76075 0.34210 0.91529 0.92637 0.78136 -0.18559 -0.36075 0.19986 1.17430 0.81423 0.73441 0.61427 0.79471 0.92778 0.92815 0.04303 0.21905 0.21816 1.17432 0.81393 0.75158 0.52357 0.90948 0.95618 0.77714 0.02581 0.19278 0.21164 1.17435 0.81402 0.75319 0.54883 0.92563 0.94186 0.76859 0.13895 0.18928 0.24267 1.17432 0.81387 0.74218 0.65428 0.93138 0.82414 0.85410 -0.00307 -0.10578 0.24705 1.17435 0.81404 0.75358 0.49926 0.93216 0.92631 0.77564 0.02620 0.06225 0.22466 1.17433 0.81391 0.74548 0.63658 0.79915 0.95396 0.85559 -0.05607 -0.01709 0.24123 0.52207 0.24916 0.52224 0.25921 0.51787 0.24438 0.51348 0.21313 0.51872 0.23187 0.51480 0.22515 0.49892 0.15625 0.51231 0.24495 0.50811 0.21505 3.3231 -0.3634 -1.2225 3.5594 -81.9959 -79.0813 -87.0248 9.3461 -0.1593 -1.9455 0.7048 3.6194 -4.3242 9.3461 -0.1593 -1.9455 150.1164 -52.2180 -0.7252 38.6924 16.3636 13.5822 42.9044 -10.3834 1.1343 -10.1799 -3305.1643 -773.1613 -250.9565 244.0070 54.5032 73.9282 0.7006 -24.7749 -6.5730 -672.0395 -562.7495 -185.8202 -39.8023 -4.6970 26.9759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.99769999999995 AuxInfo=1/0/N:9,11,8,7,6,12,10,5,2,1,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:21ClClONCC3CC3C3C3C3C3HHHHHHHHH/rB:;;;s3;s5;s4s5;s6;s6;s1s8;s9;s2s10s11;s5;s7;s7;s8;s9;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.293173 0.000000 5.251392 6.823005 0.000000 7.196021 8.266957 2.659984 0.000000 5.310594 6.163374 1.453766 2.466329 0.000000 4.102781 4.644597 2.443165 3.805390 1.519378 0.000000 6.128866 6.864033 2.437039 1.482322 1.568620 2.553673 0.000000 2.777665 4.130546 2.764812 4.612507 2.540902 1.413521 3.503407 0.000000 4.626542 4.100251 3.756302 4.655493 2.551380 1.417037 3.268062 2.443110 0.000000 1.814043 2.820722 4.167062 5.919069 3.835190 2.444125 4.692313 1.408180 2.812773 0.000000 4.123308 2.780485 4.886905 5.957131 3.848947 2.455448 4.524703 2.826579 1.410516 2.441300 0.000000 2.813493 1.813271 5.051363 6.494635 4.350443 2.831577 5.113760 2.447453 2.440693 1.411037 1.410773 0.000000 6.095263 6.622893 2.113931 2.834506 1.115010 2.156676 2.191741 3.349593 2.741694 4.534047 4.112815 4.843525 0.000000 5.612769 6.530473 2.783953 2.104222 2.184056 2.684480 1.104463 3.268376 3.473133 4.341901 4.502521 4.864645 3.085514 0.000000 6.661855 6.872510 3.396563 2.186591 2.213345 2.901439 1.109496 4.065161 3.115739 5.074029 4.356452 5.197326 2.464142 1.790468 0.000000 2.916500 5.004879 2.356530 4.471527 2.724220 2.163246 3.653848 1.092996 3.427316 2.184402 3.919263 3.444173 3.626713 3.359461 4.452159 0.000000 5.722657 4.946901 4.148884 4.574941 2.769615 2.186596 3.268646 3.440928 1.096338 3.908919 2.166644 3.428483 2.600344 3.723326 2.805498 4.336731 0.000000 4.980447 2.886295 5.874863 6.739446 4.733870 3.451392 5.296098 3.920379 2.184570 3.428227 1.093889 2.167105 4.846478 5.326997 4.934127 5.013037 2.505616 0.000000 6.085245 7.687535 1.011846 1.949282 1.945018 3.217856 2.293266 3.632600 4.455795 5.038635 5.665633 5.905435 2.495096 2.697386 3.319542 3.173868 4.702197 6.617600 0.000000 7.597848 8.791946 3.390788 1.023107 3.332976 4.531788 2.127812 5.187861 5.390484 6.445540 6.613439 7.070132 3.828156 2.311436 2.749035 4.966530 5.357508 7.395861 2.596525 0.000000 7.992546 8.873321 3.208026 1.025228 2.908846 4.337616 2.126643 5.311476 5.027445 6.619745 6.398875 7.088084 2.881439 2.981696 