Gaussian 09 GINC-KIMIK2063 CBGUSER 000253370 EM64L-G09RevD.01 15-Feb-2018 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 175.55469999999997 0 1 AuxInfo=1/0/N:12,10,7,11,8,9,6,1,4,2,5,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,11.2,12.2/rA:21ClNN2NN2C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s2s3;s2;s4s6;s1s5s8;s7;s3s5;s10;s2;s7;s7;s10;s4;s4;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26557.inp" -scrdir="/scratch/" chk=000253370.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 000253370 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 3 3 4 4 4 5 5 6 7 7 7 8 10 10 11 12 12 9 6 7 13 6 11 8 17 18 9 11 8 10 14 15 9 12 16 19 20 21 1.7223 1.3723 1.4818 1.0241 1.3884 1.3553 1.4417 1.0214 1.0213 1.3578 1.3691 1.4446 1.5057 1.1223 1.1154 1.4002 1.3302 1.0926 1.1037 1.0819 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 6 8 8 17 9 2 2 3 2 2 2 10 10 14 4 4 6 1 1 5 7 7 12 3 3 5 10 10 20 2 2 2 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 13 13 11 17 18 18 11 3 8 8 10 14 15 14 15 15 6 9 9 5 8 8 12 16 16 5 19 19 20 21 21 122.9466 117.9645 116.8338 117.9229 110.1027 110.2465 107.1932 115.9049 119.1698 120.8043 119.9617 111.4593 110.3693 107.4443 109.0342 112.1061 106.2995 118.5137 125.2874 116.1942 117.4783 118.2625 124.2584 123.0517 114.7503 122.1798 125.7451 117.3398 116.9149 122.9769 124.2473 112.775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 13 6 6 6 13 13 13 11 11 6 6 17 17 18 18 11 11 9 9 2 2 3 3 2 2 14 14 15 15 4 4 6 6 7 7 16 16 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 6 6 6 6 7 7 7 7 7 7 6 6 11 11 8 8 8 8 9 9 11 11 8 8 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 3 8 3 8 10 14 15 10 14 15 2 8 5 19 6 9 6 9 1 8 3 19 4 9 4 9 12 16 12 16 12 16 1 5 1 5 20 21 20 21 -9.8435 173.0712 -172.2262 10.6885 -95.2417 26.0736 141.5717 67.3261 -171.3586 -55.8605 -175.8625 1.2479 -0.5158 179.6922 115.2711 -65.5474 -126.6621 52.5194 -179.615 0.0666 -0.1539 179.6388 -4.984 175.7605 177.9536 -1.3019 -138.0888 43.4348 99.8218 -78.6546 -17.6026 163.921 1.1234 -178.556 -179.6782 0.6424 -178.2103 1.433 0.1549 179.7982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22433 LenC2= 4097 LenP2D= 13970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.91D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00393 0.00497 0.01182 0.01608 0.01662 0.01762 0.01937 0.02002 0.02121 0.02199 0.02812 0.02899 0.02977 0.03015 0.04682 0.05016 0.06575 0.09790 0.13166 0.13443 0.15904 0.15990 0.16000 0.16033 0.16075 0.16327 0.20857 0.21414 0.22288 0.22478 0.23550 0.24863 0.25093 0.25298 0.27234 0.28782 0.31493 0.32054 0.32367 0.33368 0.34273 0.34569 0.35836 0.36327 0.38221 0.40094 0.43856 0.44190 0.44967 0.46896 0.48006 0.49773 0.51207 0.52107 0.53151 0.61380 RFO step: Lambda=-1.01037108D-07. 1 2 3 0.00118567 0.00000106 0.00000000 0.00000066 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 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 3.48772 2.62080 2.79474 1.93325 2.58082 2.57209 2.64310 1.92866 1.92961 2.53778 2.57273 2.73763 2.86704 2.08673 2.09091 2.66258 2.56353 2.07802 2.06440 2.07007 2.07454 2.14364 2.03911 2.03861 2.05005 2.06858 2.03663 2.02940 2.02506 2.08562 2.07503 2.12242 1.95383 1.85233 1.91045 1.92708 1.92303 1.89509 2.11016 2.18185 1.99041 2.05157 2.04665 2.18497 2.16866 2.01579 2.09873 2.19000 2.04787 2.04522 2.12401 2.12149 2.03760 -0.02407 3.13359 -2.78282 0.37483 -1.85260 0.25104 2.29307 0.90625 3.00990 -1.23126 3.11168 -0.04643 -0.02744 3.12937 0.67391 -2.51232 -3.04646 0.05049 3.13423 -0.00778 0.05470 -3.10209 0.02762 -3.07393 -3.09755 0.08408 -2.11646 1.02985 2.10713 -1.02974 0.01387 -3.12301 -0.01539 3.12662 3.08426 -0.05692 -3.12555 0.00206 0.01112 3.13873 -0.00003 -0.00003 0.00011 0.00004 0.00005 -0.00001 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00005 -0.00003 -0.00001 -0.00001 0.00002 0.00004 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00002 0.00001 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00009 0.00004 0.00014 -0.00005 -0.00001 0.00001 0.00000 0.00002 0.00004 0.00000 -0.00002 -0.00006 0.00005 -0.00005 -0.00001 0.00006 0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00010 0.00032 -0.00038 0.00001 -0.00001 -0.00010 -0.00002 0.00004 -0.00011 0.00011 0.00000 -0.00017 0.00010 -0.00007 0.00016 0.00009 -0.00010 