Gaussian 09 GINC-KIMIK2020 CBGUSER 000160014 EM64L-G09RevD.01 1-Sep-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 144.1533 0 1 AuxInfo=1/0/N:9,10,5,4,8,7,6,3,2,1/CRV:5.3,6.3,7.3,10.1/rA:22S1NNCCC3C3C3CCHHHHHHHHHHHH/rB:;;s2;s4;s1s2s3;s2;s3s7;s5;s3;s4;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11625.inp" -scrdir="/scratch/" chk=000160014.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 000160014 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 8 9 9 9 10 10 10 6 4 6 7 6 8 10 5 11 12 9 13 14 8 15 16 17 18 19 20 21 22 1.6658 1.4499 1.429 1.3793 1.4291 1.3793 1.4499 1.524 1.0968 1.0954 1.5222 1.0967 1.0964 1.337 1.0781 1.0781 1.0946 1.0943 1.0945 1.0942 1.0915 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 6 6 8 2 2 2 5 5 11 4 4 4 9 9 13 1 1 2 2 2 8 3 3 7 5 5 5 17 17 18 3 3 3 20 20 21 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 7 7 8 10 10 5 11 12 11 12 12 9 13 14 13 14 14 2 3 3 8 15 15 7 16 16 17 18 19 18 19 19 20 21 22 21 22 22 129.0802 122.3669 108.5526 108.5419 129.0808 122.3767 112.3877 108.6527 108.5722 110.5411 109.4828 107.0407 112.737 109.6926 109.9265 108.8629 109.0341 106.3811 127.955 127.9516 104.0933 109.4032 121.9181 128.6786 109.4088 121.771 128.8202 110.8977 110.299 110.8797 108.1588 108.3369 108.1722 108.8694 111.3862 108.9062 109.0522 109.5493 109.0574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 6 6 6 7 7 7 4 4 7 7 4 4 6 6 8 8 10 10 6 6 10 10 6 6 6 8 8 8 2 2 2 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 2 2 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 4 4 4 4 4 4 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 5 11 12 5 11 12 1 3 1 3 8 15 8 15 1 2 1 2 7 16 7 16 20 21 22 20 21 22 9 13 14 9 13 14 9 13 14 17 18 19 17 18 19 17 18 19 3 16 3 16 -89.7865 147.5594 31.4742 89.9971 -32.657 -148.7423 -0.0014 179.9023 -179.8085 0.0951 -179.871 0.0129 -0.0483 179.8357 179.7953 -0.1084 0.0602 -179.8435 0.0845 -179.8706 179.841 -0.1141 119.5264 -0.7602 -121.0773 -60.1762 179.5372 59.2201 -179.1003 -57.613 59.0259 -57.5173 63.97 -179.3911 60.1617 -178.351 -61.7121 60.0996 179.8958 -60.3028 -61.8571 57.9391 177.7404 -177.5239 -57.7277 62.0737 -0.0225 179.9285 -179.8963 0.0547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 3916 NPrTT= 19160 LenC2= 3700 LenP2D= 12673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.79D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00412 0.00465 0.00797 0.01032 0.01272 0.01332 0.01397 0.02197 0.02240 0.02593 0.03744 0.04327 0.04377 0.04833 0.05279 0.05535 0.05606 0.07487 0.07880 0.08169 0.09575 0.12049 0.12861 0.15464 0.15880 0.16000 0.16000 0.16001 0.16094 0.16133 0.16231 0.21169 0.22070 0.22364 0.23055 0.24979 0.25153 0.26147 0.29897 0.30964 0.33070 0.34027 0.34076 0.34138 0.34241 0.34295 0.34307 0.34341 0.34376 0.34445 0.35020 0.36241 0.36474 0.38135 0.38358 0.39233 0.40431 0.46032 0.50056 0.54576 RFO step: Lambda=-1.97636824D-07. 1 2 3 0.00190116 0.00000205 0.00000000 0.00000136 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.25132 2.78146 2.65034 2.65665 2.65559 2.65845 2.76648 2.92031 2.09061 2.08953 2.91543 2.09328 2.08969 2.60679 2.05152 2.05142 2.09159 2.08710 2.08967 2.08676 2.08526 2.08663 2.15151 2.20272 1.92803 1.92629 2.15793 2.19896 1.96531 1.89126 1.86453 1.93395 1.90906 1.89740 1.94347 1.91231 1.88764 1.92353 1.92203 1.87319 2.22533 2.23525 1.82261 1.87438 2.13523 2.27356 1.87343 2.13593 2.27383 1.94616 1.93638 1.93629 1.88029 1.88274 1.87929 1.93369 1.87126 1.93300 1.90685 1.91146 1.90691 -1.53691 2.60075 0.55919 1.55414 -0.59138 -2.63293 -0.03610 3.10736 -3.13417 0.00929 -3.10594 0.04142 -0.00944 3.13791 3.13766 -0.00582 -0.00620 3.13351 0.00026 3.13969 -3.13900 0.00043 2.07813 -0.00124 -2.08029 -1.06609 3.13773 1.05867 3.12249 -1.02822 1.00840 -1.03926 1.09322 3.12984 