Gaussian 09 GINC-KIMIK2020 CBGUSER 000026201 EM64L-G09RevD.01 29-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 209.59079999999994 0 1 AuxInfo=1/0/N:9,5,14,12,13,10,11,6,7,8,15,1,2,3,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:25ClN2N2N2CC3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2s3s5;s2s4s6;s5;s6;s6;s10;s11;s12s13;s1s3s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2992.inp" -scrdir="/scratch/" chk=000026201.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 000026201 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 4 4 5 5 5 5 6 6 6 9 9 9 10 10 11 11 12 12 13 13 14 15 7 8 7 15 8 15 7 9 16 17 8 10 11 18 19 20 12 21 13 22 14 23 14 24 25 1.7083 1.3427 1.3394 1.3428 1.3428 1.3393 1.3428 1.4905 1.5269 1.0964 1.0965 1.4469 1.395 1.3949 1.0952 1.0944 1.0952 1.3948 1.0873 1.3949 1.0873 1.3947 1.0861 1.395 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 8 7 7 7 9 9 16 8 8 10 2 2 3 2 2 4 5 5 5 18 18 19 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 1 1 3 2 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 15 15 9 16 17 16 17 17 10 11 11 3 5 5 4 6 6 18 19 20 19 20 20 12 21 21 13 22 22 14 23 23 14 24 24 13 25 25 3 4 4 113.0703 113.366 113.0732 112.3871 109.5603 109.5401 109.3064 109.3008 106.576 119.9927 120.0141 119.9932 126.6362 116.6778 116.6859 127.2248 116.4031 116.372 111.0671 110.2579 111.0684 108.2275 107.8879 108.2232 120.0084 121.7588 118.2301 119.9952 121.7719 118.2303 119.9984 120.0262 119.9753 120.0035 120.0233 119.9731 120.0014 120.0079 119.9907 116.6694 116.7012 126.6294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 8 8 7 7 15 15 7 7 15 15 8 8 9 9 16 16 17 17 7 7 7 16 16 16 17 17 17 10 10 11 11 8 8 11 11 8 8 10 10 6 6 21 21 6 6 22 22 10 10 23 23 11 11 24 24 2 2 2 2 3 3 3 3 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 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 8 8 7 7 15 15 8 8 15 15 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 5 4 6 2 5 1 4 2 6 1 3 2 3 2 3 2 3 18 19 20 18 19 20 18 19 20 2 4 2 4 12 21 12 21 13 22 13 22 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 25 -0.0156 -179.9742 0.0132 179.9849 0.0134 179.972 -179.971 -0.0081 -0.0089 -179.9806 179.9689 0.006 89.998 -89.9648 -148.2785 31.7587 -31.704 148.3332 -60.0223 -179.9871 60.0526 178.1097 58.1449 -61.8154 61.816 -58.1489 -178.1091 -30.0004 149.9745 149.9701 -30.055 179.9808 -0.6302 0.0102 179.3993 -179.9794 -0.5863 -0.0089 179.3842 -0.0073 179.8638 -179.4177 0.4534 0.0045 179.8732 -179.4099 0.4588 0.0029 -179.998 -179.8682 0.1309 -0.0015 179.9993 -179.8703 0.1306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 150 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5914 LenP2D= 19773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.09D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00410 0.00616 0.00856 0.01943 0.02039 0.02125 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02175 0.02372 0.02450 0.02488 0.03272 0.04481 0.05533 0.05607 0.05694 0.06934 0.09130 0.12634 0.14190 0.15939 0.15999 0.16000 0.16000 0.16002 0.16052 0.16088 0.17522 0.22000 0.22009 0.22694 0.23604 0.24980 0.24998 0.25004 0.25064 0.25072 0.26908 0.28004 0.30146 0.33812 0.34081 0.34125 0.34215 0.34276 0.34442 0.35131 0.35216 0.35261 0.35274 0.35536 0.40037 0.42250 0.42852 0.46472 0.46487 0.46558 0.47719 0.50665 0.52251 0.55879 0.56680 0.57148 0.60578 RFO step: Lambda=-2.21874844D-07. 1 2 0.00106230 0.00000063 0.00000047 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.43113 2.57975 2.59847 2.60903 2.55260 2.61348 2.54032 2.84385 2.93800 2.08479 2.08475 2.79035 2.68708 2.68679 2.08672 2.08602 2.08644 2.66262 2.06716 2.66241 2.06734 2.67627 2.06975 2.67628 2.06959 2.07084 2.03883 1.98971 2.00143 1.93295 1.89752 1.89847 1.91138 1.91505 1.90820 2.09622 2.09689 2.09008 2.16131 2.07217 2.04912 2.14514 2.07705 2.06099 1.93363 1.91983 1.93214 1.89118 1.89571 1.89025 2.09437 2.07020 2.11862 2.09410 2.07188 2.11721 2.09640 2.09243 2.09436 2.09682 2.09205 2.09432 2.09461 2.09426 2.09431 2.02578 2.02747 2.22994 -0.00368 -3.10759 -0.00029 -3.13901 0.00299 3.10737 -3.14157 0.00188 0.00442 -3.14002 3.13806 -0.00540 1.56699 -1.53935 -2.61538 0.56146 -0.53896 2.63789 -1.05275 3.13992 1.05150 3.13791 1.04739 -1.04103 1.04332 -1.04720 -3.13561 0.00273 -3.13613 -3.13831 0.00602 -3.14132 0.00086 -0.00029 -3.14130 3.14093 -0.00053 -0.00010 -3.14157 0.00046 -3.14027 3.14145 0.00072 0.00032 -3.14098 -3.14141 0.00048 -0.00024 -3.14152 3.14049 -0.00079 -0.00015 3.14113 3.14115 -0.00076 -0.00011 0.00004 0.00013 0.00008 0.00002 0.00008 -0.00001 0.00001 0.00005 -0.00001 -0.00001 0.00001 0.00005 0.00006 0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00009 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00004 -0.00005 0.00002 0.00004 -0.00006 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00007 -0.00003 -0.00005 0.00008 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00006 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00023 -0.00025 -0.00008 -0.00005 -0.00028 0.00020 -0.00017 0.00020 0.00000 -0.00003 0.00030 -0.00006 0.00016 -0.00030 0.00015 -0.00031 0.00018 -0.00027 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00048 -0.00045 -0.00048 -0.00044 0.00002 0.00005 0.00002 0.00004 0.00002 0.00004 0.00002 0.00004 -0.00004 -0.00003 -0.00006 -0.00006 -0.00004 -0.00003 -0.00007 -0.00006 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00065 0.00010 0.00022 0.00012 0.00007 0.00009 0.00004 0.00005 0.00012 -0.00002 -0.00002 0.00006 0.00009 0.00011 -0.00001 -0.00002 -0.00001 -0.00007 -0.00002 -0.00007 -0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00029 0.00004 0.00004 -0.00006 -0.00033 -0.00011 0.00005 0.00020 0.00025 -0.00008 0.00000 0.00008 0.00017 -0.00020 0.00004 0.00016 -0.00025 0.00010 0.00009 -0.00004 0.00002 -0.00006 0.00002 -0.00002 -0.00007 -0.00031 0.00039 -0.00009 -0.00032 0.00041 0.00001 -0.00004 0.00004 0.00002 -0.00006 0.00004 0.00006 -0.00004 -0.00002 0.00012 0.00000 -0.00012 0.00019 -0.00024 0.00010 -0.00021 -0.00033 0.00009 0.00018 0.00021 -0.00021 0.00010 0.00008 0.00005 0.00161 0.00121 0.00142 0.00102 0.00147 0.00107 -0.00022 -0.00018 -0.00014 0.00019 0.00024 0.00028 -0.00027 -0.00022 -0.00018 0.00157 0.00127 0.00161 0.00131 0.00011 0.00029 0.00008 0.00026 0.00006 0.00023 0.00009 0.00026 -0.00017 -0.00046 -0.00035 -0.00065 -0.00017 -0.00044 -0.00035 -0.00061 0.00008 0.00007 0.00038 0.00037 0.00009 0.00010 0.00035 0.00036 -0.00059 0.00011 0.00023 0.00012 0.00006 0.00010 0.00004 0.00005 0.00012 -0.00002 -0.00002 0.00006 0.00010 0.00011 0.00000 -0.00001 -0.00001 -0.00007 -0.00002 -0.00007 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00030 0.00003 0.00003 -0.00010 -0.00031 -0.00010 0.00005 0.00019 0.00027 -0.00008 -0.00001 0.00009 0.00017 -0.00019 0.00005 0.00016 -0.00025 0.00009 0.00008 -0.00005 0.00001 -0.00005 0.00003 -0.00002 -0.00008 -0.00032 0.00040 -0.00009 -0.00033 0.00042 0.00001 -0.00004 0.00003 0.00002 -0.00005 0.00004 0.00006 -0.00004 -0.00002 0.00011 -0.00002 -0.00009 0.00042 -0.00049 0.00002 -0.00026 -0.00061 0.00029 0.00001 0.00040 -0.00021 0.00007 0.00038 -0.00002 0.00177 0.00091 0.00157 0.00071 0.00165 0.00080 -0.00022 -0.00017 -0.00012 0.00020 0.00025 0.00029 -0.00028 -0.00023 -0.00019 0.00110 0.00083 0.00113 0.00086 0.00013 0.00034 0.00010 0.00030 0.00008 0.00027 0.00011 0.00030 -0.00020 -0.00049 -0.00041 -0.00070 -0.00021 -0.00047 -0.00041 -0.00067 0.00010 0.00009 0.00039 0.00038 0.00011 0.00012 0.00037 0.00037 3.43054 2.57986 2.59870 2.60916 2.55266 2.61358 2.54036 2.84390 2.93811 2.08477 2.08474 2.79041 2.68718 2.68690 2.08671 2.08600 2.08643 2.66255 2.06714 2.66235 2.06731 2.67625 2.06977 2.67628 2.06962 2.07084 2.03853 1.98974 2.00146 1.93285 1.89720 1.89837 1.91143 1.91524 1.90847 2.09614 2.09688 2.09016 2.16148 2.07198 2.04917 2.14530 2.07680 2.06108 1.93371 1.91978 1.93215 1.89113 1.89574 1.89023 2.09429 2.06988 2.11902 2.09401 2.07155 2.11763 2.09641 2.09239 2.09439 2.09683 2.09200 2.09435 2.09467 2.09422 2.09429 2.02588 2.02745 2.22985 -0.00326 -3.10808 -0.00027 -3.13927 0.00239 3.10765 -3.14156 0.00229 0.00420 -3.13996 3.13843 -0.00541 1.56876 -1.53843 -2.61382 0.56218 -0.53730 2.63869 -1.05297 3.13975 1.05138 3.13810 1.04764 -1.04073 1.04304 -1.04743 -3.13580 0.00382 -3.13530 -3.13718 0.00688 -3.14119 0.00119 -0.00019 -3.14099 3.14101 -0.00026 0.00001 -3.14126 0.00026 -3.14076 3.14104 0.00002 0.00011 -3.14145 3.14137 -0.00019 -0.00014 -3.14143 3.14088 -0.00041 -0.00004 3.14124 3.14152 -0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000029 0.004170 0.001062 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.219220e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 4 4 5 5 5 5 6 6 6 9 9 9 10 10 11 11 12 12 13 13 14 15 7 8 7 15 8 15 7 9 16 17 8 10 11 18 19 20 12 21 13 22 14 23 14 24 25 1.8157 1.3651 1.375 1.3806 1.3508 1.383 1.3443 1.5049 1.5547 1.1032 1.1032 1.4766 1.4219 1.4218 1.1042 1.1039 1.1041 1.409 1.0939 1.4089 1.094 1.4162 