Gaussian 09 GINC-KIMIK2101 CBGUSER 000142866 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.9967699999999 0 1 AuxInfo=1/0/N:5,6,7,8,4,10,3,9,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,10.1/rA:16IN1C3CC3C3C3C3C3C2HHHHHH/rB:;;s3;s3;s3;s5;s6;s1s7s8;s2s4;s4;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29436.inp" -scrdir="/scratch/" chk=000142866.chk nprocshared=8 mem=21GB #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 000142866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 127 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 126.9004000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 4 5 6 10 11 12 7 13 8 14 9 15 9 16 2.0777 1.1603 1.4913 1.3948 1.3949 1.4742 1.0973 1.0973 1.3948 1.0869 1.395 1.0868 1.3949 1.087 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 3 10 10 11 3 3 7 3 3 8 5 5 9 6 6 9 1 1 7 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 10 11 12 11 12 12 7 13 13 8 14 14 9 15 15 9 16 16 7 8 8 119.9483 120.0453 120.0064 112.5736 109.8181 109.8364 109.5208 109.5409 105.2939 119.9977 120.7359 119.2663 120.0 120.7284 119.2715 120.0057 118.8047 121.1896 119.9895 118.81 121.2004 119.9792 120.0199 120.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 2 2 10 10 4 4 1 1 -1 -2 179.5867 estimate D2E/DX2|estimate D2E/DX2 180.0322 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 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 13 13 3 3 14 14 5 5 15 15 6 6 16 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 11 12 10 11 12 7 13 7 13 8 14 8 14 9 15 9 15 9 16 9 16 1 8 1 8 1 7 1 7 -89.938 147.7539 32.4092 89.9944 -32.3137 -147.6585 179.9335 0.0341 0.0012 -179.8983 -179.9312 -0.025 0.0011 179.9073 -0.0034 -179.9405 179.8975 -0.0395 -0.001 179.9459 -179.9086 0.0383 -179.8583 0.0034 0.0772 179.939 179.8605 -0.0012 -0.0851 -179.9468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 2556 NPrTT= 12933 LenC2= 2491 LenP2D= 9233. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 8.79D-04 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00880 0.01639 0.02137 0.02155 0.02155 0.02156 0.02156 0.02157 0.02158 0.02160 0.05215 0.07035 0.07742 0.08095 0.11344 0.15730 0.15976 0.16000 0.16000 0.16177 0.16258 0.20620 0.22000 0.22962 0.23820 0.25000 0.25012 0.33916 0.33991 0.34107 0.34943 0.35158 0.35161 0.35178 0.35483 0.42220 0.42593 0.46470 0.46485 0.47465 0.48129 1.14196 RFO step: Lambda= 0.00000000D+00. 1 2 0.00009991 0.00000001 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 4.06940 2.25459 2.89404 2.67447 2.67445 2.79411 2.09004 2.09005 2.67075 2.07166 2.67079 2.07166 2.66838 2.06653 2.66836 2.06654 2.10349 2.10358 2.07608 1.96822 1.92929 1.92926 1.88505 1.88500 1.86317 2.11015 2.09566 2.07737 2.11015 2.09567 2.07737 2.07981 2.09658 2.10679 2.07980 2.09657 2.10681 2.08637 2.08644 2.11036 3.13620 3.14162 -1.56567 2.60539 0.54636 1.56761 -0.54451 -2.60354 3.13828 -0.00095 0.00487 -3.13437 -3.13828 0.00095 -0.00487 3.13437 -0.00112 3.13863 3.13814 -0.00530 0.00112 -3.13864 -3.13815 0.00529 3.13401 -0.00275 -0.00572 3.14070 -3.13401 0.00275 0.00573 -3.14069 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -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 0.00000 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 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00003 0.00002 -0.00004 0.00003 0.00002 -0.00004 -0.00004 0.00008 -0.00006 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00002 0.00000 0.00004 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00003 0.00003 0.00003 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00007 0.00000 0.00009 0.00007 0.00010 0.00001 0.00000 0.00002 -0.00007 -0.00005 0.00000 0.00002 0.00007 0.00005 0.00000 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00004 0.00002 0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00005 0.00001 0.00003 0.00002 0.00002 0.00000 0.00004 0.00004 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00004 -0.00005 -0.00001 -0.00001 0.00003 0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00004 0.00003 0.00002 -0.00004 0.00003 0.00002 -0.00004 -0.00005 0.00009 -0.00013 0.00002 0.00009 0.00010 0.00009 0.00001 0.00001 0.00001 -0.00007 -0.00006 0.00001 0.00002 0.00007 0.00006 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 4.06945 2.25460 2.89407 2.67448 2.67447 2.79411 2.09007 2.09008 2.67077 2.07167 2.67081 2.07167 2.66836 2.06654 2.66835 2.06655 2.10347 2.10356 2.07612 1.96817 1.92928 1.92925 1.88508 1.88503 1.86319 2.11013 2.09566 2.07739 2.11013 2.09566 2.07739 2.07976 2.09661 2.10681 2.07976 2.09660 2.10683 2.08633 2.08640 2.11045 3.13606 3.14164 -1.56558 2.60548 0.54645 1.56762 -0.54450 -2.60353 3.13821 -0.00101 0.00488 -3.13434 -3.13821 0.00101 -0.00488 3.13435 -0.00113 3.13863 3.13812 -0.00531 0.00113 -3.13864 -3.13812 0.00529 3.13402 -0.00274 -0.00573 3.14070 -3.13402 0.00274 0.00574 -3.14069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.000515 0.000100 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.508378e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 4 5 6 10 11 12 7 13 8 14 9 15 9 16 2.1534 1.1931 1.5315 1.4153 1.4153 1.4786 1.106 1.106 1.4133 1.0963 1.4133 1.0963 1.412 1.0936 1.412 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 3 3 3 10 10 11 3 3 7 3 3 8 5 5 9 6 6 9 1 1 7 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 10 11 12 11 12 12 7 13 13 8 14 14 9 15 15 9 16 16 7 8 8 120.5213 120.5261 118.9509 112.7708 110.5404 110.5385 108.0053 108.0023 106.7521 120.9028 120.0727 119.0243 120.9027 120.0729 119.0243 119.1641 120.1254 120.7104 119.1637 120.1247 120.7115 119.5402 119.5443 120.9149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 2 10 4 1 -1 179.6909 -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 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 13 13 3 3 14 14 5 5 15 15 6 6 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 10 11 12 10 11 12 7 13 7 13 8 14 8 14 9 15 9 15 9 16 9 16 1 8 1 8 1 7 1 -89.7066 149.2778 31.3039 89.8175 -31.1982 -149.1721 179.8105 -0.0545 0.279 -179.5859 -179.8105 0.0547 -0.2791 179.5861 -0.0639 179.8301 179.8024 -0.3036 0.064 -179.8306 -179.8026 0.3028 179.5654 -0.1578 -0.328 179.9488 -179.5654 0.1577 0.3285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.9967699999999 AuxInfo=1/0/N:5,6,7,8,4,10,3,9,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,10.1/rA:16IN1C3CC3C3C3C3C3C2HHHHHH/rB:;;s3;s3;s3;s5;s6;s1s7s8;s2s4;s4;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 7.751777 0.000000 4.867364 3.486782 0.000000 6.358705 2.634439 1.491344 0.000000 4.341184 4.191634 1.394791 2.499282 0.000000 4.341739 4.193917 1.394880 2.500578 2.416005 0.000000 3.026333 5.330429 2.415827 3.781194 1.394797 2.789718 0.000000 3.026971 5.332415 2.416120 3.782291 2.789919 1.395016 2.416105 0.000000 2.077650 5.817751 2.789716 4.281059 2.416020 2.416066 1.394903 1.394965 0.000000 7.055311 1.160273 2.466822 1.474183 3.300306 3.302137 4.529662 4.531210 5.033697 0.000000 6.810861 3.175931 2.130222 1.097313 3.344940 2.641854 4.503453 4.009205 4.766999 2.111488 0.000000 6.809832 3.175907 2.130425 1.097277 2.640695 3.345670 4.007796 4.503873 4.766395 2.111714 1.744506 0.000000 5.171834 4.199596 2.162526 2.718479 1.086936 3.405906 2.146904 3.876789 3.396023 3.380697 3.686722 2.463651 0.000000 5.172681 4.203586 2.162434 