Gaussian 09 GINC-KIMIK2069 CBGUSER 000199406 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 118.13589999999999 0 1 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,7.2/rA:19SN2CCCCC3CHHHHHHHHHHH/rB:;s2;s1s3;s3;s3;s1s2;s7;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8014.inp" -scrdir="/scratch/" chk=000199406.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000199406 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 4 7 3 7 4 5 6 9 10 11 12 13 14 15 16 8 17 18 19 1.8194 1.8178 1.4933 1.2776 1.5633 1.535 1.5349 1.1027 1.1026 1.099 1.0966 1.0938 1.0966 1.099 1.0938 1.4721 1.1025 1.1025 1.1049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 3 2 2 2 4 4 5 1 1 1 3 3 9 3 3 3 11 11 12 3 3 3 14 14 15 1 1 2 7 7 7 17 17 18 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 7 4 5 6 5 6 6 3 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 2 8 8 17 18 19 18 19 19 91.9571 116.9876 109.4575 107.6399 107.6408 110.5399 110.5399 110.9236 107.1691 109.2799 109.2806 112.0112 112.0116 107.0564 110.7371 111.8107 111.6125 106.5752 107.6737 108.2043 111.8107 110.7369 111.6129 106.5741 108.2045 107.6743 114.4287 116.4996 129.0717 111.7263 111.725 111.5985 107.3642 107.075 107.0745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 7 7 7 3 3 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 1 2 2 2 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 7 7 3 3 3 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 3 9 10 2 8 4 5 6 1 8 1 9 10 1 9 10 1 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 0.001 -121.5763 121.5793 -0.0008 -179.9993 0.0006 -120.1855 120.1872 0.0002 179.9986 -0.0011 119.8436 -119.8469 118.3958 -121.7595 -1.4501 -118.3989 1.4458 121.7552 -56.2225 62.4674 -176.1677 -175.7219 -57.0321 64.3328 61.2956 179.9855 -58.6497 -62.4333 56.255 176.2012 57.0667 175.755 -64.2988 -179.9509 -61.2625 58.6837 60.1367 -60.1685 179.9848 -119.8616 119.8332 -0.0135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 114 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 19 19 19 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= 2775 NPrTT= 13403 LenC2= 2708 LenP2D= 9537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.78D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00304 0.00306 0.01135 0.01187 0.01665 0.04358 0.04486 0.05192 0.05249 0.05556 0.05577 0.05623 0.05663 0.07564 0.07593 0.08043 0.10738 0.10858 0.14413 0.14621 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16023 0.16216 0.17381 0.19676 0.24681 0.25169 0.25614 0.28154 0.28940 0.28972 0.33155 0.33307 0.33391 0.33398 0.33402 0.33736 0.33792 0.34064 0.34106 0.34377 0.34518 0.34863 0.36155 0.70549 RFO step: Lambda=-3.22272901D-06. 1 2 3 0.00195122 0.00000288 0.00000000 0.00000308 0.00000149 0.00000149 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.57240 3.54736 2.82594 2.44333 3.00463 2.92594 2.92599 2.08107 2.08113 2.08557 2.08753 2.08939 2.08754 2.08568 2.08944 2.84248 2.08865 2.08855 2.08062 1.54616 2.02074 1.92604 1.87784 1.87698 1.92363 1.92510 1.93322 1.88527 1.88617 1.88641 1.94480 1.94436 1.91473 1.92174 1.93168 1.92733 1.88962 1.89617 1.89641 1.93188 1.92080 1.92861 1.88945 1.89646 1.89573 2.04656 2.04672 2.18990 1.93144 1.93153 1.91311 1.87370 1.90665 1.90680 0.00367 -2.10259 2.10954 -0.00202 3.14011 0.00358 -2.09576 2.10418 -0.00061 3.14040 -0.00474 2.06450 -2.07400 2.06688 -2.14708 -0.00238 -2.07620 -0.00697 2.13772 -1.00489 1.08368 -3.09883 -3.10575 -1.01719 1.08349 1.04210 3.13066 -1.05184 -1.08975 0.99813 3.09173 1.01145 3.09933 -1.09026 -3.13727 -1.04939 1.04421 1.03732 -1.03756 3.14135 -2.10369 2.10462 0.00034 0.00048 -0.00043 -0.00018 -0.00031 -0.00071 -0.00002 -0.00005 -0.00007 -0.00008 -0.00008 -0.00006 -0.00007 -0.00007 -0.00008 -0.00006 -0.00011 -0.00006 -0.00006 0.00005 0.00003 0.00036 -0.00005 0.00003 0.00005 0.00001 0.00000 -0.00004 -0.00010 -0.00004 -0.00004 0.00013 0.00013 -0.00008 0.00000 0.00001 0.00012 -0.00005 -0.00005 -0.00003 0.00002 -0.00001 0.00012 -0.00005 -0.00004 -0.00005 -0.00024 -0.00002 0.00026 0.00006 0.00006 0.00008 -0.00003 -0.00009 -0.00009 0.00000 -0.00007 0.00007 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00004 0.00001 -0.00003 0.00005 -0.00004 -0.00008 0.00000 -0.00001 -0.00006 -0.00002 0.00003 -0.00002 0.00002 0.00006 0.00001 0.00004 0.00005 0.00000 0.00002 0.00002 -0.00003 -0.00002 0.00000 -0.00005 -0.00003 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00075 0.00020 -0.00035 -0.00016 -0.00019 0.00006 0.00006 -0.00013 -0.00013 -0.00007 -0.00010 -0.00012 -0.00010 -0.00007 -0.00012 0.00010 -0.00006 -0.00007 -0.00008 -0.00022 0.00008 0.00015 -0.00023 -0.00023 0.00009 0.00011 0.00009 -0.00010 -0.00073 -0.00075 0.00041 0.00040 0.00068 0.00012 -0.00010 -0.00022 0.00010 0.00004 0.00006 -0.00008 0.00010 -0.00020 0.00009 0.00006 0.00004 0.00008 0.00013 -0.00021 -0.00017 -0.00017 -0.00045 0.00012 0.00035 0.00035 0.00019 0.00017 0.00018 -0.00011 -0.00009 0.00017 0.00011 0.00025 -0.00002 -0.00004 -0.00024 -0.00095 0.00050 -0.00037 -0.00109 0.00037 -0.00012 -0.00084 0.00062 0.00008 0.00022 0.00008 -0.00002 0.00012 -0.00001 -0.00028 -0.00014 -0.00027 -0.00035 -0.00022 -0.00024 -0.00024 -0.00011 -0.00013 0.00002 0.00014 0.00012 -0.00003 0.00004 0.00000 0.00000 0.00006 0.00003 0.00250 -0.00161 -0.00060 -0.00040 -0.00262 -0.00002 -0.00013 -0.00022 -0.00025 -0.00022 -0.00014 -0.00014 -0.00016 -0.00021 -0.00013 -0.00018 -0.00018 -0.00019 0.00013 0.00000 0.00140 -0.00026 0.00047 0.00074 -0.00028 -0.00031 -0.00033 -0.00026 -0.00087 -0.00081 0.00110 0.00105 -0.00033 -0.00015 -0.00006 0.00091 -0.00061 -0.00020 0.00008 0.00002 -0.00023 0.00092 -0.00062 0.00005 -0.00017 -0.00090 -0.00006 0.00096 0.00043 0.00044 0.00032 0.00001 -0.00064 -0.00061 0.00244 0.00177 0.00309 -0.00128 -0.00137 0.00247 0.00266 0.00239 -0.00050 -0.00041 -0.00319 -0.00377 -0.00265 -0.00293 -0.00352 -0.00240 -0.00374 -0.00433 -0.00321 0.00204 0.00115 0.00181 0.00223 0.00133 0.00199 0.00303 0.00213 0.00279 0.00018 -0.00073 -0.00050 0.00013 -0.00078 -0.00054 -0.00065 -0.00156 -0.00133 0.00044 -0.00013 0.00014 0.00035 -0.00022 0.00005 0.00325 -0.00141 -0.00095 -0.00055 -0.00281 0.00004 -0.00007 -0.00036 -0.00038 -0.00028 -0.00024 -0.00026 -0.00026 -0.00028 -0.00025 -0.00008 -0.00025 -0.00026 0.00006 -0.00022 0.00148 -0.00011 0.00024 0.00051 -0.00018 -0.00020 -0.00024 -0.00036 -0.00160 -0.00155 0.00151 0.00145 0.00034 -0.00003 -0.00016 0.00070 -0.00051 -0.00016 0.00014 -0.00006 -0.00013 0.00073 -0.00053 0.00010 -0.00013 -0.00082 0.00008 0.00074 0.00026 0.00028 -0.00013 0.00013 -0.00029 -0.00026 0.00262 0.00194 0.00327 -0.00139 -0.00145 0.00264 0.00278 0.00265 -0.00052 -0.00045 -0.00342 -0.00473 -0.00215 -0.00330 -0.00461 -0.00203 -0.00386 -0.00517 -0.00259 0.00212 0.00136 0.00189 0.00221 0.00145 0.00198 0.00275 0.00199 0.00252 -0.00017 -0.00096 -0.00074 -0.00010 -0.00089 -0.00067 -0.00063 -0.00142 -0.00120 0.00042 -0.00009 0.00014 0.00035 -0.00016 0.00007 3.57565 3.54595 2.82499 2.44278 3.00182 2.92598 2.92592 2.08071 2.08075 2.08529 2.08728 2.08914 2.08728 2.08541 2.08919 2.84240 2.08840 2.08829 2.08068 1.54594 2.02222 