1.0953 1.4162 1.0952 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 8 7 7 7 9 9 16 8 8 10 2 2 3 2 2 4 5 5 5 18 18 19 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 1 1 3 2 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 15 15 9 16 17 16 17 17 10 11 11 3 5 5 4 6 6 18 19 20 19 20 20 12 21 21 13 22 22 14 23 23 14 24 24 13 25 25 3 4 4 116.8162 114.0018 114.6736 110.7498 108.7196 108.7743 109.5142 109.7244 109.3318 120.1046 120.1428 119.7525 123.8339 118.7266 117.4062 122.9076 119.0064 118.0858 110.7887 109.9982 110.7032 108.3564 108.6164 108.3034 119.9985 118.6138 121.3878 119.9831 118.7099 121.307 120.1147 119.8873 119.998 120.1387 119.8659 119.9954 120.0125 119.9923 119.9952 116.0685 116.1653 127.7661 -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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 8 8 7 7 15 15 7 7 15 15 8 8 9 9 16 16 17 17 7 7 7 16 16 16 17 17 17 10 10 11 11 8 8 11 11 8 8 10 10 6 6 21 21 6 6 22 22 10 10 23 23 11 11 24 2 2 2 2 3 3 3 3 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 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 7 8 8 7 7 15 15 8 8 15 15 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 5 4 6 2 5 1 4 2 6 1 3 2 3 2 3 2 3 18 19 20 18 19 20 18 19 20 2 4 2 4 12 21 12 21 13 22 13 22 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 -0.2107 -178.0518 -0.0166 -179.852 0.1715 178.039 -179.9985 0.108 0.253 -179.9102 179.7973 -0.3092 89.782 -88.198 -149.8505 32.1695 -30.8801 151.1399 -60.3182 179.904 60.2465 179.7888 60.011 -59.6465 59.7778 -60.0 -179.6575 0.1561 -179.6872 -179.8117 0.3449 -179.9844 0.049 -0.0163 -179.983 179.9621 -0.0305 -0.0059 -179.9985 0.0262 -179.9244 179.9919 0.0412 0.0183 -179.965 180.0107 0.0274 -0.0139 -179.9958 179.9367 -0.0452 -0.0085 179.9734 179.9748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.59079999999994 AuxInfo=1/0/N:9,5,14,12,13,10,11,6,7,8,15,1,2,3,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:25ClN2N2N2CC3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2s3s5;s2s4s6;s5;s6;s6;s10;s11;s12s13;s1s3s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.389447 0.000000 2.603998 2.399547 0.000000 2.604451 2.399555 2.399577 0.000000 5.015556 2.412812 2.413007 4.171575 0.000000 4.971899 2.368786 4.120276 2.368307 4.781586 0.000000 3.820281 1.342705 1.342814 2.681039 1.490536 3.564056 0.000000 3.814858 1.339372 2.673334 1.339276 3.606919 1.446941 2.237455 0.000000 5.697884 3.253865 3.253746 4.957970 1.526882 5.479341 2.507320 4.396472 0.000000 6.165793 2.809885 4.966851 3.593472 5.051567 1.395010 4.125441 2.461249 5.506733 0.000000 5.209464 3.593900 4.967071 2.809823 5.967972 1.394882 4.659952 2.461404 6.777971 2.416035 0.000000 7.330059 4.181343 6.328906 4.743610 6.397194 2.416135 5.508789 3.739751 6.822024 1.394784 2.789876 0.000000 6.546158 4.743846 6.329114 4.181397 7.143003 2.415961 5.919691 3.739833 7.883957 2.789590 1.394897 2.415954 0.000000 7.493184 4.978713 6.910067 4.978702 7.326366 2.789792 6.273611 4.236733 7.902889 2.415762 2.416133 1.394720 1.394964 0.000000 1.708337 2.681110 1.342807 1.342826 3.612795 3.563878 2.244225 2.237513 4.401605 4.659716 4.125567 5.919575 5.509010 6.273725 0.000000 4.993672 3.266415 2.540450 4.654958 1.096431 5.592780 2.125597 4.323369 2.154188 6.013479 6.666341 7.362273 7.904526 8.207460 3.847732 0.000000 5.837895 2.539658 3.266629 4.654582 1.096485 4.790531 2.125382 3.842824 2.154156 4.885605 5.985307 6.136968 7.043930 7.108840 4.329859 1.757953 0.000000 6.058650 3.084790 3.709839 4.928785 2.175585 5.055018 2.779898 4.188600 1.095239 4.852119 6.418181 6.096751 7.404059 7.266920 4.641971 3.072743 2.515647 0.000000 6.648417 4.185788 4.185892 6.005077 2.164779 6.439151 3.449899 5.402410 1.094405 6.371243 7.750853 7.637603 8.821333 8.771757 5.407509 2.479664 2.479629 1.774012 0.000000 5.243744 3.710401 3.084725 4.929242 2.175588 5.826263 2.780142 4.636619 1.095221 5.993904 7.062140 7.337126 8.232896 8.352229 4.192511 2.515710 3.072734 1.770859 1.773949 0.000000 6.381508 2.567958 4.817516 3.945682 4.479994 2.173693 3.803567 2.710637 4.729737 1.087288 3.412891 2.135954 3.876475 3.388826 4.781308 5.520114 4.277432 3.966116 5.527560 5.291051 0.000000 4.612278 3.946448 4.818230 2.568419 6.175101 2.173685 4.781961 2.711151 7.096798 3.412962 1.087255 3.876724 2.136030 3.389155 3.804172 6.727120 6.297045 6.883669 8.090756 7.282092 4.331898 0.000000 8.263766 4.845354 7.089301 5.691925 6.871001 3.400578 6.158217 4.613465 7.140736 2.154363 