2.720396 3.405738 1.086823 3.876478 2.147063 3.396042 3.383758 2.465296 3.687910 4.312209 0.000000 3.119710 6.056921 3.392715 4.640200 2.141986 3.876560 1.087012 3.409056 2.167446 5.323371 5.437770 4.693198 2.449922 4.963362 0.000000 3.120986 6.059988 3.393013 4.641692 3.876749 2.142230 3.409107 1.087001 2.167606 5.325648 4.695036 5.438431 4.963663 2.450254 4.321109 0.000000 3.3827927 0.2809763 0.2761665 -9.92998 -9.92993 -9.92801 -9.92796 -0.85715 -0.82142 -0.75943 -0.70884 -0.69535 -0.63461 -0.58203 -0.55469 -0.49433 -0.46982 -0.45832 -0.42955 -0.40749 -0.39538 -0.39457 -0.36048 -0.33245 -0.33044 -0.30578 -0.30271 -0.30258 -0.27811 -0.25484 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3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.03458 0.96348 0.73489 1.07506 1.03791 0.30089 0.83419 0.81007 0.00923 0.03623 0.02629 1.16037 0.82965 0.95013 0.72459 0.91719 0.82775 0.99520 0.19189 0.20821 0.17693 1.17434 0.81402 0.75787 0.34480 0.88289 0.93525 0.79493 -0.14005 -0.23356 0.17830 1.17414 0.81418 0.72511 0.70539 0.88330 0.97402 0.87936 0.07691 0.23390 0.13490 1.17436 0.81403 0.75556 0.52655 0.91707 0.93943 0.77684 0.09171 0.15171 0.23002 1.17436 0.81403 0.75555 0.52666 0.91695 0.93950 0.77681 0.09167 0.15224 0.22983 1.17437 0.81406 0.75824 0.49616 0.91656 0.93826 0.77384 -0.02800 0.10293 0.19635 1.17437 0.81406 0.75823 0.49632 0.91648 0.93817 0.77388 -0.02759 0.10250 0.19667 1.17445 0.81402 0.74513 0.67650 0.80730 0.94877 0.81281 0.04323 0.09656 0.27221 1.17462 0.81385 0.78344 0.31012 0.84773 0.79034 0.89571 0.17015 0.21570 0.14093 0.50777 0.23332 0.50778 0.23320 0.51846 0.23093 0.51850 0.23086 0.51706 0.22798 0.51706 0.22799 -1.1781 0.0097 -3.2864 3.4912 -85.4440 -64.6666 -76.7665 0.0302 -11.5925 0.0264 -9.8183 10.9590 -1.1408 0.0302 -11.5925 0.0264 112.1541 0.1689 -31.7956 59.2601 0.1263 -38.3665 57.5186 0.0477 -11.4214 0.0223 -3465.1594 -306.4712 -276.5111 0.0372 -48.8716 -0.6136 0.1525 110.6069 0.0766 -609.0839 -647.6942 -105.7497 0.1337 38.0302 -0.1630 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.9967699999999 AuxInfo=1/0/N:5,6,7,8,4,10,3,9,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,10.1/rA:16IN1C3CC3C3C3C3C3C2HHHHHH/rB:;;s3;s3;s3;s5;s6;s1s7s8;s2s4;s4;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 7.933797 0.000000 4.981730 3.554166 0.000000 6.513192 2.671646 1.531462 0.000000 4.433800 4.275936 1.415266 2.559266 0.000000 4.433852 4.277368 1.415259 2.559322 2.438248 0.000000 3.103146 5.436017 2.460679 3.864004 1.413302 2.826309 0.000000 3.103200 5.437167 2.460688 3.864057 2.826312 1.413321 2.456921 0.000000 2.153432 5.921448 2.828329 4.359785 2.436451 2.436456 1.412043 1.412036 0.000000 7.215179 1.193077 2.506873 1.478579 3.360731 3.361747 4.613208 4.613970 5.114508 0.000000 6.978676 3.192953 2.181102 1.106000 3.419129 2.712906 4.603151 4.101876 4.860549 2.102474 0.000000 6.978570 3.192896 2.181082 1.106005 2.713232 3.418802 4.102040 4.602889 4.860479 2.102439 1.775284 0.000000 5.270459 4.273780 2.181681 2.767297 1.096277 3.435721 2.168569 3.922538 3.426007 3.431566 3.752388 2.522052 0.000000 5.270532 4.276343 2.181677 2.767395 3.435723 1.096276 3.922534 2.168585 3.426010 3.433349 2.521372 3.751903 4.348355 0.000000 3.172632 6.177381 3.449241 4.736521 2.178229 3.919861 1.093560 3.449319 2.183331 5.422296 5.549943 4.802955 2.494084 5.016093 0.000000 3.172751 6.179162 3.449248 4.736589 3.919869 2.178243 3.449332 1.093565 2.183341 5.423433 4.802664 5.549578 5.016102 2.494092 4.355845 0.000000 3.3184217 0.2684200 0.2638187 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 112 112 112 112 112 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2556 NPrTT= 12933 LenC2= 2484 LenP2D= 9170. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 1.01D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 112 112 112 112 112 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -373.965497346085 -373.975826465977 -0.010329119892 -374.049856099195 -0.074029633218 -373.806102791287 0.243753307908 -374.075453266900 -0.269350475613 -374.097902623267 -0.022449356366 -374.097966352398 -0.000063729132 -374.097986218368 -0.000019865970 -374.097989167585 -0.000002949217 -374.097989339967 -0.000000172382 -374.097989345251 -0.000000005284 -374.097989345891 -0.000000000640 -374.097989345951 -0.000000000060 -374.097989345960 -0.000000000009 -374.097989346 14 3.647472286918e+02 -1.698856747434e+03 5.425081230334e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21758112. IVT= 58471 IEndB= 58471 NGot= 2818572288 MDV= 2797767357 LenX= 2797767357 LenY= 2797754147 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.63501357e-01 3.80950793e-03 -1.29298274e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 53 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.022917757 -0.000005411 0.005744416 0.043218454 -0.000170022 0.058967536 0.002787928 -0.000048083 -0.000948674 0.014881205 0.000202272 -0.004683454 -0.000398829 -0.005730006 0.000149088 -0.000403009 0.005620794 0.000164909 -0.004490776 -0.014669591 0.001299546 -0.004381673 0.014545447 0.001312331 0.004498911 0.000047543 -0.000897800 -0.040053450 0.000136132 -0.059674180 0.004310295 0.005480574 -0.000888180 0.004286009 -0.005493714 -0.000891315 0.003348150 -0.004851584 -0.000757495 0.003372390 0.004935943 -0.000739699 -0.004026563 -0.003446692 0.000911504 -0.004031284 0.003446398 0.000931466 0.059674180 0.015879971 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -374.105406447673 -374.105456807532 -0.000050359859 -374.105457491587 -0.000000684055 -374.105457567243 -0.000000075656 -374.105457748257 -0.000000181014 -374.105457750851 -0.000000002595 -374.105457751228 -0.000000000376 -374.105457751278 -0.000000000050 -374.105457751278 0.000000000000 -374.105457751 9 3.641596920057e+02 -1.684456788662e+03 5.356578836639e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21756762. IVT= 58471 IEndB= 58471 NGot= 2818572288 MDV= 2797767357 LenX= 2797767357 LenY= 2797754147 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= 6441 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 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 -14.021850 -9.971147 -9.965407 -9.958012 -9.950094 -9.936730 -9.936710 -9.935166 -9.935149 -0.845150 -0.812552 -0.751203 -0.705286 -0.689319 -0.634039 -0.579335 -0.553077 -0.490960 -0.466004 -0.454387 -0.430211 -0.407003 -0.396461 -0.394123 -0.355647 -0.332901 -0.327404 -0.309071 -0.297870 -0.297586 -0.274443 -0.254092 -0.245371 -0.224770 -0.077405 -0.068566 -0.067387 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.03622 0.95829 0.72086 1.07214 1.03848 0.32119 0.84348 0.82195 0.00873 0.03664 0.02766 1.16045 0.82961 0.95541 0.74863 0.90705 0.82322 0.97485 0.20237 0.22061 0.18549 1.17440 0.81408 0.75577 0.38604 0.86525 0.92314 0.78951 -0.12723 -0.23103 0.18271 1.17420 0.81421 0.72406 0.71660 0.86893 0.96840 0.87267 0.07993 0.24032 0.13207 1.17440 0.81407 0.75526 0.54545 0.90652 0.93218 0.77064 0.08472 0.14248 0.23431 1.17440 0.81407 0.75526 0.54545 0.90650 0.93223 0.77060 0.08470 0.14288 0.23411 1.17441 0.81410 0.75838 0.51391 0.90640 0.93141 0.77068 -0.02327 0.10358 0.20339 1.17441 0.81410 0.75838 0.51392 0.90642 0.93132 0.77073 -0.02310 0.10318 0.20363 1.17456 0.81403 0.74823 0.67273 0.77585 0.93838 0.80121 0.08829 0.06503 0.26893 1.17467 0.81388 0.78789 