1.05227 -3.09844 -1.06182 1.05322 -3.13398 -1.04581 -1.07277 1.02322 3.11139 -3.13611 -1.04012 1.04805 0.00548 -3.13372 3.14069 0.00149 -0.00018 -0.00002 -0.00006 0.00006 -0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 0.00007 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00003 0.00005 0.00000 -0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00005 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00013 -0.00001 0.00005 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00004 0.00002 0.00010 -0.00011 0.00000 -0.00002 0.00009 -0.00007 -0.00002 0.00002 0.00004 0.00002 0.00000 -0.00006 0.00003 0.00001 0.00005 -0.00002 -0.00004 -0.00002 0.00005 -0.00004 -0.00001 -0.00001 0.00005 -0.00004 0.00004 0.00002 -0.00006 -0.00001 -0.00004 0.00002 0.00000 0.00001 0.00002 0.00003 0.00003 0.00002 -0.00002 -0.00001 -0.00004 0.00032 0.00029 0.00033 0.00020 0.00018 0.00021 0.00005 -0.00036 0.00015 -0.00026 0.00022 0.00026 0.00011 0.00016 -0.00011 0.00031 -0.00021 0.00021 -0.00025 -0.00016 -0.00015 -0.00006 0.00026 0.00026 0.00027 0.00015 0.00014 0.00016 -0.00012 -0.00013 -0.00012 -0.00010 -0.00011 -0.00010 -0.00016 -0.00016 -0.00016 -0.00012 -0.00014 -0.00014 -0.00013 -0.00016 -0.00015 -0.00006 -0.00009 -0.00008 0.00008 -0.00002 0.00004 -0.00006 -0.00030 0.00003 -0.00020 0.00009 -0.00002 0.00002 -0.00008 -0.00003 -0.00002 0.00001 0.00005 0.00004 0.00001 0.00002 0.00000 0.00002 0.00004 0.00003 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00005 0.00005 0.00014 0.00003 -0.00017 -0.00005 -0.00018 0.00028 0.00005 -0.00002 -0.00009 0.00011 -0.00005 -0.00010 0.00002 -0.00003 0.00005 0.00001 0.00006 -0.00006 0.00003 0.00011 -0.00014 -0.00016 0.00019 -0.00003 0.00007 -0.00008 -0.00002 -0.00002 0.00001 0.00004 -0.00019 0.00000 0.00002 0.00016 0.00006 -0.00005 0.00278 0.00287 0.00291 0.00155 0.00164 0.00169 -0.00135 -0.00115 -0.00029 -0.00009 0.00181 0.00193 0.00072 0.00083 -0.00037 -0.00057 -0.00022 -0.00042 0.00102 0.00003 0.00087 -0.00012 0.00232 0.00222 0.00228 0.00248 0.00239 0.00244 -0.00099 -0.00093 -0.00095 -0.00121 -0.00115 -0.00117 -0.00130 -0.00124 -0.00126 -0.00094 -0.00098 -0.00099 -0.00096 -0.00100 -0.00101 -0.00102 -0.00106 -0.00107 -0.00104 0.00006 -0.00117 -0.00007 -0.00043 0.00002 -0.00015 0.00008 -0.00002 0.00001 -0.00006 -0.00003 -0.00001 0.00000 0.00004 0.00005 0.00001 -0.00001 0.00001 0.00003 0.00004 0.00004 0.00001 0.00002 -0.00004 0.00005 0.00006 -0.00016 0.00005 0.00013 0.00012 -0.00025 -0.00007 -0.00016 0.00032 0.00007 -0.00001 -0.00014 0.00014 -0.00004 -0.00005 0.00000 -0.00008 0.00003 0.00005 0.00002 -0.00007 0.00002 0.00016 -0.00018 -0.00012 0.00021 -0.00009 0.00006 -0.00012 0.00000 -0.00002 0.00002 0.00006 -0.00016 0.00003 0.00004 0.00014 0.00005 -0.00009 0.00309 0.00316 0.00325 0.00175 0.00182 0.00190 -0.00130 -0.00151 -0.00013 -0.00035 0.00203 0.00219 0.00083 0.00099 -0.00047 -0.00026 -0.00043 -0.00021 0.00077 -0.00013 0.00072 -0.00018 0.00258 0.00248 0.00255 0.00263 0.00253 0.00260 -0.00111 -0.00106 -0.00107 -0.00132 -0.00126 -0.00128 -0.00146 -0.00141 -0.00142 -0.00106 -0.00112 -0.00113 -0.00109 -0.00116 -0.00116 -0.00108 -0.00115 -0.00115 -0.00096 0.00004 -0.00113 -0.00014 3.25088 2.78147 2.65019 2.65674 2.65557 2.65845 2.76642 2.92028 2.09060 2.08953 2.91547 2.09334 2.08970 2.60678 2.05154 2.05145 2.09164 2.08714 2.08968 2.08678 2.08521 2.08669 2.15157 2.20256 1.92808 1.92641 2.15806 2.19871 1.96524 1.89110 1.86485 1.93401 1.90905 1.89726 1.94361 1.91227 1.88759 1.92352 1.92196 1.87322 2.22539 2.23527 1.82253 1.87439 2.13539 2.27339 1.87331 2.13613 2.27374 1.94622 1.93627 1.93629 1.88028 1.88276 1.87935 1.93353 1.87129 1.93303 1.90699 1.91151 1.90683 -1.53382 2.60392 0.56244 1.55589 -0.58956 -2.63103 -0.03740 3.10585 -3.13430 0.00894 -3.10391 0.04361 -0.00861 3.13891 