0.00014 -0.00018 0.00004 0.00002 0.00003 -0.00006 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00009 0.00006 -0.00015 -0.00052 -0.00054 0.00000 -0.00002 -0.00006 0.00010 0.00000 -0.00045 -0.00029 -0.00039 0.00012 0.00013 0.00001 0.00029 -0.00020 -0.00016 -0.00044 -0.00040 -0.00018 -0.00005 -0.00005 -0.00034 -0.00017 -0.00020 -0.00019 -0.00022 0.00062 0.00055 0.00050 0.00043 0.00047 0.00040 0.00026 0.00014 0.00030 0.00018 -0.00016 -0.00016 -0.00009 -0.00009 -0.00011 -0.00002 0.00030 0.00011 0.00009 -0.00002 0.00005 0.00004 0.00005 0.00004 -0.00002 -0.00012 -0.00012 -0.00002 -0.00005 0.00003 0.00005 0.00002 0.00000 0.00000 0.00004 -0.00006 -0.00038 -0.00018 -0.00011 0.00010 -0.00008 -0.00016 -0.00007 0.00005 -0.00006 0.00000 -0.00019 -0.00027 -0.00014 0.00023 0.00006 0.00031 -0.00002 -0.00006 0.00007 -0.00006 0.00010 -0.00005 0.00001 0.00004 -0.00005 0.00014 -0.00009 -0.00005 0.00001 -0.00008 0.00007 -0.00135 -0.00073 0.00054 0.00115 0.00191 0.00191 0.00206 -0.00001 -0.00001 0.00014 0.00015 -0.00049 0.00033 0.00020 0.00006 -0.00004 -0.00023 -0.00033 0.00043 -0.00025 0.00003 0.00016 -0.00043 -0.00034 0.00020 0.00029 0.00015 0.00003 0.00046 0.00034 -0.00011 -0.00023 -0.00048 0.00019 -0.00058 0.00010 -0.00012 -0.00020 0.00001 -0.00007 -0.00020 0.00002 0.00044 0.00006 0.00008 -0.00001 0.00005 0.00006 0.00009 0.00004 -0.00004 -0.00018 -0.00006 -0.00007 -0.00005 0.00009 0.00005 0.00001 -0.00001 0.00003 0.00006 -0.00015 -0.00006 -0.00056 -0.00011 0.00010 -0.00018 -0.00019 -0.00003 -0.00006 0.00005 0.00001 -0.00036 -0.00017 -0.00021 0.00039 0.00014 0.00021 0.00012 -0.00023 0.00011 -0.00003 0.00014 -0.00010 -0.00003 0.00007 -0.00004 0.00012 -0.00009 -0.00003 0.00010 -0.00003 -0.00007 -0.00188 -0.00127 0.00054 0.00114 0.00186 0.00201 0.00206 -0.00046 -0.00030 -0.00025 0.00027 -0.00035 0.00034 0.00049 -0.00014 -0.00020 -0.00067 -0.00073 0.00025 -0.00031 -0.00002 -0.00018 -0.00060 -0.00054 0.00001 0.00007 0.00077 0.00058 0.00096 0.00077 0.00036 0.00017 -0.00022 0.00033 -0.00027 0.00028 -0.00029 -0.00036 -0.00009 -0.00016 3.48752 2.62082 2.79519 1.93331 2.58090 2.57208 2.64315 1.92872 1.92970 2.53782 2.57269 2.73745 2.86698 2.08666 2.09086 2.66266 2.56357 2.07803 2.06438 2.07010 2.07461 2.14348 2.03905 2.03805 2.04994 2.06868 2.03645 2.02922 2.02503 2.08556 2.07508 2.12242 1.95347 1.85216 1.91024 1.92747 1.92318 1.89530 2.11028 2.18161 1.99052 2.05154 2.04678 2.18486 2.16863 2.01586 2.09869 2.19012 2.04778 2.04519 2.12411 2.12146 2.03753 -0.02594 3.13231 -2.78228 0.37598 -1.85075 0.25305 2.29513 0.90579 3.00959 -1.23151 3.11195 -0.04678 -0.02710 3.12987 0.67377 -2.51252 -3.04713 0.04975 3.13448 -0.00808 0.05468 -3.10226 0.02702 -3.07447 -3.09754 0.08415 -2.11569 1.03043 2.10810 -1.02897 0.01423 -3.12284 -0.01561 3.12695 3.08399 -0.05664 -3.12583 0.00170 0.01104 3.13857 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000022 0.003538 0.001186 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.966969e-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 1 2 2 2 3 3 4 4 4 5 5 6 7 7 7 8 10 10 11 12 12 9 6 7 13 6 11 8 17 18 9 11 8 10 14 15 9 12 16 19 20 21 1.8456 1.3869 1.4789 1.023 1.3657 1.3611 1.3987 1.0206 1.0211 1.3429 1.3614 1.4487 1.5172 1.1042 1.1065 1.409 1.3566 1.0996 1.0924 1.0954 1.0978 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 6 8 8 17 9 2 2 3 2 2 2 10 10 14 4 4 6 1 1 5 7 7 12 3 3 5 10 10 20 2 2 2 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 13 13 11 17 18 18 11 3 8 8 10 14 15 14 15 15 6 9 9 5 8 8 12 16 16 5 19 19 20 21 21 122.8212 116.8326 116.8039 117.4591 118.5209 116.69 116.2763 116.0274 119.4972 118.8906 121.6056 111.9464 106.1306 109.4607 110.4133 110.1817 108.5805 120.9031 125.0106 114.0423 117.5465 117.2642 125.1893 124.255 115.4961 120.2483 125.4778 117.3343 117.1824 121.6968 121.5526 116.7461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 13 13 6 6 6 13 13 13 11 11 6 6 17 17 18 18 11 11 9 9 2 2 3 3 2 2 14 14 15 15 4 4 6 6 7 7 16 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 6 6 6 6 7 7 7 7 7 7 6 6 11 11 8 8 8 8 9 9 11 11 8 8 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 3 8 3 8 10 14 15 10 14 15 2 8 5 19 6 9 6 9 1 8 3 19 4 9 4 9 12 16 12 16 12 16 1 5 1 5 20 21 20 -1.3789 179.5414 -159.4439 21.4765 -106.1464 14.3835 131.3831 51.9245 172.4543 -70.546 178.2862 -2.66 -1.572 