0.32235 0.83764 0.77752 0.88396 0.16807 0.22211 0.13428 0.50376 0.23723 0.50375 0.23722 0.51415 0.24175 0.51415 0.24177 0.51296 0.23358 0.51296 0.23358 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 I N C C C C C C C C H H H H H H 0.114375 -0.007692 0.467361 -0.591385 -0.360029 -0.360196 -0.152981 -0.152987 -0.347240 -0.122373 0.259009 0.259031 0.244100 0.244077 0.253466 0.253462 0.00000 -4.26734737e-01 3.70157090e-03 -1.30464515e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0847 0.0094 -3.3161 3.4890 -86.2862 -64.6721 -77.2718 0.0306 -11.8016 0.0258 -10.2095 11.4046 -1.1951 0.0306 -11.8016 0.0258 115.3470 0.1148 -31.9855 60.5908 0.1203 -39.7921 60.1187 0.0323 -11.6581 0.0104 -3642.7435 -311.8750 -281.9916 0.0580 -49.2445 -0.4419 0.1056 119.5231 0.0229 -636.9883 -677.7959 -107.9450 0.1288 39.9665 -0.1311 0 -374.1054578 7.337E-9 9.154E-6 -7.5905161,8.4790147,-0.8884986,0.0227268,-8.774196,0.0191681 C01 [X(C8H6I1N1)] -0.4267347 0.0037016 -1.3046451 @ -0.000005500 -0.000000649 -0.000012852 0.000001216 -0.000000203 0.000026387 -0.000008068 -0.000000820 0.000000382 0.000009495 -0.000000181 0.000022036 0.000005552 -0.000008573 -0.000000193 0.000003067 0.000009302 -0.000000625 -0.000018049 0.000003646 -0.000000571 -0.000017062 -0.000003233 -0.000000756 0.000029447 -0.000001495 -0.000013657 -0.000008483 0.000001598 -0.000005884 0.000004758 0.000011056 -0.000000903 0.000004802 -0.000009642 -0.000002103 0.000003636 -0.000002195 0.000000119 0.000003113 0.000002292 0.000000416 -0.000003414 -0.000006691 -0.000006131 -0.000004513 0.000005788 -0.000005665 236.9967699999999 AuxInfo=1/0/N:5,6,7,8,4,10,3,9,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,10.1/rA:16IN1C3CC3C3C3C3C3C2HHHHHH/rB:;;s3;s3;s3;s5;s6;s1s7s8;s2s4;s4;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000142866 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H6IN)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.9967699999999 0 1 AuxInfo=1/0/N:5,6,7,8,4,10,3,9,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,10.1/rA:16IN1C3CC3C3C3C3C3C2HHHHHH/rB:;;s3;s3;s3;s5;s6;s1s7s8;s2s4;s4;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25449.inp" -scrdir="/scratch/" chk=000142866-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 000142866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 127 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 126.9004000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 2 0 0 0 0 0 0 0 0 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 (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| 0.000211 0.000048 0.020247 0.004344 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.562393e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 410.5337390788 113 259 113 34 34 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.9967699999999 AuxInfo=1/0/N:5,6,7,8,4,10,3,9,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,10.1/rA:16IN1C3CC3C3C3C3C3C2HHHHHH/rB:;;s3;s3;s3;s5;s6;s1s7s8;s2s4;s4;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 7.933798 0.000000 4.981730 3.554166 0.000000 6.513192 2.671646 1.531462 0.000000 4.433800 4.275936 1.415266 2.559267 0.000000 4.433852 4.277368 1.415259 2.559322 2.438248 0.000000 3.103146 5.436017 2.460678 3.864004 1.413302 2.826309 0.000000 3.103200 5.437168 2.460688 3.864057 2.826313 1.413322 2.456921 0.000000 2.153433 5.921448 2.828328 4.359785 2.436451 2.436456 1.412043 1.412036 0.000000 7.215180 1.193077 2.506873 1.478579 3.360731 3.361747 4.613208 4.613970 5.114508 0.000000 6.978676 3.192952 2.181103 1.106000 3.419129 2.712906 4.603151 4.101876 4.860549 2.102473 0.000000 6.978571 3.192895 2.181082 1.106005 