3.13718 -0.00607 -0.00663 3.13330 0.00103 3.13955 -3.13828 0.00025 2.08071 0.00124 -2.07774 -1.06346 3.14026 1.06128 3.12138 -1.02927 1.00733 -1.04058 1.09196 3.12857 1.05080 -3.09984 -1.06324 1.05216 -3.13510 -1.04693 -1.07386 1.02206 3.11023 -3.13719 -1.04126 1.04690 0.00452 -3.13367 3.13955 0.00136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000026 0.006718 0.001901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.191278e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 8 9 9 9 10 10 10 6 4 6 7 6 8 10 5 11 12 9 13 14 8 15 16 17 18 19 20 21 22 1.7205 1.4719 1.4025 1.4058 1.4053 1.4068 1.464 1.5454 1.1063 1.1057 1.5428 1.1077 1.1058 1.3795 1.0856 1.0856 1.1068 1.1044 1.1058 1.1043 1.1035 1.1042 -DE/DX = -0.0002|-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|-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 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 4 4 6 6 6 8 2 2 2 5 5 11 4 4 4 9 9 13 1 1 2 2 2 8 3 3 7 5 5 5 17 17 18 3 3 3 20 20 21 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 7 7 8 10 10 5 11 12 11 12 12 9 13 14 13 14 14 2 3 3 8 15 15 7 16 16 17 18 19 18 19 19 20 21 22 21 22 22 123.2726 126.2067 110.468 110.3682 123.6406 125.9911 112.6039 108.3613 106.8298 110.807 109.381 108.7132 111.3525 109.5675 108.1538 110.2099 110.1244 107.3257 127.5021 128.0702 104.4276 107.3938 122.3396 130.2656 107.3395 122.3797 130.2806 111.5067 110.9466 110.9414 107.7329 107.8732 107.6756 110.7924 107.2151 110.7526 109.2546 109.5185 109.2582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D48 D49 6 6 6 7 7 7 4 4 7 7 4 4 6 6 8 8 10 10 6 6 10 10 6 6 6 8 8 8 2 2 2 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 2 2 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 4 4 4 4 4 4 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 5 11 12 5 11 12 1 3 1 3 8 15 8 15 1 2 1 2 7 16 7 16 20 21 22 20 21 22 9 13 14 9 13 14 9 13 14 17 18 19 17 18 19 17 18 19 3 16 3 -88.0586 149.0121 32.0395 89.0459 -33.8834 -150.856 -2.0683 178.0387 -179.5748 0.5322 -177.9572 2.3731 -0.541 179.7893 179.7746 -0.3333 -0.3553 179.5369 0.0149 179.8908 -179.8515 0.0244 119.0681 -0.0711 -119.192 -61.0823 179.7785 60.6575 178.9054 -58.9124 57.7773 -59.5451 62.6371 179.3268 60.2904 -177.5274 -60.8377 60.3451 -179.5636 -59.9203 -61.4651 58.6262 178.2694 -179.6856 -59.5943 60.0489 0.3138 -179.5487 179.9481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.1533 AuxInfo=1/0/N:9,10,5,4,8,7,6,3,2,1/CRV:5.3,6.3,7.3,10.1/rA:22S1NNCCC3C3C3CCHHHHHHHHHHHH/rB:;;s2;s4;s1s2s3;s2;s3s7;s5;s3;s4;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.782978 0.000000 2.783037 2.253583 0.000000 3.372800 1.449937 3.680960 0.000000 3.995590 2.471438 4.482479 1.523973 0.000000 1.665826 1.428954 1.429066 2.599328 3.434572 0.000000 3.903292 1.379253 2.217170 2.479079 3.317906 2.280006 0.000000 3.903303 2.217027 1.379335 3.596811 4.393667 2.280010 1.337015 0.000000 5.119890 3.825153 5.943367 2.536277 1.522178 4.807389 4.661385 5.831260 0.000000 3.372803 3.680866 1.449854 5.079434 5.817143 2.599359 3.596906 2.479193 7.284704 0.000000 4.331142 2.079063 4.266130 1.096790 2.167582 3.399167 2.616403 3.883156 2.777182 5.699343 0.000000 3.019143 2.077011 4.049765 1.095410 2.153130 2.762616 3.307694 4.255797 2.780895 5.333203 1.762678 0.000000 4.645721 2.713382 4.538292 2.156793 1.096737 3.783231 3.111894 4.187336 2.144605 5.871509 2.526127 3.060570 0.000000 3.476758 2.727536 4.358485 2.159548 1.096443 3.245794 3.726246 4.554132 2.146586 5.541403 3.073182 2.498247 1.755932 0.000000 4.875615 2.153335 3.269106 2.742969 3.441507 3.306129 1.078064 2.179776 4.593178 4.600043 2.489102 3.703591 3.028595 4.094286 0.000000 4.874594 3.269437 2.151893 4.600790 5.339707 3.305446 2.181041 1.078053 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74100 