3.876022 1.086147 3.400082 2.153764 6.802061 7.888381 6.527005 6.310221 7.866023 7.719359 2.452666 4.962836 0.000000 6.996935 5.692279 7.089742 4.845637 8.072276 3.400423 6.802343 4.613672 8.874897 3.875747 2.154443 3.400039 1.086159 2.153969 6.158674 8.771407 7.990400 8.438680 9.824443 9.186961 4.962598 2.452723 4.296723 0.000000 8.519963 6.038375 7.996053 6.038351 8.359424 3.875778 7.344658 5.322719 8.904563 3.399958 3.400180 2.153977 2.154013 1.085986 7.344762 9.253025 8.092249 8.223649 9.745072 9.376118 4.280811 4.280941 2.480511 2.480442 0.000000 0.7880977 0.3483846 0.2494670 -9.99761 -9.99743 -9.92106 -9.91475 -9.91292 -9.91235 -9.91165 -9.91134 -9.90431 -9.89274 -9.20540 -7.03078 -7.01807 -7.01576 -0.99308 -0.88275 -0.87322 -0.80224 -0.79782 -0.72622 -0.71186 -0.69085 -0.63608 -0.62505 -0.57018 -0.56164 -0.54335 -0.53094 -0.49177 -0.45507 -0.44866 -0.42194 -0.41440 -0.40752 -0.39856 -0.38764 -0.38514 -0.36882 -0.35820 -0.33808 -0.32980 -0.31940 -0.31906 -0.31326 -0.30783 -0.30211 -0.28719 -0.27483 -0.24223 -0.24046 -0.23330 -0.23232 -0.10414 -0.09343 -0.04336 -0.02876 0.02120 0.04682 0.09501 0.09807 0.10352 0.10753 0.12770 0.13353 0.13623 0.14864 0.15366 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72410 -14.03215 -14.03097 -14.02393 -10.03687 -9.99761 -9.99743 -9.92106 -9.91475 -9.91292 -9.91235 -9.91165 -9.91134 -9.90431 -9.89274 -9.20540 -7.03078 -7.01807 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7.865757 7.848703 8.959776 8.955575 5.441066 2.524380 2.527495 1.790432 0.000000 5.283557 3.740105 3.079049 4.927746 2.202245 5.922295 2.783179 4.694207 1.104094 6.269721 7.041652 7.604557 8.250621 8.499873 4.175055 2.532815 3.108112 1.793539 1.789712 0.000000 6.648665 2.482725 4.894352 4.077405 4.434845 2.169870 3.791019 2.705092 4.993638 1.093892 3.441847 2.188006 3.925199 3.448627 4.898031 5.405804 4.008826 4.375641 5.734645 5.678146 0.000000 4.547709 4.073915 4.875158 2.464479 6.390283 2.170865 4.935662 2.707465 7.052537 3.442642 1.093989 3.925788 2.187139 3.448329 3.760290 7.012931 6.635966 6.726170 8.116901 7.096041 4.330813 0.000000 8.571051 4.910578 7.244075 5.877909 6.955726 3.444269 6.261824 4.682685 7.419823 2.173212 3.927273 1.095266 3.445397 2.180900 6.977734 7.922727 6.465527 6.670015 8.115037 8.085089 2.524543 5.021048 0.000000 7.057769 5.880191 7.229443 4.892416 8.343836 3.443681 7.015881 4.682606 8.940605 3.926730 2.172814 3.445301 1.095182 2.180812 6.226849 9.098960 8.358955 8.406538 9.948095 9.139266 5.020375 2.522765 4.349927 0.000000 8.727068 6.187409 8.158233 6.176061 8.562025 3.926347 7.522115 5.402938 9.083069 3.440034 3.440167 2.181313 2.181352 1.095839 7.483521 9.459988 8.286749 8.379315 9.942095 9.536474 4.356356 4.355702 2.511611 2.511583 0.000000 0.7575354 0.3324807 0.2365382 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5881 LenP2D= 19554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.25D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1048.31693270992 -1048.34929758128 -0.032364871358 -1048.56050280996 -0.211205228683 -1048.57099812002 -0.010495310053 -1048.59161561680 -0.020617496780 -1048.59391811571 -0.002302498914 -1048.59401410592 -0.000095990206 -1048.59402568646 -0.000011580541 -1048.59402823121 -0.000002544756 -1048.59409742849 -0.000069197278 -1048.59409744374 -0.000000015246 -1048.59409753324 -0.000000089499 -1048.59409775274 -0.000000219506 -1048.59409775895 -0.000000006211 -1048.59409775950 -0.000000000545 -1048.59409775954 -0.000000000045 -1048.59409775956 -0.000000000017 -1048.59409776 17 1.045651798485e+03 -4.470497282287e+03 1.372045958877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.69650103e-01 8.22646807e-01 -8.07518441e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.017711156 -0.042023890 0.007896949 0.006179644 0.011614754 -0.000293247 0.011054219 -0.014914982 0.003214615 0.011898180 -0.023713503 0.001814556 0.006402876 0.004630345 -0.012083227 -0.000794350 -0.001091366 -0.000034711 0.022632076 0.035831106 -0.011297681 -0.038203943 0.007724040 0.001654699 0.000881169 0.001846095 0.007215532 -0.003331671 0.017569313 0.004481181 -0.008576561 -0.015761698 -0.004021550 -0.002118540 0.009218569 0.003351346 -0.004818839 -0.008190938 -0.003204674 -0.013765282 0.001659377 0.000319145 -0.008051953 0.013497205 -0.002273655 0.004448320 -0.004204834 -0.000667302 -0.005289751 0.002574610 -0.001699658 -0.004950632 0.002928646 0.002914121 0.003682179 0.004699679 -0.000977172 0.003613625 -0.003620410 