179.2999 38.6124 -143.9455 -174.5494 2.8927 179.5782 -0.4457 3.1342 -177.7364 1.5827 -176.1233 -177.4768 4.8172 -121.2641 59.006 120.7299 -58.9999 0.7947 -178.9351 -0.8817 179.1422 176.7151 -3.2611 -179.0805 0.118 0.6372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 175.55469999999997 AuxInfo=1/0/N:12,10,7,11,8,9,6,1,4,2,5,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,11.2,12.2/rA:21ClNN2NN2C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s2s3;s2;s4s6;s1s5s8;s7;s3s5;s10;s2;s7;s7;s10;s4;s4;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.133822 0.000000 4.478888 2.380779 0.000000 3.067616 2.838940 3.752974 0.000000 2.639727 4.178193 2.424735 3.777476 0.000000 4.007024 1.372288 1.388403 2.480672 2.807689 0.000000 6.488472 1.481803 2.862817 4.308798 5.129454 2.508135 0.000000 2.685293 2.449590 2.453147 1.441681 2.438220 1.444608 3.829331 0.000000 1.722299 3.683664 2.756748 2.524157 1.357838 2.415221 4.922583 1.400226 0.000000 7.145497 2.468878 3.661111 4.936726 5.836769 3.362653 1.505700 4.564227 5.634804 0.000000 3.896298 3.602606 1.355319 4.185710 1.369111 2.350938 4.217965 2.745203 2.311392 4.935333 0.000000 8.429669 3.622770 4.946239 6.058532 7.163881 4.655280 2.494233 5.831791 6.948995 1.330178 6.228327 0.000000 5.207974 1.024121 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-0.02305 -0.02394 -0.09221 0.00085 -0.00263 -0.00723 0.02959 -0.04851 0.03224 -0.00463 -0.02511 0.04477 -0.08880 -0.09170 0.04136 -0.05254 0.03021 0.01343 0.00190 0.01698 -0.00638 -0.02892 0.11970 0.02829 -0.02714 -0.06651 -0.02317 -0.08271 0.06133 0.01535 -0.01688 0.02500 -0.03437 -0.02024 0.01593 -0.04422 0.05965 -0.03605 0.03924 -0.02893 -0.05933 -0.00953 0.08373 0.06230 -0.05168 0.02172 0.00734 0.01595 0.00954 -0.01980 -0.00728 -0.00682 -0.00572 -0.01244 -0.05068 -0.10334 0.19968 0.11190 -0.12924 0.02332 -0.08569 -0.14174 -0.06499 0.41812 -0.28979 -0.17667 -0.13832 -0.07888 0.12745 -1.34435 0.18922 0.08421 0.09418 -0.32404 0.02186 -0.06872 -0.00066 0.00008 0.00052 0.00523 0.01116 0.02363 -0.00156 0.00125 0.00058 0.00202 -0.00644 -0.00195 0.00365 0.00007 -0.00046 0.00101 0.00000 -0.00034 0.00005 0.00006 -0.00015 0.00001 -0.00005 -0.00003 0.00039 0.00159 -0.00053 0.00130 0.00014 -0.00004 -0.00004 -0.00001 0.00070 -0.00117 -0.00091 -0.00210 0.00200 0.00628 0.00754 -0.02336 0.00544 0.02705 -0.05741 -0.02415 0.00930 0.00266 0.00227 -0.00692 -0.00281 0.06882 0.00043 -0.03795 0.00162 -0.00330 -0.06904 -0.13699 -0.05040 0.00193 0.00452 0.00057 -0.00872 -0.01249 0.01845 -0.01267 -0.00019 -0.01330 0.01719 -0.00719 0.03606 -0.04241 -0.14514 0.19730 -0.64345 0.27581 0.01275 -0.17111 -0.08203 -0.50148 0.18458 -0.33331 -0.35497 0.56119 -1.22311 -1.08732 0.53617 -0.41863 0.38905 0.06670 0.17371 0.33583 -0.09096 -0.30693 1.12401 0.28559 -0.26389 -1.02526 -0.35185 -0.90740 0.45908 0.05596 -0.30729 0.09527 -0.29321 -0.89951 -0.89456 -0.92420 -0.88919 -1.28299 -0.06684 1.47713 -0.02395 -0.19673 1.21446 0.60628 -0.17713 0.36620 0.14358 0.07424 -0.15385 0.25207 0.03928 0.09319 0.11353 -0.05047 0.17362 -0.07686 -0.68087 -0.56523 0.54821 -0.04175 0.20242 0.57216 0.21959 -0.76539 0.45865 0.45880 0.19413 -0.13223 -0.26554 3.15637 -0.27545 -1.23997 -0.59825 1.47862 -0.14482 0.40475 0.00577 -0.00643 0.00399 -0.00918 -0.02436 -0.04154 0.00702 0.00962 -0.04638 -0.00272 0.07224 0.01514 -0.01982 -0.00029 -0.00277 -0.00199 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74383 1.22403 0.97452 1.00976 1.09247 0.90506 1.79013 1.79713 1.80148 0.22779 0.22726 0.22753 0.76889 0.85738 0.90607 0.66991 0.80387 0.94572 1.15913 0.83116 0.82182 0.73055 0.96008 0.99972 1.15350 0.10465 0.15386 0.42974 1.15970 0.83039 0.88233 0.73116 1.07073 0.98464 0.88775 0.17167 0.07921 0.26958 1.15934 0.83101 0.83945 0.78778 1.19679 0.91194 0.97146 0.52030 0.18214 0.20312 1.15974 0.83035 0.88643 0.72675 1.08922 0.93759 0.90857 0.19664 -0.05356 0.29415 1.17443 0.81410 0.77759 0.26978 0.87744 0.88259 0.78161 0.03576 0.01291 0.15927 1.17430 0.81426 0.73330 0.67279 0.80886 0.92023 0.91574 0.08595 0.19152 0.12514 1.17426 0.81411 0.74803 0.32536 0.89914 0.83089 0.86961 -0.01269 0.04044 0.21896 1.17436 0.81401 0.75880 0.58604 0.85603 0.88760 0.83754 0.09045 0.04083 0.23677 1.17448 0.81417 0.76590 0.41812 0.93744 0.74860 0.90272 -0.00860 0.22149 0.05103 1.17448 0.81425 0.78424 0.48038 