1.92593 1.87808 1.87749 1.92344 1.92490 1.93298 1.88491 1.88457 1.88486 1.94631 1.94581 1.91507 1.92171 1.93152 1.92803 1.88910 1.89601 1.89655 1.93182 1.92066 1.92933 1.88892 1.89656 1.89560 2.04574 2.04680 2.19065 1.93171 1.93181 1.91298 1.87383 1.90636 1.90654 0.00630 -2.10065 2.11280 -0.00341 3.13865 0.00622 -2.09299 2.10683 -0.00113 3.13995 -0.00816 2.05977 -2.07614 2.06357 -2.15168 -0.00441 -2.08007 -0.01214 2.13513 -1.00277 1.08504 -3.09694 -3.10354 -1.01574 1.08547 1.04485 3.13265 -1.04932 -1.08992 0.99717 3.09099 1.01134 3.09844 -1.09093 -3.13790 -1.05081 1.04301 1.03773 -1.03765 3.14150 -2.10334 2.10446 0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000708 0.000126 0.006574 0.001952 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.842043e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 4 7 3 7 4 5 6 9 10 11 12 13 14 15 16 8 17 18 19 1.8904 1.8772 1.4954 1.293 1.59 1.5483 1.5484 1.1013 1.1013 1.1036 1.1047 1.1057 1.1047 1.1037 1.1057 1.5042 1.1053 1.1052 1.101 -DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 4 3 2 2 2 4 4 5 1 1 1 3 3 9 3 3 3 11 11 12 3 3 3 14 14 15 1 1 2 7 7 7 17 17 18 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 7 4 5 6 5 6 6 3 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 2 8 8 17 18 19 18 19 19 88.5885 115.7799 110.3539 107.5923 107.5428 110.2156 110.3003 110.7652 108.0179 108.0698 108.0832 111.4289 111.4034 109.7062 110.1074 110.6773 110.4281 108.267 108.6423 108.6565 110.6886 110.0535 110.501 108.2575 108.659 108.6173 117.259 117.2687 125.4723 110.6636 110.6687 109.6133 107.3549 109.2432 109.2513 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 7 7 7 4 4 7 7 7 3 3 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 1 2 2 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 4 4 4 7 7 3 3 3 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 3 9 10 2 8 4 5 6 1 8 1 9 10 1 9 10 1 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 0.2104 -120.4695 120.8676 -0.1158 179.9149 0.2049 -120.0785 120.5607 -0.0347 179.9318 -0.2714 118.287 -118.8312 118.4232 -123.0184 -0.1366 -118.9577 -0.3994 122.4825 -57.5758 62.09 -177.5497 -177.9466 -58.2807 62.0796 59.7079 179.3738 -60.266 -62.4382 57.1885 177.1432 57.9516 177.5783 -62.4671 -179.7523 -60.1256 59.8291 59.4339 -59.4478 179.9863 -120.5326 120.5856 -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 = 0.0|-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|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 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1.17930 -0.01806 0.00013 0.00111 -0.77460 0.00260 -0.42911 -0.00103 1.01601 -0.21234 0.00000 -0.07470 -0.00019 -0.13488 -0.00015 -0.00010 -0.34012 -0.00694 -0.40671 -0.00163 -0.12859 -0.14302 -0.77659 -0.81624 0.00050 -0.55702 0.00167 0.27792 0.49551 -0.00002 0.16523 -0.05599 -0.26788 -1.40080 0.53710 -0.00143 0.33244 1.17394 0.00089 -0.00901 0.38636 -1.40885 -1.40910 0.00140 0.00121 0.23721 0.26483 0.00060 -0.71704 -0.12388 0.00000 -0.05507 -0.15307 -0.10135 -0.08272 -0.02666 -0.01633 -0.12065 0.00011 -0.01103 -0.04707 -0.02071 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 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74103 1.22737 0.97725 1.00866 1.07242 0.85113 1.79215 1.79574 1.80929 0.21175 0.21102 0.20938 0.62253 0.66863 0.83626 0.37787 0.49430 0.89379 1.15976 0.83034 0.88218 0.75017 0.91960 1.10347 0.90013 -0.08559 0.27868 0.25831 1.17447 0.81394 0.74443 0.45443 0.83027 0.81257 0.89260 -0.03537 0.00029 0.00520 1.17429 0.81412 0.71602 0.83682 0.81461 0.90504 0.95353 