2.463033 5.239351 4.743659 7.094045 2.509585 1.697228 0.000000 1.3712229 0.3430848 0.2887120 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= 148 148 149 149 149 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 23713 LenC2= 4339 LenP2D= 14450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.58D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 148 148 148 148 148 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1359.30247817612 -1359.31827364971 -0.015795473590 -1359.53105587540 -0.212782225687 -1359.53326420052 -0.002208325124 -1359.56394589970 -0.030681699181 -1359.56443154096 -0.000485641258 -1359.56449008394 -0.000058542975 -1359.56449746841 -0.000007384474 -1359.56453745025 -0.000039981837 -1359.56453738686 0.000000063392 -1359.56453750519 -0.000000118333 -1359.56453785189 -0.000000346697 -1359.56453785704 -0.000000005158 -1359.56453785731 -0.000000000269 -1359.56453785734 -0.000000000024 -1359.56453785733 0.000000000006 -1359.56453786 16 1.355730147887e+03 -4.930865740860e+03 1.355905882169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30741366e+00 -1.42956619e-01 -4.80955915e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.020706198 0.034132617 0.000456743 -0.040135541 0.001632329 -0.003109677 -0.009286566 0.016461599 0.024011095 0.011798150 -0.005884600 0.000690881 0.007952195 -0.002546657 -0.017696497 0.009445168 -0.001207350 0.001382900 -0.004090315 -0.001137470 -0.004826274 0.002161882 0.004941896 0.000633146 -0.001868332 -0.007309763 -0.001149783 0.014813461 -0.013595350 0.000471525 0.002512799 -0.010364860 -0.000917596 0.015933136 -0.006082849 0.000883539 0.001331728 -0.008395490 -0.008670528 -0.016954368 0.008240520 0.002514939 -0.002295411 -0.003898994 -0.004313102 0.001269042 0.003684688 0.001331820 0.003996692 -0.004314323 0.000508802 -0.005556921 -0.001999092 -0.000479132 0.016363843 -0.003292079 0.007321295 0.005098690 0.002922938 0.010406385 0.008216865 -0.001987711 -0.009450484 0.040135541 0.010549531 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1359.59184823944 -1359.59186227710 -0.000014037660 -1359.59186205706 0.000000220034 -1359.59186244901 -0.000000391947 -1359.59186245457 -0.000000005559 -1359.59186246030 -0.000000005725 -1359.59186246046 -0.000000000165 -1359.59186246050 -0.000000000043 -1359.59186246049 0.000000000018 -1359.59186246 9 1.354848032582e+03 -4.899176495617e+03 1.340862896499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707360 -100.704682 -18.745953 -14.013799 -9.976308 -9.975883 -9.961148 -9.946913 -9.929351 -9.928998 -9.923589 -9.919388 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1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 0.74384 1.22401 0.97478 1.00999 1.09186 0.92234 1.79757 1.78966 1.80014 0.22755 0.22844 0.22785 0.85929 0.75589 0.88649 0.84450 0.71406 0.92321 0.74384 1.22401 0.97473 1.01009 1.09138 0.92130 1.78176 1.80343 1.80220 0.22893 0.22721 0.22768 0.65644 0.93278 0.91290 0.56024 0.95766 0.95954 1.13234 0.85947 0.94188 0.92850 1.11384 1.14952 1.17765 0.33646 0.39618 0.44199 1.15928 0.83127 0.82480 0.77422 0.92035 1.00353 1.16027 0.18625 0.24966 0.52719 1.17442 0.81404 0.73897 0.60299 0.88875 0.85560 0.81206 0.09615 0.10914 0.07302 1.17440 0.81396 0.75877 0.39951 0.90257 0.88415 0.79959 -0.16622 -0.15526 0.11485 1.17437 0.81427 0.73370 0.62390 0.78019 0.94399 0.89284 