0.83433 0.95491 0.76166 0.20591 0.14099 0.20328 1.17440 0.81427 0.75455 0.57464 0.94176 0.75668 0.94062 0.11297 0.27548 0.25042 0.48400 0.18251 0.49683 0.23740 0.50915 0.27089 0.51571 0.23768 0.49889 0.20027 0.49874 0.20330 0.51034 0.24428 0.51879 0.25782 0.51962 0.25668 2.6214 2.7379 -1.2639 3.9956 -81.0262 -73.8144 -75.6639 -4.0905 1.7968 -0.0524 -4.1914 3.0204 1.1710 -4.0905 1.7968 -0.0524 103.6552 -25.9553 -31.8528 -7.8192 6.4996 -29.1346 21.5122 -5.9652 -9.3952 1.2860 -3123.8265 -623.2952 -229.4726 128.4012 166.3250 133.9139 11.3525 152.0887 17.6182 -665.3219 -542.4881 -145.7781 19.2845 44.6584 45.7548 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.55469999999997 AuxInfo=1/0/N:12,10,7,11,8,9,6,1,4,2,5,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,11.2,12.2/rA:21ClNN2NN2C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s2s3;s2;s4s6;s1s5s8;s7;s3s5;s10;s2;s7;s7;s10;s4;s4;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.227259 0.000000 4.588600 2.377764 0.000000 3.096789 2.837312 3.727273 0.000000 2.739035 4.169326 2.420127 3.734092 0.000000 4.107043 1.386866 1.365712 2.477154 2.783094 0.000000 6.588644 1.478915 2.861579 4.314258 5.121779 2.516747 0.000000 2.788192 2.442026 2.457155 1.398670 2.443261 1.448691 3.827390 0.000000 1.845622 3.674082 2.743167 2.490536 1.342938 2.397313 4.912919 1.408975 0.000000 7.344131 2.483179 3.773178 5.069328 5.935776 3.475295 1.517174 4.682565 5.736041 0.000000 3.997979 3.604475 1.361091 4.151562 1.361430 2.330672 4.221913 2.753252 2.293797 5.052445 0.000000 8.545388 3.572668 5.104988 6.049258 7.274667 4.730750 2.541461 5.865124 7.003921 1.356559 6.401522 0.000000 5.268342 1.023032 3.261034 2.487678 4.714133 2.061759 2.144365 2.604298 3.969099 2.741457 4.373007 3.597793 0.000000 6.621522 2.077016 2.343584 4.779113 4.752715 2.554788 1.104250 3.992243 4.829521 2.165610 3.650872 3.259012 2.988077 0.000000 7.256907 2.121742 3.717617 4.769262 5.933462 3.287922 1.106462 4.479932 5.647294 2.164340 5.062454 2.663804 2.572641 1.795063 0.000000 7.044780 2.816503 3.596152 5.102477 5.566420 3.449755 2.224253 4.582683 5.463050 1.099640 4.718452 2.133629 3.085690 2.577185 3.122893 0.000000 4.001835 2.667745 4.065586 1.020603 4.484083 2.743042 4.062110 2.088325 3.326971 4.911700 4.710100 5.747890 2.183286 4.657896 4.290939 5.159926 0.000000 2.605300 3.853228 4.522234 1.021107 4.016610 3.376718 5.330748 2.069281 2.677120 6.033063 4.712168 6.995304 3.461849 5.771977 5.783639 5.997382 1.734072 0.000000 4.837702 4.474589 2.100355 5.243396 2.098986 3.312804 4.832126 3.845274 3.278028 5.596913 1.092432 6.927839 5.318150 4.066676 5.661834 5.213677 5.781407 5.788016 0.000000 9.201884 4.474484 5.881247 6.785435 7.963617 5.548378 3.541312 6.624620 7.712366 2.145182 7.111829 1.095433 4.414811 4.179434 3.756873 2.486154 6.555476 7.681251 7.597006 0.000000 9.033670 3.884142 5.613591 6.358301 7.835948 5.166720 2.803155 6.285271 7.505782 2.145691 6.959690 1.097800 3.874399 3.568727 2.464013 3.119270 5.890718 7.318671 7.505979 1.867495 0.000000 1.8762510 0.3866251 0.3355696 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= 140 140 140 141 141 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22433 LenC2= 4084 LenP2D= 13936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.98D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -950.247045234024 -950.252596466806 -0.005551232782 -950.410174253692 -0.157577786886 -950.424829454498 -0.014655200806 -950.441352033255 -0.016522578756 -950.443554714886 -0.002202681631 -950.443669387450 -0.000114672564 -950.443688854978 -0.000019467529 -950.443696205843 -0.000007350865 -950.443795377221 -0.000099171378 -950.443795416049 -0.000000038828 -950.443795441798 -0.000000025749 -950.443795595838 -0.000000154039 -950.443795601340 -0.000000005503 -950.443795601679 -0.000000000339 -950.443795601694 -0.000000000015 -950.443795601693 0.000000000001 -950.443795602 17 9.471167284367e+02 -3.727154904914e+03 1.083633836479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03132264e+00 1.07716959e+00 -4.97263121e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.038733042 0.025471095 0.006569188 0.004037832 -0.008592150 0.004687734 0.006300288 0.001010192 -0.002742035 -0.001200018 -0.003699621 0.000007585 -0.000738529 -0.006391652 0.000967399 -0.007977029 -0.007215656 -0.000874139 -0.006240779 -0.008308693 -0.012334482 0.013313338 -0.001473422 -0.001854243 0.031842970 -0.030026650 -0.002386177 -0.018214555 -0.001827810 -0.003447156 -0.001496972 0.006896920 -0.000265939 0.024786559 0.004498087 0.005847149 -0.006984069 0.000691463 0.000396338 -0.005050299 0.012228016 0.001222453 0.000561812 -0.000926465 0.006433438 -0.000101544 -0.000402995 0.004543166 -0.000337888 0.004660404 -0.010174361 0.001829066 0.006799024 0.007083232 0.000441980 0.006521998 -0.001278350 0.002984297 0.001120078 0.010793329 0.000976582 -0.001032160 -0.013194129 0.038733042 0.010402906 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -950.459723710310 -950.459742018305 -0.000018307995 -950.459741343119 0.000000675186 -950.459742221796 -0.000000878677 -950.459742257528 -0.000000035732 -950.459742265066 -0.000000007538 -950.459742265863 -0.000000000797 -950.459742265910 -0.000000000047 -950.459742265900 0.000000000010 -950.459742265925 -0.000000000025 -950.459742266 10 9.468608336514e+02 -3.714636502169e+03 1.077469755826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 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 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 -100.706002 -14.039214 -14.032078 -14.009822 -14.006862 -9.997653 -9.995490 -9.977395 -9.964713 -9.943902 -9.919055 -9.907830 -9.184873 -7.010258 -6.997096 -6.996896 -0.929589 -0.880295 -0.860043 -0.816538 -0.765428 -0.726234 -0.696765 -0.638247 -0.608019 -0.573677 -0.533502 -0.515306 -0.499486 -0.480274 -0.461208 -0.440122 -0.414729 -0.409585 -0.403024 -0.393239 -0.373664 -0.344300 -0.336710 -0.318408 -0.313819 -0.277549 -0.273234 -0.258249 -0.246780 -0.233802 -0.211320 -0.187662 -0.059547 -0.053900 -0.038287 -0.022204 0.030603 0.077559 0.085518 0.102401 0.105404 0.112200 0.115571 0.135337 0.146490 0.154883 0.159149 0.174461 0.188233 0.201274 0.213207 0.222932 0.247818 0.253240 0.264085 0.268560 0.277454 0.288974 0.294373 0.301168 0.312562 0.322413 0.329808 0.340685 0.355194 0.375275 0.386495 0.391275 0.405186 0.412003 0.423463 0.425313 0.452799 0.466658 0.494570 0.495201 0.530959 0.543902 0.551358 0.556975 0.574212 0.600356 0.622955 0.654980 0.661697 0.682938 0.694889 0.711421 0.725370 0.737311 0.763392 0.772755 0.812457 0.836825 0.857480 0.881140 0.899724 0.922401 0.935437 0.983125 1.030695 1.044545 1.097928 1.105231 1.116918 1.121368 1.167581 1.181150 1.252012 1.306087 1.381977 1.412124 1.456705 1.532829 5.875137 5.909666 5.913061 8.812782 22.303439 22.386271 22.469803 22.548674 22.582561 22.666929 22.671515 31.463761 31.479828 31.510432 31.550370 217.713968 137.016880 22.046155 22.047282 22.045480 22.045604 15.956356 15.956171 15.955386 15.956177 15.958069 15.957110 15.957056 21.398278 20.479725 20.497514 20.497301 1.796314 1.905438 1.929149 2.141513 2.740918 1.651575 1.899142 1.652534 1.739387 1.871602 1.369799 1.310877 1.565164 1.695029 1.425677 1.495414 1.209840 1.468200 1.254952 1.211077 1.898699 1.314712 1.321804 1.409426 1.351897 2.373313 2.043760 1.802612 1.405936 1.752535 1.928802 1.722773 1.865466 1.725711 1.556704 2.774116 1.449735 2.027176 1.472293 1.206931 1.375425 1.225869 1.223306 1.337465 1.627992 1.473183 1.450862 1.741548 1.750419 1.400957 0.812810 1.463319 1.312293 1.374884 1.487603 1.427411 2.076901 1.475074 1.482310 1.584539 1.260608 1.569423 1.689343 1.623422 1.853777 1.706496 2.169502 1.892158 2.554096 2.222118 2.600799 1.994527 1.814218 2.207182 2.730503 2.316522 2.131834 2.416489 2.791845 2.948664 2.749465 2.378425 2.627965 2.510265 2.415938 2.396840 2.676403 2.566779 2.447989 2.719971 2.663126 2.624747 2.856266 2.756203 2.770240 2.837986 2.839737 2.726928 2.611039 2.883323 2.811673 2.810127 2.761912 3.513222 2.765522 2.678672 2.691649 2.790777 2.877408 3.042522 3.744507 3.655459 3.741999 4.037365 16.518313 16.578149 16.516416 34.860239 57.408772 57.398312 57.398270 57.402235 57.396715 57.389984 57.393191 80.072157 80.070678 80.071142 80.070821 561.928352 9.468608336514D+02 PT1475.900S 2018-02-15T04:45:45.