0.12246 0.17482 0.32491 1.17424 0.81426 0.72863 0.68827 0.90155 0.92292 0.89611 0.19079 0.22862 0.18907 1.17424 0.81426 0.72862 0.68829 0.91265 0.93638 0.87155 0.20813 0.25494 0.14539 1.17456 0.81402 0.78292 0.46775 0.93723 0.83802 0.77042 -0.00400 0.14101 0.24589 1.17415 0.81434 0.72534 0.69633 0.87980 0.93792 0.93751 0.13403 0.21339 0.19732 0.51187 0.20587 0.51188 0.20586 0.51087 0.24911 0.51342 0.25393 0.51436 0.27412 0.51342 0.25392 0.51087 0.24912 0.51435 0.27411 0.50481 0.25147 0.50481 0.25148 0.50375 0.24264 -0.7394 0.1679 -0.0217 0.7585 -50.4154 -60.3886 -57.1343 -4.3452 -0.5894 -1.3142 5.5640 -4.4092 -1.1549 -4.3452 -0.5894 -1.3142 -4.7166 -29.5450 -15.3191 -12.5140 -16.9399 -5.4278 -7.0220 -10.1498 -5.8298 -2.3741 -884.8253 -431.0831 -266.1688 -37.5088 -36.3243 -33.4792 -26.5314 -38.3266 -29.3569 -226.1306 -198.1606 -117.6929 -10.3233 -13.7386 -10.3342 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.13589999999999 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,7.2/rA:19SN2CCCCC3CHHHHHHHHHHH/rB:;s2;s1s3;s3;s3;s1s2;s7;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.723758 0.000000 2.821563 1.495424 0.000000 1.890432 2.533446 1.589982 0.000000 3.895156 2.456277 1.548343 2.574258 0.000000 3.901680 2.455522 1.548369 2.575604 2.548482 0.000000 1.877184 1.292954 2.364288 2.631108 3.411102 3.414083 0.000000 2.893740 2.488270 3.813681 4.094140 4.727429 4.730554 1.504177 0.000000 2.465355 3.269755 2.240587 1.101255 3.342570 2.565325 3.374597 4.784514 0.000000 2.465563 3.273188 2.240287 1.101286 2.562843 3.340010 3.378209 4.788819 1.800972 0.000000 4.716146 2.680476 2.188673 3.539386 1.103636 2.791159 3.834227 4.970044 4.245299 3.655022 0.000000 3.759890 2.726699 2.196718 2.803952 1.104672 3.513355 3.378677 4.564989 3.773107 2.524010 1.789578 0.000000 4.471146 3.427963 2.194286 2.832071 1.105659 2.801422 4.329853 5.724153 3.365344 2.571447 1.794609 1.795610 0.000000 3.770491 2.728855 2.196891 2.803154 3.513468 1.104680 3.386264 4.574034 2.519305 3.768676 3.804215 4.364859 3.815734 0.000000 4.718509 2.675583 2.188051 3.539884 2.793755 1.103696 3.832212 4.967333 3.657022 4.243824 2.581837 3.804140 3.155148 1.789526 0.000000 4.481820 3.427851 2.195258 2.838106 2.799015 1.105686 4.334573 5.728777 2.583950 3.364240 3.145810 3.815868 2.597131 1.795666 1.794398 0.000000 3.112000 3.205955 4.417383 4.508411 5.116882 5.546557 2.158122 1.105264 5.308182 5.001068 5.426709 4.715560 6.105955 5.487742 5.833272 6.479453 0.000000 3.112179 3.206248 4.418222 4.507401 5.544426 5.122988 2.158149 1.105213 4.995188 5.310434 5.837488 5.479116 6.475751 4.727818 5.427511 6.114358 1.780971 0.000000 3.846373 2.624117 4.104932 4.746245 4.872067 4.873179 2.141638 1.101019 5.449142 5.454003 4.866121 4.782817 5.934400 4.789468 4.861201 5.935995 1.798885 1.798935 0.000000 2.5149781 1.3557610 1.1068487 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 13403 LenC2= 2704 LenP2D= 9494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -687.331644170337 -687.293030483294 0.038613687044 -687.471700236919 -0.178669753626 -687.503109526687 -0.031409289768 -687.561167160769 -0.058057634082 -687.562441865483 -0.001274704714 -687.562530637119 -0.000088771637 -687.562537384318 -0.000006747198 -687.562667110615 -0.000129726298 -687.562667291353 -0.000000180737 -687.562667274214 0.000000017139 -687.562667326165 -0.000000051951 -687.562667335301 -0.000000009136 -687.562667335528 -0.000000000227 -687.562667335560 -0.000000000032 -687.562667335564 -0.000000000005 -687.562667336 16 6.853862970390e+02 -2.541160482893e+03 7.069282158288e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19654495. IVT= 56208 IEndB= 56208 NGot= 402653184 MDV= 383958412 LenX= 383958412 LenY= 383945871 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.90885143e-01 6.60468056e-02 -8.54542537e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.028995910 0.030749355 0.010476746 -0.014450816 -0.025385684 -0.007880808 0.002067810 -0.006471478 -0.001478840 -0.018609420 0.009987609 0.001024689 -0.000799320 -0.007507788 0.002103265 -0.000111788 -0.005570696 -0.005531162 -0.007854166 0.009378611 0.001699289 0.016756502 -0.016898040 -0.002901315 0.000829545 -0.001442102 -0.001507355 0.000583380 -0.002056571 0.000734923 -0.000114744 -0.003021363 -0.002777332 0.003793499 0.001983133 0.004342590 -0.006000091 0.005226589 -0.000489487 0.004386392 0.003703048 -0.002154612 -0.000433635 -0.003989105 0.000917365 -0.006247696 0.004565229 0.001907268 0.000121695 0.002407715 0.001843372 0.000305215 0.002995250 -0.000391606 -0.003218272 0.001346288 0.000063009 0.030749355 0.008819447 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -687.568802315088 -687.568828447768 -0.000026132680 -687.568822431188 0.000006016581 -687.568829635536 -0.000007204349 -687.568895030679 -0.000065395143 -687.568895210711 -0.000000180032 -687.568895189211 0.000000021499 -687.568895263022 -0.000000073810 -687.568895263607 -0.000000000585 -687.568895264252 -0.000000000645 -687.568895264276 -0.000000000025 -687.568895264276 0.000000000000 -687.568895264 12 6.849785976250e+02 -2.526606445416e+03 6.999207379095e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19653841. IVT= 56208 IEndB= 56208 NGot= 402653184 MDV= 383958412 LenX= 383958412 LenY= 383945871 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= 6105 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 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 -88.082199 -13.993058 -9.965979 -9.953134 -9.926068 -9.903647 -9.888044 -9.888012 -7.683413 -5.706182 -5.701916 -5.693181 -0.863813 -0.729891 -0.700623 -0.660632 -0.623338 -0.584542 -0.527828 -0.463981 -0.413758 -0.410735 -0.402119 -0.383378 -0.374021 -0.357974 -0.349526 -0.330393 -0.321931 -0.319863 -0.309731 -0.280946 -0.272027 -0.214613 -0.192809 -0.031105 -0.014292 0.042333 0.087864 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0.17416 -0.92077 -0.15417 1.65750 -0.56381 0.30285 0.34065 0.28025 -0.05099 0.31897 0.37009 -0.43071 -0.05746 -0.00751 0.19543 0.10889 0.18406 -0.09501 0.09538 0.12664 -0.14807 0.10729 -0.20308 0.25637 -0.26675 -0.27639 -0.15824 0.15139 -0.59546 0.29412 0.17944 -0.22441 -0.08025 0.32530 0.18216 -0.47758 -1.46165 0.48031 -0.22282 -0.09757 -0.31421 -0.97406 0.07644 -1.64086 0.40299 0.91844 -0.13964 0.20282 0.51981 0.03380 0.02400 -0.22392 0.15535 0.05956 0.01259 0.03443 -0.07694 -0.10558 0.01680 -0.02064 -0.11359 -0.00938 0.00151 0.00014 -0.01500 -0.00003 -0.00004 -0.00013 -0.00020 -0.00010 -0.00022 -0.00004 -0.00006 -0.00033 -0.00018 -0.00007 0.00000 0.01096 -0.03541 0.01968 0.09532 -0.00003 -0.05334 -0.02905 -0.08758 0.00126 0.03184 -0.13767 0.00071 -0.13324 0.00089 -0.07256 -0.00011 -0.16108 -0.10013 0.00003 0.01695 -0.00018 -0.00612 -0.00003 0.00010 0.00096 0.07150 0.00170 0.02111 0.00104 -0.01453 0.01202 -0.08178 0.01630 -0.00007 0.06871 -0.08983 0.00044 0.09978 0.00006 0.00028 -0.01852 0.00038 0.01258 -0.00059 0.05998 -0.00450 0.03581 -0.00284 -0.00037 0.05214 -0.00090 -0.00043 0.03387 -0.04906 -0.00073 0.02703 0.00966 -0.04836 -0.05188 -0.14978 -0.00039 -0.13754 -0.00027 