1.22743 0.97667 1.00992 1.05831 0.83190 1.80736 1.78889 1.80131 0.21030 0.21358 0.21177 0.80344 0.56459 0.71733 0.91564 0.28620 0.83964 1.15918 0.83110 0.83034 0.67406 0.99000 0.97245 1.13322 0.08579 0.00437 0.39050 1.15917 0.83113 0.82923 0.66849 0.98080 0.97668 1.13701 0.07837 0.02348 0.39349 1.17427 0.81426 0.73791 0.61882 0.76161 0.98075 0.92252 0.02490 0.19631 0.12543 1.17425 0.81429 0.72894 0.58091 0.86630 0.93727 0.87917 0.04498 0.21218 0.12491 1.17449 0.81430 0.77690 0.45770 0.77902 0.92796 0.82255 0.21136 0.02503 0.25417 1.17423 0.81425 0.75682 0.41263 0.92957 0.86569 0.86507 0.05537 0.08283 0.23890 1.17422 0.81426 0.75470 0.42355 0.95277 0.83671 0.87167 0.08937 0.05082 0.24362 1.17421 0.81437 0.72587 0.67225 0.87499 0.92622 0.92564 0.12719 0.21900 0.21984 1.17419 0.81442 0.73753 0.69458 0.78316 0.98076 0.95519 0.08857 0.21694 0.18347 0.51803 0.27481 0.51184 0.23997 0.51884 0.27534 0.51481 0.23948 0.51570 0.22108 0.51552 0.22383 0.51548 0.27896 0.51437 0.25943 0.51440 0.26391 0.51495 0.24726 0.50639 0.22029 0.51497 0.24734 -0.2798 4.7830 0.3976 4.8077 -54.6932 -74.4316 -69.9480 -2.3544 -2.7609 -1.1583 11.6644 -8.0740 -3.5904 -2.3544 -2.7609 -1.1583 -34.7436 82.5665 2.9238 3.4897 20.9521 6.6569 2.5449 17.0687 1.4041 -0.8871 -1807.0509 -754.5535 -160.9998 -39.0682 -6.7546 -50.1778 -13.5802 -1.5288 -9.7582 -431.2758 -335.4239 -159.2463 -5.1317 -8.7823 -11.3300 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1533 AuxInfo=1/0/N:9,10,5,4,8,7,6,3,2,1/CRV:5.3,6.3,7.3,10.1/rA:22S1NNCCC3C3C3CCHHHHHHHHHHHH/rB:;;s2;s4;s1s2s3;s2;s3s7;s5;s3;s4;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.804511 0.000000 2.813676 2.218994 0.000000 3.260556 1.471883 3.642600 0.000000 3.857453 2.510596 4.438019 1.545360 0.000000 1.720524 1.402502 1.405276 2.529529 3.366880 0.000000 3.980685 1.405841 2.244698 2.566597 3.414187 2.307019 0.000000 3.985418 2.244712 1.406789 3.673094 4.471967 2.308679 1.379452 0.000000 4.900380 3.867715 5.898367 2.550387 1.542781 4.722666 4.789329 5.939952 0.000000 3.280019 3.636491 1.463959 4.998709 5.717426 2.529298 3.664585 2.557886 7.163724 0.000000 4.243159 2.101484 4.280893 1.106304 2.196962 3.360886 2.727351 4.010219 2.806803 5.697890 0.000000 2.802359 2.081224 3.941999 1.105729 2.178272 2.636709 3.373624 4.283462 2.790673 5.139008 1.797630 0.000000 4.584085 2.762590 4.554009 2.182158 1.107718 3.764282 3.216771 4.302926 2.188144 5.870210 2.549447 3.092924 0.000000 3.295042 2.730928 4.229071 2.162368 1.105815 3.126128 3.764138 4.546721 2.185624 5.325544 3.091650 2.493441 1.783099 0.000000 4.946966 2.188106 3.311537 2.869118 3.590338 3.333733 1.085620 2.239933 4.796128 4.698831 2.646024 3.820983 3.174873 4.186487 0.000000 4.954482 3.311409 2.189333 4.707450 5.451840 3.335918 2.240018 1.085564 6.921820 2.861003 4.943422 5.352802 5.153842 5.536409 2.782974 0.000000 5.643378 4.199281 6.366290 2.823399 2.203922 5.265280 4.930356 6.209096 1.106824 7.721655 2.627206 3.170815 2.559869 3.114673 4.715906 7.139954 0.000000 5.579144 4.694531 6.592794 3.515102 2.195057 5.470429 5.539740 6.635901 1.104447 7.802106 3.823587 3.800479 2.532158 2.536025 5.521051 7.577131 1.785922 0.000000 4.651219 4.176064 6.131272 2.810967 2.196015 4.824131 5.300917 6.375092 1.105805 7.307733 3.165327 2.596540 3.111100 2.539541 5.447781 7.414999 1.788614 1.784446 0.000000 4.013709 4.239134 2.123748 5.610509 6.104728 3.247831 4.096259 2.902005 7.602384 1.104265 6.334293 5.878542 6.108384 5.639286 5.059825 2.956735 8.200963 8.122316 7.846636 0.000000 2.679218 3.908707 2.077746 5.090778 5.759688 2.571650 4.297227 3.414102 7.111131 1.103471 5.911773 5.019375 6.088526 5.225319 5.376316 3.894175 7.770845 7.732695 7.106010 1.800196 0.000000 4.018582 4.234162 2.123203 5.619226 6.524322 3.248036 4.092931 2.898730 7.944825 