0.003678175 0.007131462 0.000665741 -0.000867712 0.006717663 -0.002695794 0.000485024 -0.002072675 0.005513039 0.002087113 -0.003579439 -0.004710919 -0.001880856 -0.006798934 0.000955814 0.000188991 0.042023890 0.010854266 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1048.61394772919 -1048.61396576142 -0.000018032228 -1048.61396529583 0.000000465595 -1048.61396593856 -0.000000642733 -1048.61396595642 -0.000000017862 -1048.61396596321 -0.000000006786 -1048.61396596357 -0.000000000362 -1048.61396596360 -0.000000000034 -1048.61396596360 0.000000000008 -1048.61396596 9 1.044514206531e+03 -4.427187110738e+03 1.351148121609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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 V V V V V V V V V V V V V V V V V V V V -100.712853 -14.036264 -14.034066 -14.029099 -10.040015 -10.011350 -10.007169 -9.935222 -9.926370 -9.922191 -9.921832 -9.921682 -9.921121 -9.915445 -9.899588 -9.191867 -7.017765 -7.004539 -7.002790 -0.972648 -0.861226 -0.859477 -0.792335 -0.772113 -0.722605 -0.708555 -0.690461 -0.634202 -0.620328 -0.570639 -0.559013 -0.544407 -0.521701 -0.488457 -0.449336 -0.436115 -0.422494 -0.414826 -0.400966 -0.398371 -0.388070 -0.386451 -0.363873 -0.356471 -0.335117 -0.327324 -0.324217 -0.320953 -0.315213 -0.314176 -0.299571 -0.277664 -0.269418 -0.242184 -0.239276 -0.234553 -0.232298 -0.116437 -0.096539 -0.050312 -0.034782 -0.021229 0.035638 0.092042 0.093535 0.098307 0.103665 0.119979 0.124880 0.137553 0.138352 0.144487 0.153666 0.159000 0.160621 0.178191 0.188695 0.190381 0.200737 0.205597 0.208336 0.228335 0.232611 0.246371 0.265402 0.265637 0.269785 0.272003 0.278338 0.297070 0.298014 0.311513 0.314933 0.321615 0.325897 0.333620 0.343314 0.354111 0.360842 0.368125 0.377368 0.379538 0.381643 0.385599 0.393729 0.398793 0.404945 0.413952 0.427078 0.455470 0.461351 0.471566 0.480040 0.507559 0.526380 0.539055 0.545458 0.579429 0.587047 0.592287 0.601493 0.614823 0.619875 0.650102 0.655765 0.689375 0.691077 0.695785 0.705270 0.721266 0.737907 0.745188 0.782503 0.832030 0.854382 0.899875 0.915480 0.932909 0.955751 0.959716 0.978291 0.981940 1.030263 1.046439 1.075911 1.088016 1.101822 1.118802 1.121716 1.134660 1.174808 1.189069 1.266691 1.304778 1.347142 1.370437 1.420475 1.477749 1.503621 5.867992 5.890339 5.897886 8.841102 22.303502 22.410461 22.428564 22.482700 22.543656 22.582016 22.587580 22.638937 22.669967 22.673313 22.762215 31.459295 31.503326 31.548808 217.748190 137.016752 22.044285 22.044665 22.044267 15.955967 15.954852 15.955615 15.953213 15.956096 15.954811 15.954954 15.955384 15.954598 15.956247 15.957741 21.398100 20.478636 20.496784 20.498719 1.806325 2.115767 2.054522 1.532163 2.847180 1.542136 1.615261 1.620754 1.709809 1.897343 1.523525 1.634185 1.576937 1.681959 1.165324 1.414942 1.223540 1.537395 1.362023 1.231819 1.350698 1.313584 1.350959 1.272935 1.219446 1.486130 1.539317 1.298098 1.682737 1.302701 1.214320 1.481858 2.376382 2.242122 1.144973 1.313829 2.029674 2.012743 1.689497 1.890587 1.422495 1.675623 3.024194 2.099519 1.235463 1.102759 1.423013 1.447975 1.135172 1.384917 1.239678 1.220988 1.518896 1.375751 1.306920 1.143912 1.580376 1.853656 1.287140 1.146575 1.454466 1.728123 1.324787 1.297184 1.405787 1.369166 1.373977 1.370821 1.654709 1.805705 1.912616 1.522676 1.716635 1.345883 1.344742 1.932137 1.641935 1.349532 1.990340 1.856626 1.629472 1.886330 1.499840 1.598926 2.019058 2.078106 1.933323 2.501998 2.274872 2.034865 2.438987 2.103364 1.728730 2.963105 1.960385 2.322450 2.456625 3.191037 2.014337 2.359992 2.429821 2.256030 2.730927 2.469853 2.182940 2.497650 2.131899 2.605054 3.081716 2.320283 2.864893 2.467441 2.615631 2.449823 2.620677 2.591225 2.781632 2.779960 2.909100 2.992544 2.994635 2.659777 2.929861 2.593157 2.974895 2.613443 2.616328 3.348570 2.701515 2.692140 2.828842 3.006265 2.584912 2.846568 2.872404 2.860022 3.628620 3.973715 2.942758 4.221564 16.517621 16.514670 16.584065 34.880665 57.408480 57.400502 57.408012 57.410066 57.405685 57.402437 57.400302 57.381047 57.397139 57.393515 57.380778 80.074557 80.069726 80.069090 561.973466 1.044514206531D+03 PT1225.700S 2017-04-29T00:15:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl N N N C C C C C C C C C C C H H H H H H H H H H 0.080585 -0.006319 0.077770 0.060736 -0.462981 0.308183 0.042033 -0.024436 -0.690058 -0.359014 -0.353544 -0.238905 -0.238001 -0.229785 -0.374948 0.233399 0.233615 0.228695 0.233473 0.235729 0.263832 0.267121 