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl N N N N C C C C C C C H H H H H H H H H 0.027167 -0.344201 -0.067180 -0.603325 0.024130 0.214509 -0.442087 0.091881 -0.282429 -0.025349 -0.354422 -0.595800 0.333491 0.265771 0.219961 0.246603 0.300844 0.297960 0.245379 0.223389 0.223709 0.00000 -9.99765 -9.99549 -9.97740 -9.96471 -9.94390 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1.53283 5.87514 5.90967 5.91306 8.81278 22.30344 22.38627 22.46980 22.54867 22.58256 22.66693 22.67152 31.46376 31.47983 31.51043 31.55037 217.71397 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 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 -100.70600 -14.03921 -14.03208 -14.00982 -14.00686 -9.99765 -9.99549 -9.97740 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22400 0.97481 1.01014 1.09007 0.91846 1.78994 1.79580 1.80151 0.22846 0.22783 0.22793 0.75800 0.83433 0.90175 0.73576 0.82409 0.96691 1.15914 0.83117 0.81948 0.73671 0.95358 0.97626 1.17940 0.11006 0.15729 0.46377 1.15969 0.83040 0.88224 0.72746 1.06703 0.99428 0.88839 0.16674 0.07013 0.28051 1.15910 0.83132 0.81694 0.76751 1.08382 0.95607 1.09771 0.34454 0.20988 0.38674 1.15971 0.83038 0.88661 0.72042 1.08585 0.94823 0.91051 0.19861 -0.07676 0.28886 1.17435 0.81419 0.77342 0.23778 0.86403 0.89013 0.81162 0.02120 0.02627 0.18264 1.17428 0.81424 0.73397 0.67640 0.82128 0.91594 0.91479 0.07604 0.18314 0.13018 1.17429 0.81411 0.75735 0.28952 0.90711 0.83592 0.85660 -0.08863 0.00677 0.17282 1.17436 0.81415 0.74363 0.60966 0.81043 0.86910 0.86672 0.09193 0.05725 0.23933 1.17451 0.81419 0.76417 0.44046 0.90612 0.75389 0.90748 0.00129 0.21049 0.07386 1.17441 0.81430 0.77954 0.47092 0.82899 0.95796 0.78539 0.20053 0.14737 0.21105 1.17447 0.81431 0.75608 0.58960 0.91677 0.75645 0.93196 0.12599 0.27024 0.23719 0.49449 0.20437 0.50297 0.22739 0.51307 0.26778 0.51324 0.24209 0.49416 0.20268 0.48682 0.19482 0.51488 0.23749 0.51217 0.26570 0.51223 0.27190 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl N N N N C C C C C C C H H H H H H H H H -0.053649 -0.386851 -0.066862 -0.653610 0.047570 0.204373 -0.440266 0.274117 -0.276565 -0.046458 -0.370475 -0.573059 0.301131 0.269647 0.219147 0.244668 0.303155 0.318353 0.247637 0.222133 0.215863 0.00000 1.52669853e+00 1.26334841e+00 -8.27790481e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8805 3.2111 -2.1040 5.4586 -84.6863 -71.9151 -77.4285 -0.5976 2.7865 -3.6624 -6.6763 6.0948 0.5815 -0.5976 2.7865 -3.6624 116.0316 -20.3538 -42.1811 -0.2021 5.5158 -27.8027 28.3284 -9.4225 -22.2874 -1.8876 -3288.4236 -624.4515 -238.8933 176.8184 226.6318 144.5569 -30.0416 190.6352 1.5437 -683.1456 -567.0028 -157.0963 6.4383 57.9476 51.4070 0 -950.4597423 3.488E-9 4.681E-5 -4.9636847,4.5313702,0.4323145,-0.4442754,2.0716811,-2.7228715 C01 [X(C7H9Cl1N4)] 1.5266985 1.2633484 -0.8277905 @ 0.000021068 -0.000022851 0.000005000 -0.000142360 -0.000006997 -0.000046335 -0.000002327 -0.000085494 -0.000013135 0.000038041 -0.000013591 0.000026522 -0.000008640 -0.000039330 0.000022107 -0.000000581 0.000108716 0.000051055 0.000190602 -0.000117520 -0.000004138 0.000057826 -0.000076513 -0.000013338 -0.000052110 0.000066216 -0.000026991 -0.000078732 0.000008869 -0.000030234 -0.000006573 0.000058792 -0.000015945 0.000032326 0.000014411 0.000025577 0.000009546 0.000033808 0.000030032 -0.000042729 0.000023235 0.000005729 -0.000008563 0.000011842 0.000013882 0.000005176 -0.000004249 0.000012440 0.000005035 0.000028513 -0.000020284 -0.000022193 0.000014522 -0.000021461 0.000003926 0.000005708 0.000007216 0.000001251 -0.000000227 0.000008106 0.000000013 -0.000007858 -0.000015803 175.55469999999997 AuxInfo=1/0/N:12,10,7,11,8,9,6,1,4,2,5,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,11.2,12.2/rA:21ClNN2NN2C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s2s3;s2;s4s6;s1s5s8;s7;s3s5;s10;s2;s7;s7;s10;s4;s4;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000253370 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H9ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.55469999999997 0 1 AuxInfo=1/0/N:12,10,7,11,8,9,6,1,4,2,5,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,11.2,12.2/rA:21ClNN2NN2C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s2s3;s2;s4s6;s1s5s8;s7;s3s5;s10;s2;s7;s7;s10;s4;s4;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1798.inp" -scrdir="/scratch/" chk=000253370-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000253370 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000052 0.012457 0.004738 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.338940e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 