1.104199 6.181911 5.722834 6.676828 6.242389 5.055584 2.951540 8.411093 8.661594 8.064408 1.803729 1.800181 0.000000 1.8244655 0.7589705 0.5694814 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3916 NPrTT= 19160 LenC2= 3709 LenP2D= 12671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.05D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -780.741591179736 -780.790492392538 -0.048901212802 -780.891791369623 -0.101298977085 -780.893286415293 -0.001495045670 -780.910218396052 -0.016931980759 -780.911631294348 -0.001412898296 -780.911724659679 -0.000093365330 -780.911731365886 -0.000006706208 -780.911708341623 0.000023024263 -780.911707959665 0.000000381958 -780.911708632166 -0.000000672500 -780.911708672955 -0.000000040789 -780.911708694591 -0.000000021636 -780.911708694771 -0.000000000180 -780.911708694803 -0.000000000032 -780.911708694789 0.000000000014 -780.911708695 16 7.784809197368e+02 -3.061985834136e+03 8.897530436114e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10062612e-01 1.88179569e+00 1.56446046e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003268393 -0.029273187 -0.001357748 -0.021793975 -0.011948517 0.000643344 0.022751591 -0.014447023 -0.005053127 0.002262342 -0.011927251 -0.001937938 0.001542423 0.000159425 0.008170629 -0.002024579 0.024639598 0.001205812 0.029942888 0.024061069 -0.005307080 -0.035604016 0.018472410 0.008203008 0.001654280 -0.000358759 -0.001395230 0.001498105 -0.002263394 -0.000228303 0.000891943 0.005501565 -0.003228673 -0.000551942 -0.007009901 -0.002988336 -0.002702909 0.006369893 0.003728763 -0.004697600 -0.004921348 0.001741634 0.003259922 0.004762510 -0.000799218 -0.004015234 0.004298357 0.000825638 0.004442741 0.005306602 -0.004355040 0.004621451 -0.000612160 0.004531066 0.002533122 -0.005753670 -0.003857267 -0.004560811 0.000579989 0.006359633 0.003964786 -0.006554766 -0.001041566 -0.006682919 0.000918556 -0.003859999 0.035604016 0.010217334 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -780.922829621565 -780.922849747731 -0.000020126166 -780.922848440536 0.000001307195 -780.922850172751 -0.000001732215 -780.922850193026 -0.000000020275 -780.922850203789 -0.000000010763 -780.922850204089 -0.000000000300 -780.922850204119 -0.000000000029 -780.922850204126 -0.000000000008 -780.922850204125 0.000000000001 -780.922850204 10 7.779655998018e+02 -3.057452850004e+03 8.878079552371e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 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 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 -88.011445 -14.060291 -14.057319 -9.987749 -9.944991 -9.944480 -9.938288 -9.933587 -9.897405 -9.886941 -7.613101 -5.637597 -5.627752 -5.624766 -0.954048 -0.852734 -0.732745 -0.709345 -0.674094 -0.625220 -0.610399 -0.565787 -0.542997 -0.508252 -0.475394 -0.432408 -0.428345 -0.416990 -0.413333 -0.394751 -0.389809 -0.357921 -0.352032 -0.341581 -0.324117 -0.313219 -0.307713 -0.292165 -0.250063 -0.245905 -0.166627 -0.156334 -0.017309 -0.014255 0.066657 0.072010 0.084637 0.094053 0.097138 0.114045 0.116764 0.121601 0.131521 0.142355 0.154741 0.160524 0.173301 0.174588 0.178261 0.186313 0.197353 0.209993 0.217470 0.227166 0.241875 0.250995 0.266712 0.271467 0.279428 0.291806 0.299650 0.311419 0.315569 0.325801 0.335936 0.351430 0.370515 0.374023 0.395028 0.402534 0.423053 0.434614 0.445204 0.471564 0.495985 0.531196 0.561092 0.594764 0.603747 0.613636 0.644354 0.679487 0.708949 0.725227 0.833361 0.852239 0.857636 0.865419 0.883852 0.891933 0.907286 0.963452 0.988018 1.042272 1.048640 1.054185 1.058177 1.083765 1.111947 1.122506 1.134445 1.153369 1.179940 1.245383 1.263382 1.336614 1.439868 1.470414 5.174169 5.220610 5.227899 7.435976 22.394092 22.413408 22.500807 22.544296 22.598588 22.631003 22.653056 31.449472 31.475641 