0.05905 0.27809 0.14704 1.17436 0.81397 0.75130 0.55772 0.89335 0.91518 0.81261 0.00393 0.23288 0.21735 1.17436 0.81408 0.75009 0.54879 0.91260 0.90186 0.80584 0.12500 0.16945 0.22174 1.17446 0.81392 0.74152 0.67398 0.89964 0.80555 0.83988 -0.01552 -0.03640 0.16131 1.17438 0.81409 0.75425 0.51154 0.91527 0.89129 0.80840 0.00520 0.11500 0.21216 1.17445 0.81396 0.74198 0.67482 0.76425 0.91927 0.86292 -0.02778 0.00919 0.17528 0.51526 0.27896 0.51277 0.24175 0.51454 0.26583 0.50349 0.18172 0.51480 0.24659 0.51120 0.23266 0.46043 0.16607 0.49761 0.19378 0.49845 0.20825 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O N C C C C C C C C H H H H H H H H H -0.021455 -0.016125 -0.477827 -0.636816 -0.165132 0.473682 -0.447434 -0.372665 -0.423814 -0.058318 -0.201575 -0.108342 0.205771 0.245477 0.219632 0.314790 0.238609 0.256137 0.373499 0.308610 0.293297 0.00000 2.18444538e+00 -7.99862206e-01 -1.36339144e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5523 -2.0330 -3.4654 6.8535 -74.7535 -80.7640 -88.4619 1.5222 -7.4590 -0.5571 6.5730 0.5625 -7.1355 1.5222 -7.4590 -0.5571 240.1027 -50.6997 -37.5125 49.6602 -18.8053 -40.1003 39.6895 -14.7479 -17.2261 -8.5371 -3179.7902 -685.4902 -411.1065 79.5663 -42.4385 72.3727 -133.4648 40.8011 -156.1798 -679.4024 -660.8648 -174.1930 -72.2687 16.6050 28.2038 0 -1359.5918625 5.877E-9 3.551E-5 4.8868445,0.4182014,-5.3050459,1.1317462,-5.5455743,-0.4142251 C01 [X(C8H9Cl2N1O1)] 2.1844454 -0.7998622 -1.3633914 @ -0.000014130 0.000013915 -0.000006079 -0.000007075 0.000001007 -0.000001995 -0.000008047 -0.000004906 -0.000005481 -0.000108482 -0.000040394 -0.000038786 0.000033257 -0.000000773 -0.000021182 -0.000012093 0.000022719 0.000039212 0.000163513 0.000080830 0.000085539 0.000034409 -0.000049796 -0.000048397 -0.000033467 -0.000006937 -0.000007825 0.000010777 0.000031418 0.000020936 0.000046833 0.000009583 0.000003810 -0.000024679 -0.000028932 -0.000023706 0.000003196 0.000002832 -0.000010205 -0.000047513 -0.000010583 -0.000012174 -0.000013934 -0.000027094 -0.000002638 -0.000024969 0.000013325 0.000016526 0.000009833 -0.000004353 0.000004756 -0.000005592 -0.000004538 -0.000000548 -0.000030003 -0.000007165 -0.000004138 0.000021992 0.000000756 0.000005863 0.000006175 0.000009085 0.000006512 196.99769999999995 AuxInfo=1/0/N:9,11,8,7,6,12,10,5,2,1,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:21ClClONCC3CC3C3C3C3C3HHHHHHHHH/rB:;;;s3;s5;s4s5;s6;s6;s1s8;s9;s2s10s11;s5;s7;s7;s8;s9;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000019349 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H9Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.99769999999995 0 1 AuxInfo=1/0/N:9,11,8,7,6,12,10,5,2,1,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:21ClClONCC3CC3C3C3C3C3HHHHHHHHH/rB:;;;s3;s5;s4s5;s6;s6;s1s8;s9;s2s10s11;s5;s7;s7;s8;s9;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6312.inp" -scrdir="/scratch/" chk=000019349-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000019349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000221 0.000077 0.018128 0.006894 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.850620e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 843.8736954451 154 348 154 53 53 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 21 21 21 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 0 