0.236911 0.237693 0.238213 0.00000 -10.01135 -10.00717 -9.93522 -9.92637 -9.92219 -9.92183 -9.92168 -9.92112 -9.91544 -9.89959 -9.19187 -7.01776 -7.00454 -7.00279 -0.97265 -0.86123 -0.85948 -0.79233 -0.77211 -0.72261 -0.70856 -0.69046 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 Cl 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74386 1.22398 0.97517 1.00935 1.09917 0.90557 1.80080 1.78494 1.80130 0.22714 0.22858 0.22774 0.90213 0.69708 0.90105 0.89561 0.61640 0.95337 1.15976 0.83023 0.88901 0.74884 0.95903 1.11770 0.85437 -0.05387 0.26159 0.28405 1.15979 0.83023 0.89430 0.73749 1.14368 0.91635 0.86286 0.24881 -0.13479 0.28065 1.15975 0.83025 0.88910 0.73504 1.00264 1.06422 0.86697 -0.01071 0.13795 0.28469 1.17424 0.81420 0.72622 0.66123 0.91395 0.88618 0.88739 0.14338 0.13362 0.10890 1.17434 0.81383 0.75357 0.47571 0.88793 0.93161 0.79374 -0.09677 -0.24401 0.22213 1.17456 0.81396 0.79239 0.33733 0.88708 0.90441 0.71021 0.09835 0.00729 0.21398 1.17450 0.81389 0.78693 0.36303 0.94526 0.84558 0.73496 -0.04863 0.17260 0.20843 1.17426 0.81439 0.72759 0.68680 0.92405 0.92281 0.85272 0.22344 0.22151 0.13142 1.17440 0.81397 0.75599 0.56610 0.93676 0.93586 0.73065 0.06035 0.15532 0.22080 1.17440 0.81398 0.75621 0.56381 0.92472 0.95045 0.72848 0.03056 0.17755 0.21697 1.17441 0.81412 0.75467 0.52888 0.91687 0.93633 0.75364 -0.00779 0.11436 0.24233 1.17441 0.81413 0.75476 0.53073 0.92451 0.92918 0.75306 0.03684 0.06691 0.24359 1.17445 0.81413 0.76031 0.52983 0.94307 0.91357 0.73320 0.14740 -0.02914 0.23450 1.17441 0.81419 0.77186 0.52610 0.89224 0.84415 0.78858 0.25676 0.05420 0.21619 0.50929 0.25665 0.50979 0.26051 0.50960 0.26053 0.51060 0.25889 0.50922 0.25423 0.51093 0.21099 0.51034 0.20757 0.51527 0.25145 0.51516 0.25026 0.51521 0.25051 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl N N N C C C C C C C C C C C H H H H H H H H H H 0.006763 -0.050695 0.060629 0.040104 -0.449309 0.287910 0.060439 0.003459 -0.678997 -0.350212 -0.337132 -0.227825 -0.228125 -0.221320 -0.338685 0.234058 0.229701 0.229865 0.230512 0.236549 0.278078 0.282090 0.233275 0.234583 0.234284 0.00000 -8.33723169e-01 1.12033876e+00 1.04790113e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1191 2.8476 0.2663 3.5596 -84.2184 -92.7788 -96.2930 7.8444 -0.1327 -0.9264 6.8783 -1.6820 -5.1962 7.8444 -0.1327 -0.9264 -135.8352 66.2392 22.1905 -33.1014 45.6128 15.1706 -7.5540 15.0409 8.4622 -0.7447 -3715.8352 -1716.0372 -191.9285 199.2507 26.9443 130.9253 -58.0038 41.7695 -51.1516 -875.5062 -739.3726 -330.6612 -31.1549 12.6252 41.1057 0 -1048.613966 6.075E-9 5.518E-5 5.1138365,-1.250558,-3.8632785,5.8321062,-0.098646,-0.6887777 C01 [X(C11H10Cl1N3)] -0.8337232 1.1203388 0.1047901 @ -0.000045658 0.000097733 -0.000023612 -0.000018738 0.000218512 -0.000053191 0.000037733 -0.000042731 -0.000051238 0.000032804 -0.000081364 -0.000013335 0.000008466 0.000098204 -0.000117225 0.000050478 0.000017163 -0.000002015 0.000023156 -0.000017695 0.000116440 -0.000037819 -0.000085659 -0.000011850 -0.000000429 -0.000018440 0.000066344 -0.000098523 0.000129763 0.000016532 -0.000133066 -0.000117885 0.000005523 0.000016853 -0.000052650 -0.000021542 0.000038924 0.000038551 0.000019929 0.000022037 -0.000007685 0.000001481 0.000049315 -0.000117865 0.000039815 -0.000020142 -0.000025827 0.000006165 -0.000028172 -0.000008302 0.000020528 0.000003786 0.000008129 0.000003666 -0.000009813 -0.000000352 -0.000001783 0.000002209 0.000006454 -0.000003508 0.000042609 -0.000041604 -0.000019514 0.000061184 0.000028023 0.000011162 0.000000537 0.000001119 0.000032108 0.000001491 -0.000017987 -0.000025185 0.000000777 -0.000007608 0.000004304 209.59079999999994 AuxInfo=1/0/N:9,5,14,12,13,10,11,6,7,8,15,1,2,3,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:25ClN2N2N2CC3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2s3s5;s2s4s6;s5;s6;s6;s10;s11;s12s13;s1s3s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000026201 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H10ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.59079999999994 0 1 AuxInfo=1/0/N:9,5,14,12,13,10,11,6,7,8,15,1,2,3,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:25ClN2N2N2CC3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2s3s5;s2s4s6;s5;s6;s6;s10;s11;s12s13;s1s3s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25935.inp" -scrdir="/scratch/" chk=000026201-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 000026201 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000203 