191.676847 121.096285 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74102 1.22740 0.97712 1.00971 1.05986 0.84696 1.80706 1.78709 1.80203 0.21054 0.21393 0.21183 0.79645 0.54039 0.72393 0.92543 0.30353 0.87186 1.15921 0.83108 0.83143 0.68606 0.99173 0.96639 1.12443 0.10115 0.00377 0.39012 1.15920 0.83111 0.83007 0.68038 0.98575 0.96922 1.12843 0.08653 0.03241 0.38977 1.17433 0.81425 0.73701 0.63147 0.75001 0.97156 0.91476 0.02425 0.19941 0.12650 1.17430 0.81431 0.72771 0.59827 0.85902 0.92890 0.86945 0.05503 0.19629 0.12418 1.17450 0.81430 0.77354 0.46642 0.78905 0.92116 0.81154 0.18476 0.01888 0.24842 1.17431 0.81433 0.75752 0.43640 0.90685 0.85437 0.85668 0.05794 0.08768 0.24561 1.17431 0.81432 0.75591 0.44486 0.94046 0.81475 0.86186 0.09991 0.04942 0.24892 1.17425 0.81440 0.72443 0.68497 0.86785 0.91793 0.91842 0.13431 0.21923 0.22123 1.17422 0.81442 0.73550 0.70009 0.80155 0.95118 0.94774 0.09817 0.19470 0.19262 0.51436 0.27995 0.50548 0.24661 0.51410 0.28646 0.51013 0.24717 0.51063 0.22620 0.51041 0.22879 0.51069 0.28526 0.51039 0.26600 0.50976 0.26775 0.51044 0.25499 0.49940 0.22824 0.51041 0.25481 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 S N N C C C C C C C H H H H H H H H H H H H -0.056139 -0.085380 -0.092863 -0.343542 -0.347463 -0.202558 -0.191692 -0.204724 -0.677005 -0.610199 0.205690 0.247911 0.199440 0.242701 0.263166 0.260805 0.204052 0.223607 0.222484 0.234572 0.272355 0.234783 0.00000 -1.68696901e-01 1.88747159e+00 1.43217782e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4288 4.7975 0.3640 4.8303 -55.1465 -73.1976 -70.4485 -1.9768 -2.8531 -1.2594 11.1177 -6.9334 -4.1844 -1.9768 -2.8531 -1.2594 -35.5673 71.7884 2.9420 0.9010 17.7493 6.1251 1.2561 13.3510 0.6897 -1.3175 -1762.6158 -746.2712 -165.5082 -15.8299 -9.1931 -24.9962 -7.1417 -3.4500 -3.4342 -423.5257 -329.6069 -162.7567 -2.8071 -9.6103 -1.2436 0 -780.9228502 3.304E-9 4.747E-5 8.2657562,-5.1547914,-3.1109649,-1.4696707,-2.1212071,-0.9363469 C01 [X(C7H12N2S1)] -0.1686969 1.8874716 0.1432178 @ -0.000024085 0.000182157 0.000000220 -0.000042689 -0.000093910 -0.000038512 0.000051836 -0.000061630 -0.000037693 -0.000052441 -0.000006792 0.000100273 -0.000005879 -0.000025623 -0.000034604 0.000057524 -0.000166514 0.000000942 0.000081947 0.000046474 -0.000024720 -0.000111036 0.000029628 0.000106282 0.000002874 -0.000015925 0.000005459 0.000046238 0.000029566 -0.000008332 0.000004560 0.000013063 -0.000002943 0.000034199 0.000004480 -0.000039833 -0.000000718 0.000027552 0.000021425 -0.000012872 -0.000010840 0.000009076 -0.000019801 0.000015866 -0.000038775 0.000001288 0.000021300 -0.000005604 0.000013334 0.000011680 -0.000011717 0.000001844 0.000010545 0.000028714 0.000001323 -0.000012877 0.000001028 -0.000011999 0.000028450 0.000001854 0.000001949 -0.000004008 0.000002795 -0.000017395 -0.000022640 -0.000035334 144.1533 AuxInfo=1/0/N:9,10,5,4,8,7,6,3,2,1/CRV:5.3,6.3,7.3,10.1/rA:22S1NNCCC3C3C3CCHHHHHHHHHHHH/rB:;;s2;s4;s1s2s3;s2;s3s7;s5;s3;s4;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000160014 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H12N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1533 0 1 AuxInfo=1/0/N:9,10,5,4,8,7,6,3,2,1/CRV:5.3,6.3,7.3,10.1/rA:22S1NNCCC3C3C3CCHHHHHHHHHHHH/rB:;;s2;s4;s1s2s3;s2;s3s7;s5;s3;s4;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12060.inp" -scrdir="/scratch/" chk=000160014-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 000160014 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 (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| 0.000181 0.000047 0.110210 0.026813 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.125228e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 610.7564573406 132 300 132 42 42 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 