739.8461590369 146 336 146 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.55469999999997 AuxInfo=1/0/N:12,10,7,11,8,9,6,1,4,2,5,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,11.2,12.2/rA:21ClNN2NN2C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s2s3;s2;s4s6;s1s5s8;s7;s3s5;s10;s2;s7;s7;s10;s4;s4;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.227259 0.000000 4.588601 2.377765 0.000000 3.096790 2.837312 3.727273 0.000000 2.739035 4.169327 2.420126 3.734091 0.000000 4.107044 1.386867 1.365712 2.477154 2.783093 0.000000 6.588645 1.478915 2.861580 4.314257 5.121779 2.516747 0.000000 2.788193 2.442026 2.457155 1.398670 2.443261 1.448691 3.827390 0.000000 1.845623 3.674082 2.743166 2.490537 1.342937 2.397312 4.912918 1.408975 0.000000 7.344131 2.483179 3.773179 5.069327 5.935776 3.475295 1.517173 4.682564 5.736040 0.000000 3.997978 3.604475 1.361091 4.151562 1.361430 2.330672 4.221913 2.753252 2.293796 5.052445 0.000000 8.545388 3.572668 5.104989 6.049258 7.274667 4.730750 2.541461 5.865124 7.003921 1.356559 6.401522 0.000000 5.268342 1.023031 3.261034 2.487678 4.714133 2.061759 2.144364 2.604298 3.969099 2.741456 4.373006 3.597792 0.000000 6.621522 2.077016 2.343585 4.779112 4.752714 2.554788 1.104250 3.992242 4.829520 2.165610 3.650872 3.259012 2.988076 0.000000 7.256907 2.121742 3.717617 4.769262 5.933462 3.287922 1.106462 4.479932 5.647294 2.164340 5.062455 2.663805 2.572642 1.795063 0.000000 7.044780 2.816504 3.596153 5.102477 5.566420 3.449756 2.224254 4.582683 5.463050 1.099641 4.718452 2.133629 3.085690 2.577185 3.122893 0.000000 4.001836 2.667745 4.065586 1.020603 4.484083 2.743042 4.062110 2.088325 3.326971 4.911700 4.710100 5.747890 2.183287 4.657896 4.290939 5.159925 0.000000 2.605300 3.853229 4.522235 1.021108 4.016609 3.376719 5.330749 2.069281 2.677120 6.033063 4.712168 6.995304 3.461850 5.771977 5.783640 5.997382 1.734072 0.000000 4.837703 4.474590 2.100355 5.243396 2.098987 3.312803 4.832127 3.845274 3.278028 5.596913 1.092433 6.927839 5.318150 4.066675 5.661834 5.213677 5.781407 5.788017 0.000000 9.201884 4.474484 5.881248 6.785434 7.963618 5.548378 3.541311 6.624620 7.712365 2.145182 7.111829 1.095432 4.414811 4.179434 3.756873 2.486154 6.555476 7.681251 7.597006 0.000000 9.033671 3.884142 5.613591 6.358301 7.835948 5.166720 2.803154 6.285271 7.505781 2.145691 6.959689 1.097800 3.874399 3.568727 2.464014 3.119271 5.890718 7.318672 7.505979 1.867495 0.000000 C7H9ClN4 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 0 175.55469999999997 AuxInfo=1/0/N:12,10,7,11,8,9,6,1,4,2,5,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,11.2,12.2/rA:21ClNN2NN2C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s2s3;s2;s4s6;s1s5s8;s7;s3s5;s10;s2;s7;s7;s10;s4;s4;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8762509 0.3866251 0.3355696 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= 4465 NPrTT= 22433 LenC2= 4084 LenP2D= 13936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.98D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -950.280153312558 -950.253363222838 0.026790089720 -950.413862432192 -0.160499209354 -950.439627657329 -0.025765225137 -950.454929670937 -0.015302013609 -950.459233033585 -0.004303362648 -950.459593771268 -0.000360737683 -950.459611521094 -0.000017749826 -950.459626485213 -0.000014964120 -950.459721899821 -0.000095414608 -950.459721940010 -0.000000040189 -950.459722007719 -0.000000067709 -950.459722116775 -0.000000109056 -950.459722128989 -0.000000012214 -950.459722129860 -0.000000000872 -950.459722129973 -0.000000000113 -950.459722129985 -0.000000000011 -950.459722129954 0.000000000031 -950.459722130 18 9.468609083911e+02 -3.714636781824e+03 1.077469992265e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177111. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.13D-15 1.52D-09 XBig12= 3.87D+02 9.61D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.13D-15 1.52D-09 XBig12= 1.17D+02 2.17D+00. 63 vectors produced by pass 2 Test12= 7.13D-15 1.52D-09 XBig12= 8.90D-01 2.25D-01. 63 vectors produced by pass 3 Test12= 7.13D-15 1.52D-09 XBig12= 1.32D-03 4.62D-03. 43 vectors produced by pass 4 Test12= 7.13D-15 1.52D-09 XBig12= 2.39D-07 5.24D-05. 7 vectors produced by pass 5 Test12= 7.13D-15 1.52D-09 XBig12= 2.27D-11 4.62D-07. 