196.99769999999995 AuxInfo=1/0/N:9,11,8,7,6,12,10,5,2,1,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:21ClClONCC3CC3C3C3C3C3HHHHHHHHH/rB:;;;s3;s5;s4s5;s6;s6;s1s8;s9;s2s10s11;s5;s7;s7;s8;s9;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.293173 0.000000 5.251393 6.823005 0.000000 7.196022 8.266957 2.659984 0.000000 5.310595 6.163374 1.453766 2.466329 0.000000 4.102781 4.644597 2.443166 3.805390 1.519379 0.000000 6.128866 6.864032 2.437039 1.482323 1.568620 2.553673 0.000000 2.777665 4.130546 2.764813 4.612507 2.540902 1.413521 3.503406 0.000000 4.626542 4.100251 3.756303 4.655493 2.551381 1.417037 3.268062 2.443109 0.000000 1.814043 2.820722 4.167063 5.919069 3.835190 2.444125 4.692312 1.408180 2.812773 0.000000 4.123308 2.780485 4.886906 5.957131 3.848947 2.455447 4.524702 2.826578 1.410515 2.441301 0.000000 2.813492 1.813271 5.051363 6.494635 4.350444 2.831577 5.113760 2.447453 2.440693 1.411038 1.410773 0.000000 6.095264 6.622893 2.113931 2.834507 1.115010 2.156676 2.191740 3.349593 2.741694 4.534047 4.112815 4.843525 0.000000 5.612769 6.530473 2.783954 2.104223 2.184057 2.684480 1.104464 3.268375 3.473134 4.341900 4.502521 4.864644 3.085515 0.000000 6.661855 6.872510 3.396563 2.186591 2.213346 2.901439 1.109496 4.065161 3.115740 5.074029 4.356452 5.197326 2.464142 1.790468 0.000000 2.916499 5.004878 2.356531 4.471527 2.724220 2.163246 3.653848 1.092997 3.427317 2.184402 3.919263 3.444173 3.626714 3.359460 4.452159 0.000000 5.722657 4.946901 4.148885 4.574942 2.769615 2.186596 3.268646 3.440927 1.096338 3.908919 2.166644 3.428483 2.600345 3.723326 2.805499 4.336731 0.000000 4.980447 2.886295 5.874863 6.739446 4.733870 3.451392 5.296098 3.920379 2.184569 3.428228 1.093890 2.167105 4.846478 5.326996 4.934128 5.013037 2.505616 0.000000 6.085244 7.687535 1.011845 1.949282 1.945018 3.217855 2.293266 3.632600 4.455795 5.038634 5.665633 5.905435 2.495095 2.697386 3.319542 3.173868 4.702197 6.617600 0.000000 7.597848 8.791946 3.390788 1.023106 3.332976 4.531788 2.127812 5.187861 5.390484 6.445540 6.613438 7.070132 3.828155 2.311436 2.749034 4.966530 5.357508 7.395861 2.596525 0.000000 7.992546 8.873321 3.208026 1.025228 2.908846 4.337616 2.126643 5.311476 5.027445 6.619744 6.398875 7.088084 2.881439 2.981696 2.463032 5.239351 4.743659 7.094044 2.509586 1.697228 0.000000 C8H9Cl2NO 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 0 196.99769999999995 AuxInfo=1/0/N:9,11,8,7,6,12,10,5,2,1,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:21ClClONCC3CC3C3C3C3C3HHHHHHHHH/rB:;;;s3;s5;s4s5;s6;s6;s1s8;s9;s2s10s11;s5;s7;s7;s8;s9;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 1.3712229 0.3430848 0.2887120 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= 4851 NPrTT= 23713 LenC2= 4339 LenP2D= 14450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.58D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 148 148 148 148 148 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1359.36717920470 -1358.84377789316 0.523401311540 -1359.40555535333 -0.561777460164 -1359.57243122003 -0.166875866705 -1359.58357423187 -0.011143011840 -1359.59063962132 -0.007065389451 -1359.59166513701 -0.001025515685 -1359.59175073626 -0.000085599254 -1359.59175765190 -0.000006915639 -1359.59175895762 -0.000001305717 -1359.59186395523 -0.000104997614 -1359.59186399488 -0.000000039649 -1359.59186406849 -0.000000073616 -1359.59186427073 -0.000000202232 -1359.59186428511 -0.000000014384 -1359.59186428554 -0.000000000427 -1359.59186428557 -0.000000000029 -1359.59186428558 -0.000000000010 -1359.59186428558 -0.000000000001 -1359.59186429 19 1.354848139266e+03 -4.899176923658e+03 1.340863224661e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096347. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.11D-15 1.52D-09 XBig12= 2.79D+02 7.41D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.11D-15 1.52D-09 XBig12= 5.80D+01 1.52D+00. 63 vectors produced by pass 2 Test12= 8.11D-15 1.52D-09 XBig12= 4.62D-01 1.42D-01. 63 vectors produced by pass 3 Test12= 8.11D-15 1.52D-09 XBig12= 1.24D-03 4.03D-03. 46 vectors produced by pass 4 Test12= 8.11D-15 1.52D-09 XBig12= 2.21D-07 6.84D-05. 6 vectors produced by pass 5 Test12= 8.11D-15 1.52D-09 XBig12= 1.02D-11 2.90D-07. 2 vectors produced by pass 6 Test12= 8.11D-15 1.52D-09 XBig12= 1.58D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 306 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.765 3.968 117.525 5.480 3.506 60.713 280.179 11.195 234.052 20.288 9.179 92.736 (Enter /mnt/data/applications/G09/g09/l716.exe) PT750.600S 2017-04-24T16:49:50.000+02:00 -100.70735 -100.70467 -18.74597 -14.01379 -9.97631 -9.97588 -9.96115 -9.94691 -9.92935 -9.92899 -9.92359 -9.91938 -9.18628 -9.18362 -7.01235 -7.00968 -6.99826 -6.99769 -6.99565 -6.99497 -0.92681 -0.82964 -0.82706 -0.77579 -0.76890 -0.70082 -0.68054 -0.64656 -0.57984 -0.56516 -0.52677 -0.48619 -0.46086 -0.45293 -0.43542 -0.42420 -0.41041 -0.40830 -0.39104 -0.38248 -0.36596 -0.34361 -0.33459 -0.32722 -0.29637 -0.29044 -0.27928 -0.27716 -0.25951 -0.23502 -0.22628 -0.22374 -0.20700 -0.05409 -0.05192 -0.04059 0.01734 0.03302 0.07499 0.08397 0.08955 0.10084 0.11463 0.11871 0.14305 0.15095 0.15834 0.16277 0.16921 0.18906 0.20108 0.21661 0.23462 0.25607 0.26692 0.27652 0.28790 0.30214 0.31143 0.33067 0.33478 0.34575 0.35307 0.35979 0.36746 0.38365 0.39410 0.39935 0.41087 0.41561 0.42601 0.46094 0.46955 0.48065 0.50208 0.51420 0.51746 0.53525 0.57502 0.60156 0.60828 0.62097 0.62272 0.65122 0.66565 0.68058 0.71550 0.71915 0.72917 0.74859 0.77232 0.79365 0.84751 0.88254 0.90995 0.92100 0.93096 0.94264 0.96612 0.97100 0.98250 1.00502 1.02339 1.04841 1.09208 1.12210 1.13666 1.15475 1.20445 1.26773 1.29809 1.40072 1.43745 1.74096 5.85559 5.85885 5.89238 5.89838 5.92101 5.95703 8.74417 8.90524 22.26864 22.49256 22.54373 22.57000 22.61215 22.64249 22.68525 22.77017 31.42710 41.54257 217.63895 217.81792 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 Cl Cl O N C C C C C C C C H H H H H H H H H -0.021476 -0.016124 -0.477789 -0.636830 -0.165139 0.473561 -0.447329 -0.372794 -0.423607 -0.058269 -0.201645 -0.108326 0.205725 0.245448 0.219611 0.314890 0.238539 0.256150 0.373511 0.308607 0.293287 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O N C C C C C C C C -0.021476 -0.016124 -0.104278 -0.034936 0.040586 0.473561 0.017730 -0.057904 -0.185068 -0.058269 0.054505 -0.108326 0.00000 -2.24628098e+00 -1.29751245e+00 7.35583169e-01 1.67764730e+02 3.96761254e+00 1.17524578e+02 5.48047439e+00 3.50570479e+00 6.07134030e+01 -6.1472 -0.0015 -0.0012 0.0021 1.4355 6.3872 34.3996 61.5727 98.5298 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 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