22 22 22 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 0 144.1533 AuxInfo=1/0/N:9,10,5,4,8,7,6,3,2,1/CRV:5.3,6.3,7.3,10.1/rA:22S1NNCCC3C3C3CCHHHHHHHHHHHH/rB:;;s2;s4;s1s2s3;s2;s3s7;s5;s3;s4;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.804511 0.000000 2.813676 2.218994 0.000000 3.260556 1.471883 3.642600 0.000000 3.857453 2.510596 4.438019 1.545360 0.000000 1.720524 1.402502 1.405276 2.529529 3.366879 0.000000 3.980685 1.405840 2.244698 2.566596 3.414187 2.307019 0.000000 3.985418 2.244712 1.406789 3.673094 4.471967 2.308679 1.379453 0.000000 4.900380 3.867715 5.898366 2.550387 1.542781 4.722666 4.789328 5.939951 0.000000 3.280019 3.636491 1.463959 4.998710 5.717426 2.529298 3.664585 2.557886 7.163723 0.000000 4.243159 2.101483 4.280893 1.106304 2.196962 3.360886 2.727350 4.010219 2.806802 5.697890 0.000000 2.802360 2.081225 3.941999 1.105729 2.178271 2.636709 3.373624 4.283462 2.790672 5.139008 1.797630 0.000000 4.584086 2.762590 4.554009 2.182158 1.107718 3.764282 3.216771 4.302926 2.188144 5.870210 2.549446 3.092923 0.000000 3.295043 2.730928 4.229071 2.162367 1.105815 3.126127 3.764137 4.546721 2.185624 5.325544 3.091650 2.493441 1.783099 0.000000 4.946966 2.188106 3.311537 2.869119 3.590338 3.333733 1.085620 2.239933 4.796128 4.698831 2.646024 3.820984 3.174873 4.186487 0.000000 4.954481 3.311408 2.189332 4.707450 5.451839 3.335918 2.240018 1.085564 6.921820 2.861003 4.943421 5.352802 5.153842 5.536409 2.782973 0.000000 5.643379 4.199282 6.366290 2.823399 2.203923 5.265280 4.930356 6.209096 1.106825 7.721655 2.627206 3.170814 2.559869 3.114674 4.715907 7.139953 0.000000 5.579144 4.694532 6.592795 3.515102 2.195057 5.470429 5.539740 6.635901 1.104447 7.802106 3.823587 3.800479 2.532159 2.536026 5.521052 7.577132 1.785922 0.000000 4.651220 4.176064 6.131272 2.810967 2.196015 4.824131 5.300917 6.375092 1.105806 7.307733 3.165328 2.596539 3.111101 2.539541 5.447782 7.414999 1.788615 1.784446 0.000000 4.013709 4.239134 2.123748 5.610510 6.104728 3.247831 4.096259 2.902006 7.602383 1.104265 6.334293 5.878542 6.108384 5.639285 5.059825 2.956736 8.200963 8.122316 7.846636 0.000000 2.679218 3.908707 2.077746 5.090779 5.759687 2.571651 4.297227 3.414102 7.111131 1.103471 5.911773 5.019376 6.088527 5.225319 5.376316 3.894175 7.770846 7.732696 7.106011 1.800196 0.000000 4.018582 4.234162 2.123203 5.619226 6.524322 3.248037 4.092931 2.898731 7.944825 1.104199 6.181911 5.722835 6.676829 6.242390 5.055584 2.951540 8.411094 8.661595 8.064409 1.803729 1.800181 0.000000 C7H12N2S 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 0 144.1533 AuxInfo=1/0/N:9,10,5,4,8,7,6,3,2,1/CRV:5.3,6.3,7.3,10.1/rA:22S1NNCCC3C3C3CCHHHHHHHHHHHH/rB:;;s2;s4;s1s2s3;s2;s3s7;s5;s3;s4;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8244655 0.7589705 0.5694815 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= 3916 NPrTT= 19160 LenC2= 3709 LenP2D= 12671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.05D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -780.767714327918 -780.807436822677 -0.039722494759 -780.894640221503 -0.087203398826 -780.893730924073 0.000909297431 -780.921852612185 -0.028121688112 -780.922764305537 -0.000911693352 -780.922856393663 -0.000092088126 -780.922867782801 -0.000011389138 -780.922850919513 0.000016863287 -780.922850269677 0.000000649836 -780.922851248078 -0.000000978401 -780.922851248497 -0.000000000419 -780.922851283294 -0.000000034798 -780.922851283523 -0.000000000228 -780.922851283546 -0.000000000023 -780.922851283548 -0.000000000002 -780.922851284 16 7.779655998877e+02 -3.057452873627e+03 8.878079651150e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 939524096 MDV= 900920396 LenX= 900920396 LenY= 900902531 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= 8778 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713839. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.48D-15 1.45D-09 XBig12= 2.70D+02 1.19D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.48D-15 1.45D-09 XBig12= 7.78D+01 2.48D+00. 66 vectors produced by pass 2 Test12= 5.48D-15 1.45D-09 XBig12= 8.33D-01 1.19D-01. 66 vectors produced by pass 3 Test12= 5.48D-15 1.45D-09 XBig12= 3.19D-04 2.90D-03. 34 vectors produced by pass 4 Test12= 5.48D-15 1.45D-09 XBig12= 2.31D-08 1.30D-05. 5 vectors produced by pass 5 Test12= 5.48D-15 1.45D-09 XBig12= 1.63D-12 1.37D-07. 1 vectors produced by pass 6 Test12= 5.48D-15 1.45D-09 XBig12= 2.63D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 304 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.074 -3.859 121.218 6.984 -0.397 63.607 190.365 -11.116 258.674 19.084 -1.647 99.595 (Enter /mnt/data/applications/G09/g09/l716.exe) PT637.700S Fri Sep 1 15:24:13 2017 -88.01144 -14.06029 -14.05732 -9.98775 -9.94499 -9.94448 -9.93829 -9.93359 -9.89740 -9.88694 -7.61310 -5.63760 -5.62775 -5.62477 -0.95405 -0.85273 -0.73275 -0.70934 -0.67409 -0.62522 -0.61040 -0.56579 -0.54300 -0.50825 -0.47539 -0.43241 -0.42835 -0.41699 -0.41333 -0.39475 -0.38981 -0.35792 -0.35203 -0.34158 -0.32412 -0.31322 -0.30771 -0.29217 -0.25006 -0.24591 -0.16663 -0.15633 -0.01731 -0.01426 0.06666 0.07201 0.08464 0.09405 0.09714 0.11404 0.11676 0.12160 0.13152 0.14235 0.15474 0.16053 0.17330 0.17459 0.17826 0.18631 0.19735 0.20999 0.21747 0.22717 0.24188 0.25100 0.26671 0.27147 0.27943 0.29180 0.29965 0.31142 0.31557 0.32580 0.33594 0.35143 0.37051 0.37402 0.39503 0.40253 0.42305 0.43461 0.44521 0.47156 0.49599 0.53119 0.56109 0.59476 0.60375 0.61363 0.64435 0.67948 0.70895 0.72522 0.83337 0.85224 0.85764 0.86542 0.88385 0.89193 0.90728 0.96345 0.98802 1.04227 1.04864 1.05418 1.05818 1.08376 1.11195 1.12251 1.13445 1.15337 1.17994 1.24538 1.26338 1.33661 1.43987 1.47041 5.17417 5.22061 5.22790 7.43598 22.39409 22.41341 22.50081 22.54430 22.59859 22.63100 22.65306 31.44947 31.47564 191.67685 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 S N N C C C C C C C H H H H H H H H H H H H -0.056170 -0.085371 -0.092872 -0.343547 -0.347463 -0.202529 -0.191677 -0.204735 -0.677010 -0.610193 0.205691 0.247913 0.199439 0.242703 0.263162 0.260806 0.204053 0.223608 0.222486 0.234572 0.272349 0.234783 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S N N C C C C C C C -0.056170 -0.085371 -0.092872 0.110057 0.094679 -0.202529 0.071485 0.056072 -0.026863 0.131512 0.00000 1.43825091e-01 -1.89028425e+00 1.33181022e-01 1.23074327e+02 -3.85928577e+00 1.21217860e+02 6.98444280e+00 -3.97124700e-01 6.36071239e+01 -13.6945 -8.2022 -1.4643 0.0009 0.0013 0.0027 38.3811 68.9303 79.4669 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 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 37.8842 68.9219 79.4247 81.4970 167.2601 227.5487 236.0270 247.5234 285.1401 291.4627 360.7654 471.0079 518.4811 598.6193 635.9919 658.4274 689.1260 746.0119 765.1288 801.8041 873.1438 892.1181 996.6602 1020.2922 1054.2128 1070.5010 1105.4436 1113.6913 1129.2417 1161.1029 1208.5410 1231.0021 1279.9678 1300.1331 1320.2277 1328.7516 1360.0356 1391.7640 1394.1368 1396.3442 1445.6823 1457.2965 1474.5736 1478.1862 1481.4061 1484.1713 1486.5099 1561.8441 2976.9204 2983.1503 2986.4529 2998.2346 3039.0809 3062.6370 3078.6939 3079.7225 3082.9518 3089.7933 3240.2801 3269.0853 3.4384 1.8441 1.3907 1.7862 3.8421 1.3881 4.2142 2.5711 2.5762 2.9641 4.7621 3.0649 7.7644 3.7004 3.7734 2.7573 1.8679 1.2064 3.3832 1.3501 1.2357 1.8595 3.3321 2.2694 2.7934 1.7166 1.3442 2.1999 1.3086 2.7073 1.7244 1.7115 1.3272 1.4666 2.7386 3.1945 1.4486 3.1548 1.2886 1.9497 1.3630 1.1564 1.0572 1.1050 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