2 vectors produced by pass 6 Test12= 7.13D-15 1.52D-09 XBig12= 2.36D-15 5.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 304 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.217 9.179 117.219 7.009 2.677 61.953 324.063 30.045 258.329 27.881 9.733 96.062 (Enter /mnt/data/applications/G09/g09/l716.exe) PT707.100S 2018-02-15T04:48:51.000+01:00 -100.70600 -14.03921 -14.03208 -14.00981 -14.00685 -9.99765 -9.99548 -9.97739 -9.96470 -9.94391 -9.91906 -9.90784 -9.18487 -7.01026 -6.99709 -6.99689 -0.92958 -0.88029 -0.86004 -0.81653 -0.76542 -0.72624 -0.69676 -0.63825 -0.60801 -0.57367 -0.53350 -0.51531 -0.49948 -0.48027 -0.46121 -0.44012 -0.41473 -0.40958 -0.40303 -0.39324 -0.37366 -0.34430 -0.33671 -0.31841 -0.31382 -0.27755 -0.27323 -0.25824 -0.24678 -0.23380 -0.21131 -0.18766 -0.05954 -0.05390 -0.03829 -0.02220 0.03060 0.07756 0.08551 0.10240 0.10539 0.11220 0.11559 0.13533 0.14650 0.15489 0.15917 0.17448 0.18822 0.20128 0.21318 0.22294 0.24786 0.25321 0.26409 0.26855 0.27746 0.28898 0.29437 0.30116 0.31253 0.32239 0.32980 0.34071 0.35521 0.37527 0.38649 0.39128 0.40518 0.41203 0.42347 0.42532 0.45283 0.46665 0.49459 0.49521 0.53094 0.54386 0.55135 0.55697 0.57420 0.60036 0.62296 0.65499 0.66169 0.68289 0.69487 0.71143 0.72534 0.73733 0.76340 0.77277 0.81246 0.83684 0.85749 0.88115 0.89973 0.92239 0.93545 0.98312 1.03069 1.04454 1.09792 1.10522 1.11692 1.12137 1.16758 1.18114 1.25201 1.30610 1.38201 1.41212 1.45669 1.53287 5.87514 5.90967 5.91307 8.81280 22.30344 22.38626 22.46981 22.54868 22.58255 22.66693 22.67151 31.46376 31.47983 31.51044 31.55038 217.71397 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl N N N N C C C C C C C H H H H H H H H H -0.053553 -0.386720 -0.066848 -0.653607 0.047564 0.204273 -0.440274 0.274050 -0.276689 -0.046573 -0.370439 -0.572973 0.301114 0.269652 0.219181 0.244693 0.303154 0.318359 0.247656 0.222121 0.215859 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N N N N C C C C C C C -0.053553 -0.085606 -0.066848 -0.032094 0.047564 0.204273 0.048559 0.274050 -0.276689 0.198120 -0.122782 -0.134994 0.00000 -1.43895707e+00 -1.52288286e+00 -4.72275176e-01 1.81217412e+02 9.17919193e+00 1.17219475e+02 7.00943867e+00 2.67700644e+00 6.19531124e+01 -8.4276 -0.0023 -0.0013 -0.0010 3.1545 6.4063 24.7493 50.2716 87.6351 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 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 24.7394 50.2398 87.6120 124.7902 182.4812 207.4005 240.2672 262.2818 286.0890 338.4755 355.8660 376.0322 434.3755 503.1554 538.6721 559.2035 586.1718 592.9133 610.4074 656.1231 682.1219 756.9402 783.7539 845.3053 897.2306 913.2369 953.0606 971.3295 1011.0379 1067.3792 1076.0403 1128.0759 1163.7836 1200.6309 1254.5874 1282.2672 1304.6514 1324.9944 1340.1265 1393.7997 1426.5662 1438.2439 1449.4360 1466.8908 1545.0820 1562.0397 1632.3503 1655.4645 2997.1205 3066.5392 3087.0380 3109.2065 3179.9727 3198.3438 3497.6186 3527.3761 3631.4449 3.8834 5.7029 3.0570 3.0376 3.9242 10.3334 5.6540 3.6972 2.6854 1.4225 6.1809 2.6223 2.4779 3.3391 3.3066 2.3549 2.6683 1.4271 2.6217 2.0651 3.4835 9.6659 7.3409 3.3012 1.4082 1.6780 1.3436 1.9023 1.1946 4.3330 2.0994 2.0678 3.8405 2.6980 1.3289 1.2263 4.0479 2.5345 1.4102 1.7783 1.2004 2.0595 1.9229 1.6760 3.7755 4.9300 1.2538 4.5420 1.0617 1.1001 1.0603 1.0952 1.0925 1.1141 1.0452 1.0762 1.1015 0.0014 0.0085 0.0138 0.0279 0.0770 0.2619 0.1923 0.1499 0.1295 0.0960 0.4612 0.2185 0.2755 0.4981 0.5653 0.4339 0.5402 0.2956 0.5755 0.5238 0.9550 3.2630 2.6568 1.3898 0.6679 0.8245 0.7190 1.0574 0.7194 2.9086 1.4322 1.5503 3.0647 2.2915 1.2324 1.1879 4.0595 2.6216 1.4922 2.0354 1.4393 2.5101 2.3801 2.1248 5.3104 7.0873 1.9684 7.3339 5.6190 6.0948 5.9532 6.2379 6.5091 6.7145 7.5335 7.8892 8.5582 1.1200 0.0893 0.5204 1.1709 0.7649 0.5645 1.8359 4.5955 5.7486 38.4955 14.8546 12.6632 7.5195 1.8505 29.3968 57.2510 40.2093 216.3727 74.0419 36.9175 4.6814 4.1178 25.2050 38.6408 15.3186 2.8711 79.2898 13.9098 22.5538 45.4521 138.1810 3.9918 9.1969 12.3987 37.5700 2.9559 20.2024 50.6665 15.5064 61.9147 26.1240 36.6195 92.8271 26.7548 572.2374 51.9187 127.1034 21.2088 56.4423 3.6765 12.4684 7.8429 12.9352 23.5607 32.2253 29.0042 32.2520 17 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.02 -0.03 -0.06 -0.01 0.08 0.15 0.06 0.05 0.01 -0.04 0.02 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