0.06479 0.07147 -0.00229 -0.00224 0.04328 -0.02230 0.22885 -0.18366 -0.00191 -0.19350 -0.65759 0.00650 0.07045 0.00024 0.37538 0.95572 -0.01973 0.00312 -0.63755 -0.21125 -0.00472 0.45436 -0.05925 -0.00003 0.00972 0.02363 0.02936 0.01411 0.00695 0.00274 0.00768 0.00000 0.00517 0.00350 0.00551 0.00008 0.00060 0.00002 0.00089 0.00043 0.00322 0.00026 0.00041 0.00129 0.00156 0.00041 0.00000 -0.00912 -0.00542 0.00242 0.01250 0.00000 -0.01075 -0.00426 -0.04559 0.00076 0.01532 -0.08349 0.00040 -0.07475 0.00027 -0.02748 -0.00011 -0.11320 -0.08268 0.00006 -0.00897 -0.00021 -0.06144 -0.00016 0.00076 0.13491 0.42866 -0.14962 -0.22135 -0.00183 0.09288 0.30101 -1.14908 0.18749 0.00037 0.76737 -0.96349 0.00709 1.22631 -0.00079 0.00053 -0.63250 0.01649 -0.59162 -0.01084 0.86295 -0.13641 -0.29336 0.02681 0.00435 -0.23361 0.00656 0.00015 0.12579 0.36743 0.01523 -0.44463 0.07317 -0.03690 -0.72161 -0.62961 -0.00402 -0.68594 -0.00168 0.16739 0.45286 -0.01263 0.04556 -0.00458 -0.26286 -1.28570 0.72426 0.00356 0.27845 0.99303 -0.01368 -0.28273 -0.00416 -0.69696 -1.98583 0.04135 -0.00929 0.33856 0.41823 0.00277 -0.58114 -0.09156 0.00028 -0.04411 -0.13457 -0.08413 -0.07306 -0.03115 -0.02333 -0.12324 -0.00002 -0.01066 -0.04274 -0.01729 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 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74107 1.22732 0.97807 1.00828 1.07630 0.86787 1.79117 1.79452 1.80924 0.21220 0.21155 0.20967 0.60489 0.64776 0.83171 0.40924 0.51147 0.91047 1.15984 0.83027 0.88818 0.76137 0.91729 1.08663 0.89691 -0.07219 0.27189 0.26663 1.17451 0.81395 0.74332 0.47153 0.82441 0.80542 0.88545 -0.02999 0.01245 0.00754 1.17439 0.81411 0.71708 0.84117 0.78402 0.89250 0.94999 0.14052 0.17287 0.30662 1.17427 0.81428 0.72771 0.69570 0.89545 0.91734 0.89087 0.18913 0.22347 0.18723 1.17427 0.81428 0.72768 0.69580 0.90671 0.93165 0.86530 0.20568 0.25031 0.14408 1.17468 0.81401 0.78198 0.49873 0.92139 0.81522 0.75312 -0.00387 0.14859 0.24279 1.17419 0.81434 0.72644 0.70430 0.87134 0.93191 0.93442 0.14019 0.20447 0.19904 0.51208 0.21042 0.51205 0.21073 0.50914 0.25508 0.51007 0.26023 0.50991 0.28352 0.51009 0.26042 0.50907 0.25497 0.50989 0.28352 0.50435 0.25641 0.50437 0.25635 0.50534 0.24201 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S N C C C C C C H H H H H H H H H H H 0.157193 -0.006815 0.291420 -0.793265 -0.715451 -0.715763 -0.146646 -0.700639 0.277496 0.277221 0.235781 0.229692 0.206572 0.229486 0.235960 0.206592 0.239244 0.239272 0.252650 0.00000 -3.28040825e-01 3.67434273e-02 -1.92306911e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8338 0.0934 -0.0489 0.8404 -50.8526 -60.3178 -57.4782 -4.1431 -0.5479 -1.2023 5.3636 -4.1016 -1.2620 -4.1431 -0.5479 -1.2023 -6.9360 -33.9415 -16.4683 -13.3176 -17.1606 -5.6544 -7.4159 -11.3010 -6.5365 -2.4242 -902.9233 -458.4948 -273.1122 -40.8414 -38.1785 -38.9520 -30.3014 -41.7325 -33.9523 -233.5538 -202.5096 -123.4617 -11.0333 -13.9675 -13.0390 0 -687.5688953 7.549E-9 2.325E-4 3.9876814,-3.0494021,-0.9382793,-3.0802728,-0.4073448,-0.8939172 C01 [X(C6H11N1S1)] -0.3280408 0.0367434 -0.0192307 @ 0.000448943 -0.000403992 -0.000051730 0.000047519 0.000718924 0.000160993 0.000416112 0.000184105 0.000061175 -0.000898356 -0.000810783 -0.000273941 -0.000089330 0.000180513 -0.000061174 -0.000124208 0.000167326 0.000166228 0.000008855 -0.000167618 -0.000026832 -0.000135356 0.000351235 0.000073422 0.000104004 0.000051981 0.000113027 0.000098382 0.000086724 -0.000056636 0.000029558 0.000060670 0.000052366 -0.000028503 -0.000055027 -0.000055758 