0.000057 0.107772 0.033872 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.542145e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 982.9107811219 178 412 178 57 57 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.59079999999994 AuxInfo=1/0/N:9,5,14,12,13,10,11,6,7,8,15,1,2,3,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:25ClN2N2N2CC3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2s3s5;s2s4s6;s5;s6;s6;s10;s11;s12s13;s1s3s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.507720 0.000000 2.697560 2.422523 0.000000 2.693760 2.422755 2.419886 0.000000 5.160726 2.470457 2.466501 4.247256 0.000000 5.143372 2.457678 4.231918 2.452716 4.927845 0.000000 3.963650 1.365142 1.380642 2.742863 1.504900 3.691344 0.000000 3.967567 1.375049 2.755366 1.382992 3.717800 1.476592 2.334103 0.000000 5.787778 3.299659 3.278211 4.989614 1.554721 5.593449 2.517884 4.472035 0.000000 6.433794 2.856717 5.101856 3.751611 5.138819 1.421942 4.221477 2.511674 5.725068 0.000000 5.293689 3.752251 5.090379 2.841682 6.198314 1.421787 4.846117 2.512023 6.844850 2.459664 0.000000 7.594142 4.265653 6.476327 4.904360 6.517062 2.451656 5.630248 3.802398 7.044884 1.408999 2.832011 0.000000 6.658333 4.908820 6.467116 4.250551 7.378969 2.451237 6.111156 3.802372 7.979002 2.831552 1.408888 2.453126 0.000000 7.693321 5.116912 7.062400 5.106401 7.518197 2.830508 6.441365 4.307100 8.068767 2.448126 2.448333 1.416219 1.416228 0.000000 1.815676 2.692045 1.350779 1.344277 3.671769 3.652113 2.290843 2.296067 4.417494 4.807703 4.184508 6.072399 5.593088 6.402634 0.000000 5.116579 3.318703 2.578428 4.721090 1.103224 5.740507 2.132486 4.434745 2.186356 6.065247 6.936144 7.452986 8.175417 8.402956 3.897335 0.000000 5.999559 2.590074 3.326121 4.734939 1.103204 4.925127 2.133173 3.940700 2.189052 4.859208 6.283710 6.166562 7.338624 7.291933 4.394863 1.799989 0.000000 6.140632 3.115668 3.726660 4.942134 2.203445 5.140051 2.785113 4.233588 1.104244 5.117863 6.403474 6.354838 7.426450 7.408588 4.642436 3.107089 2.538216 0.000000 6.749618 4.249119 4.226223 6.055153 2.193068 6.570148 3.471926 5.495437 1.103871 6.568155 7.865756 7.848703 8.959776 8.955574 5.441067 2.524380 2.527495 1.790431 0.000000 5.283557 3.740105 3.079049 4.927746 2.202245 5.922295 2.783180 4.694206 1.104094 6.269720 7.041652 7.604558 8.250621 8.499873 4.175055 2.532816 3.108112 1.793538 1.789712 0.000000 6.648665 2.482725 4.894351 4.077405 4.434846 2.169869 3.791018 2.705092 4.993639 1.093892 3.441846 2.188006 3.925199 3.448627 4.898031 5.405805 4.008826 4.375642 5.734645 5.678146 0.000000 4.547709 4.073914 4.875159 2.464479 6.390284 2.170865 4.935662 2.707465 7.052537 3.442642 1.093989 3.925788 2.187139 3.448329 3.760289 7.012931 6.635966 6.726170 8.116900 7.096040 4.330812 0.000000 8.571051 4.910578 7.244075 5.877909 6.955726 3.444269 6.261823 4.682686 7.419824 2.173212 3.927272 1.095265 3.445397 2.180899 6.977734 7.922728 6.465528 6.670015 8.115037 8.085089 2.524543 5.021047 0.000000 7.057768 5.880191 7.229443 4.892415 8.343836 3.443681 7.015880 4.682606 8.940605 3.926730 2.172814 3.445301 1.095182 2.180812 6.226848 9.098960 8.358954 8.406538 9.948094 9.139265 5.020374 2.522764 4.349926 0.000000 8.727068 6.187409 8.158233 6.176061 8.562025 3.926347 7.522115 5.402938 9.083070 3.440034 3.440166 2.181313 2.181351 1.095839 7.483520 9.459988 8.286749 8.379315 9.942095 9.536474 4.356355 4.355702 2.511610 2.511583 0.000000 C11H10ClN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.59079999999994 AuxInfo=1/0/N:9,5,14,12,13,10,11,6,7,8,15,1,2,3,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:25ClN2N2N2CC3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2s3s5;s2s4s6;s5;s6;s6;s10;s11;s12s13;s1s3s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7575354 0.3324807 0.2365382 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= 6555 NPrTT= 33240 LenC2= 5881 LenP2D= 19554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.25D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1048.36206046488 -1048.36897278111 -0.006912316222 -1048.57827538219 -0.209302601086 -1048.58470319793 -0.006427815742 -1048.61076383381 -0.026060635874 -1048.61357730691 -0.002813473105 -1048.61377910620 -0.000201799287 -1048.61379613273 -0.000017026529 -1048.61380081169 -0.000004678959 -1048.61395855235 -0.000157740661 -1048.61395813540 0.000000416948 -1048.61395877449 -0.000000639091 -1048.61395891670 -0.000000142212 -1048.61395893259 -0.000000015886 -1048.61395893319 -0.000000000602 -1048.61395893325 -0.000000000059 -1048.61395893325 0.000000000004 -1048.61395893326 -0.000000000014 -1048.61395893 18 1.044514228021e+03 -4.427187217397e+03 1.351148249321e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 402653184 MDV= 275630759 LenX= 275630759 LenY= 275598634 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781510. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.84D-15 1.28D-09 XBig12= 5.86D+02 1.93D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.84D-15 1.28D-09 XBig12= 1.30D+02 2.64D+00. 75 vectors produced by pass 2 Test12= 8.84D-15 1.28D-09 XBig12= 7.24D-01 1.76D-01. 75 vectors produced by pass 3 Test12= 8.84D-15 1.28D-09 XBig12= 8.36D-04 3.72D-03. 57 vectors produced by pass 4 Test12= 8.84D-15 1.28D-09 XBig12= 1.59D-07 3.48D-05. 13 vectors produced by pass 5 Test12= 8.84D-15 1.28D-09 XBig12= 2.31D-11 3.55D-07. 2 vectors produced by pass 6 Test12= 8.84D-15 1.28D-09 XBig12= 3.47D-15 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 372 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.830 -5.098 169.735 -3.642 -7.112 69.262 434.247 -21.263 347.045 -12.497 -25.419 107.493 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1087.900S 2017-04-29T00:19:44.000+02:00 -100.71285 -14.03627 -14.03406 -14.02909 -10.04002 -10.01135 -10.00717 -9.93522 -9.92637 -9.92219 -9.92183 -9.92168 -9.92112 -9.91545 -9.89959 -9.19187 -7.01776 -7.00454 -7.00279 -0.97265 -0.86122 -0.85948 -0.79233 -0.77211 -0.72261 -0.70855 -0.69046 -0.63420 -0.62033 -0.57064 -0.55901 -0.54441 -0.52170 -0.48845 -0.44934 -0.43612 -0.42249 -0.41483 -0.40097 -0.39837 -0.38807 -0.38645 -0.36387 -0.35647 -0.33511 -0.32732 -0.32421 -0.32095 -0.31521 -0.31418 -0.29957 -0.27767 -0.26941 -0.24218 -0.23927 -0.23455 -0.23230 -0.11643 -0.09654 -0.05031 -0.03478 -0.02123 0.03563 0.09205 0.09353 0.09831 0.10366 0.11998 0.12488 0.13756 0.13835 0.14448 0.15367 0.15900 0.16062 0.17819 0.18869 0.19038 0.20074 0.20560 0.20833 0.22834 0.23261 0.24636 0.26540 0.26564 0.26979 0.27200 0.27834 0.29707 0.29801 0.31150 0.31495 0.32161 0.32588 0.33363 0.34331 0.35411 0.36084 0.36813 0.37738 0.37953 0.38164 0.38560 0.39374 0.39879 0.40495 0.41396 0.42707 0.45546 0.46136 0.47159 0.48005 0.50755 0.52638 0.53906 0.54547 0.57944 0.58705 0.59229 0.60150 0.61483 0.61989 0.65013 0.65578 0.68934 0.69111 0.69579 0.70525 0.72133 0.73792 0.74518 0.78252 0.83204 0.85442 0.89987 0.91548 0.93290 0.95576 0.95972 0.97830 0.98194 1.03028 1.04646 1.07592 1.08802 1.10182 1.11880 1.12171 1.13465 1.17480 1.18907 1.26670 1.30477 1.34716 1.37046 1.42044 1.47778 1.50363 5.86797 5.89040 5.89788 8.84111 22.30350 22.41046 22.42857 22.48270 22.54366 22.58202 22.58758 22.63894 22.66997 22.67332 22.76222 31.45930 31.50333 31.54881 217.74819 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl N N N C C C C C C C C C C C H H H H H H H H H H 0.006788 -0.050641 0.060659 0.040099 -0.449367 0.287816 0.060258 0.003556 -0.678976 -0.350205 -0.337082 -0.227825 -0.228159 -0.221284 -0.338702 0.234086 0.229730 0.229876 0.230510 0.236551 0.278085 0.282074 0.233283 0.234600 0.234271 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N N C C C C C C C C C C C 0.006788 -0.050641 0.060659 0.040099 0.014449 0.287816 0.060258 0.003556 0.017961 -0.072120 -0.055008 0.005458 0.006441 0.012987 -0.338702 0.00000 -9.49835441e-01 1.02852105e+00 2.90300841e-02 2.34830179e+02 -5.09781270e+00 1.69734960e+02 -3.64209724e+00 -7.11238620e+00 6.92616531e+01 -9.5676 -6.1180 -3.6497 0.0003 0.0018 0.0026 12.6811 43.2056 73.2167 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2810 43.1796 73.2069 105.4280 116.4758 149.0456 194.8115 215.2392 241.2855 278.4398 314.0420 331.1578 403.8153 412.0770 456.4789 520.5902 549.6796 614.1584 643.1006 655.9798 689.1140 706.5895 783.7529 785.5984 811.2549 840.9026 856.8924 867.9722 905.2276 963.1837 988.8362 990.9622 1003.0649 1013.5593 1019.5260 1046.0963 1057.6419 1077.6062 1111.3480 1160.1562 1174.0529 1182.4316 1204.3847 1269.4139 1294.1980 1313.4615 1334.2155 1380.5224 1385.3217 1397.1435 1419.9710 1446.0461 1455.7168 1469.9773 1476.2033 1487.9113 1492.7034 1586.3504 1611.8244 2990.4563 3025.5917 3082.4537 3094.1338 3107.1821 3131.4663 3144.8610 3158.1207 3170.2186 3176.5192 2.5927 3.9046 5.8125 5.5214 5.1666 12.0607 1.6128 5.9949 1.9832 4.6458 3.5647 6.6222 2.8570 7.5750 3.6908 4.8918 5.6275 6.4633 7.5598 7.6996 4.1104 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