0.000023856 -0.000099197 0.000030374 -0.000040963 -0.000059382 0.000019662 0.000034129 0.000091011 -0.000015230 0.000036096 -0.000051246 -0.000066264 0.000001547 -0.000089736 -0.000070159 -0.000006564 -0.000100336 0.000018177 0.000074277 -0.000055172 -0.000017699 118.13589999999999 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,7.2/rA:19SN2CCCCC3CHHHHHHHHHHH/rB:;s2;s1s3;s3;s3;s1s2;s7;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000199406 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H11NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.13589999999999 0 1 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,7.2/rA:19SN2CCCCC3CHHHHHHHHHHH/rB:;s2;s1s3;s3;s3;s1s2;s7;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8367.inp" -scrdir="/scratch/" chk=000199406-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000199406 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 0 0 0 0 0 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 (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| 0.000838 0.000228 0.016861 0.004382 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.655731e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 454.1381959075 110 248 110 35 35 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.13589999999999 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,7.2/rA:19SN2CCCCC3CHHHHHHHHHHH/rB:;s2;s1s3;s3;s3;s1s2;s7;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.723758 0.000000 2.821563 1.495424 0.000000 1.890431 2.533446 1.589982 0.000000 3.895156 2.456277 1.548343 2.574257 0.000000 3.901680 2.455522 1.548369 2.575605 2.548482 0.000000 1.877185 1.292955 2.364288 2.631108 3.411103 3.414083 0.000000 2.893740 2.488270 3.813680 4.094140 4.727429 4.730553 1.504177 0.000000 2.465355 3.269756 2.240587 1.101255 3.342570 2.565326 3.374597 4.784514 0.000000 2.465564 3.273188 2.240287 1.101286 2.562842 3.340010 3.378209 4.788819 1.800972 0.000000 4.716147 2.680476 2.188673 3.539387 1.103636 2.791159 3.834227 4.970044 4.245300 3.655022 0.000000 3.759890 2.726698 2.196718 2.803952 1.104673 3.513355 3.378677 4.564988 3.773107 2.524011 1.789578 0.000000 4.471146 3.427963 2.194286 2.832071 1.105659 2.801422 4.329853 5.724153 3.365344 2.571447 1.794609 1.795611 0.000000 3.770491 2.728855 2.196891 2.803154 3.513468 1.104679 3.386264 4.574034 2.519305 3.768676 3.804215 4.364859 3.815733 0.000000 4.718510 2.675584 2.188051 3.539884 2.793755 1.103696 3.832213 4.967333 3.657022 4.243824 2.581837 3.804140 3.155147 1.789526 0.000000 4.481820 3.427851 2.195258 2.838107 2.799014 1.105687 4.334573 5.728776 2.583950 3.364239 3.145811 3.815868 2.597130 1.795666 1.794398 0.000000 3.112001 3.205955 4.417383 4.508412 5.116883 5.546557 2.158122 1.105264 5.308182 5.001069 5.426709 4.715560 6.105956 5.487742 5.833273 6.479454 0.000000 3.112179 3.206247 4.418222 4.507401 5.544426 5.122988 2.158149 1.105214 4.995189 5.310434 5.837488 5.479116 6.475751 4.727818 5.427511 6.114358 1.780971 0.000000 3.846373 2.624116 4.104932 4.746244 4.872067 4.873178 2.141638 1.101019 5.449142 5.454002 4.866121 4.782816 5.934400 4.789468 4.861201 5.935994 1.798886 1.798935 0.000000 C6H11NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.13589999999999 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,7.2/rA:19SN2CCCCC3CHHHHHHHHHHH/rB:;s2;s1s3;s3;s3;s1s2;s7;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 2.5149775 1.3557611 1.1068487 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= 2775 NPrTT= 13403 LenC2= 2704 LenP2D= 9494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -687.343034395333 -687.272423090527 0.070611304807 -687.466572023828 -0.194148933301 -687.515082018675 -0.048509994847 -687.566811288716 -0.051729270041 -687.568747027784 -0.001935739068 -687.568911709839 -0.000164682055 -687.568924449697 -0.000012739858 -687.568924691840 -0.000000242143 -687.568881253426 0.000043438414 -687.568881424858 -0.000000171432 -687.568881291276 0.000000133582 -687.568881469050 -0.000000177774 -687.568881474293 -0.000000005243 -687.568881474404 -0.000000000111 -687.568881474423 -0.000000000019 -687.568881474429 -0.000000000006 -687.568881474 17 6.849787127231e+02 -2.526606684972e+03 6.999208948666e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19654025. IVT= 56392 IEndB= 56392 NGot= 402653184 MDV= 383958228 LenX= 383958228 LenY= 383945687 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19649807. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.37D-15 1.67D-09 XBig12= 1.47D+02 5.55D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.37D-15 1.67D-09 XBig12= 6.34D+01 1.63D+00. 57 vectors produced by pass 2 Test12= 4.37D-15 1.67D-09 XBig12= 2.27D-01 5.51D-02. 57 vectors produced by pass 3 Test12= 4.37D-15 1.67D-09 XBig12= 1.52D-04 1.78D-03. 29 vectors produced by pass 4 Test12= 4.37D-15 1.67D-09 XBig12= 1.62D-08 1.99D-05. 4 vectors produced by pass 5 Test12= 4.37D-15 1.67D-09 XBig12= 1.82D-12 2.52D-07. 1 vectors produced by pass 6 Test12= 4.37D-15 1.67D-09 XBig12= 2.50D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 262 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.864 0.996 87.733 0.022 -0.013 63.913 188.280 21.191 173.922 0.063 -0.025 97.501 (Enter /mnt/data/applications/G09/g09/l716.exe) PT392.700S Thu Nov 2 11:30:39 2017 -88.08220 -13.99304 -9.96596 -9.95313 -9.92607 -9.90365 -9.88804 -9.88801 -7.68342 -5.70619 -5.70192 -5.69319 -0.86380 -0.72989 -0.70062 -0.66063 -0.62333 -0.58454 -0.52782 -0.46398 -0.41375 -0.41073 -0.40212 -0.38338 -0.37402 -0.35797 -0.34952 -0.33039 -0.32193 -0.31986 -0.30973 -0.28094 -0.27202 -0.21461 -0.19282 -0.03109 -0.01429 0.04234 0.08786 0.10184 0.11324 0.11426 0.12560 0.13981 0.14513 0.15182 0.15855 0.16847 0.17422 0.17578 0.18291 0.19954 0.21915 0.22737 0.23957 0.25902 0.26187 0.28720 0.30679 0.30740 0.31470 0.33655 0.35253 0.36427 0.37657 0.38398 0.42029 0.42306 0.43880 0.45480 0.50222 0.54195 0.56152 0.58217 0.61534 0.62697 0.68796 0.69375 0.70485 0.74798 0.82572 0.89353 0.91341 0.94839 0.96001 1.00581 1.04306 1.06011 1.06737 1.10510 1.12425 1.13128 1.14127 1.21779 1.24182 1.27325 1.28122 1.41354 5.12982 5.13870 5.21154 7.39027 22.41399 22.50587 22.60094 22.62558 22.63283 22.65297 31.52822 191.63298 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S N C C C C C C H H H H H H H H H H H 0.157185 -0.006931 0.291443 -0.793345 -0.715464 -0.715781 -0.146391 -0.700684 0.277484 0.277214 0.235784 0.229694 0.206587 0.229480 0.235961 0.206590 0.239241 0.239275 0.252660 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S N C C C C C C 0.157185 -0.006931 0.291443 -0.238647 -0.043399 -0.043751 -0.146391 0.030492 0.00000 -3.22971026e-01 7.00438152e-02 2.16281699e-04 1.06864230e+02 9.95828143e-01 8.77333654e+01 2.24730994e-02 -1.32705461e-02 6.39128251e+01 -46.9009 -10.8053 -0.0027 0.0010 0.0014 17.3390 28.2658 120.0273 154.8192 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 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 -46.7707 120.0037 154.7903 228.8994 254.5323 277.0314 304.3645 327.7569 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