2.713232 3.418801 4.102040 4.602889 4.860479 2.102438 1.775284 0.000000 5.270460 4.273781 2.181681 2.767297 1.096277 3.435721 2.168570 3.922539 3.426007 3.431566 3.752388 2.522052 0.000000 5.270533 4.276344 2.181677 2.767395 3.435724 1.096276 3.922534 2.168586 3.426010 3.433349 2.521372 3.751903 4.348356 0.000000 3.172633 6.177381 3.449240 4.736521 2.178228 3.919861 1.093560 3.449319 2.183331 5.422295 5.549943 4.802955 2.494083 5.016093 0.000000 3.172752 6.179162 3.449248 4.736589 3.919869 2.178243 3.449332 1.093565 2.183341 5.423433 4.802664 5.549578 5.016103 2.494092 4.355846 0.000000 C8H6IN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.9967699999999 AuxInfo=1/0/N:5,6,7,8,4,10,3,9,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,10.1/rA:16IN1C3CC3C3C3C3C3C2HHHHHH/rB:;;s3;s3;s3;s5;s6;s1s7s8;s2s4;s4;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; 3.3184214 0.2684200 0.2638187 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= 2556 NPrTT= 12933 LenC2= 2484 LenP2D= 9170. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 1.01D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 112 112 112 112 112 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -373.987631428955 -373.983764861580 0.003866567375 -374.052662779729 -0.068897918149 -373.868008854833 0.184653924896 -374.090910778857 -0.222901924024 -374.105379931693 -0.014469152836 -374.105464676673 -0.000084744979 -374.105482114767 -0.000017438095 -374.105484491104 -0.000002376337 -374.105484721312 -0.000000230208 -374.105484731179 -0.000000009867 -374.105484731997 -0.000000000817 -374.105484732098 -0.000000000102 -374.105484732104 -0.000000000005 -374.105484732 14 3.641597025923e+02 -1.684456795775e+03 5.356578693719e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21756720. IVT= 58429 IEndB= 58429 NGot= 939524096 MDV= 918719207 LenX= 918719207 LenY= 918705997 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523819 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21748062. 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.27D-15 1.96D-09 XBig12= 3.11D+02 1.09D+01. AX will form 51 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.27D-15 1.96D-09 XBig12= 8.03D+01 2.77D+00. 48 vectors produced by pass 2 Test12= 5.27D-15 1.96D-09 XBig12= 5.82D-01 2.10D-01. 48 vectors produced by pass 3 Test12= 5.27D-15 1.96D-09 XBig12= 7.82D-04 6.56D-03. 36 vectors produced by pass 4 Test12= 5.27D-15 1.96D-09 XBig12= 1.01D-07 7.46D-05. 5 vectors produced by pass 5 Test12= 5.27D-15 1.96D-09 XBig12= 8.51D-12 5.18D-07. 2 vectors produced by pass 6 Test12= 5.27D-15 1.96D-09 XBig12= 1.91D-15 6.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 238 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.281 0.004 88.054 -3.146 0.021 58.182 292.753 -0.004 177.873 -5.255 0.044 107.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT416.200S 2017-07-17T16:53:13.000+02:00 -14.02185 -9.97114 -9.96540 -9.95801 -9.95009 -9.93673 -9.93671 -9.93517 -9.93515 -0.84515 -0.81255 -0.75120 -0.70529 -0.68932 -0.63404 -0.57934 -0.55308 -0.49096 -0.46600 -0.45439 -0.43021 -0.40700 -0.39646 -0.39412 -0.35565 -0.33290 -0.32740 -0.30907 -0.29787 -0.29759 -0.27444 -0.25410 -0.24537 -0.22477 -0.07740 -0.06856 -0.06739 -0.01757 -0.01457 0.03322 0.04019 0.04446 0.06121 0.06676 0.09112 0.12256 0.12916 0.13624 0.14402 0.14995 0.15068 0.16061 0.19674 0.19989 0.25187 0.25953 0.26983 0.27182 0.29065 0.30155 0.31715 0.32486 0.33042 0.33720 0.35843 0.36840 0.37511 0.39525 0.40567 0.40724 0.41702 0.42237 0.45254 0.46086 0.46924 0.48575 0.50870 0.51828 0.59328 0.59781 0.62257 0.62668 0.64450 0.68464 0.69770 0.75527 0.79015 0.86242 0.87429 0.89517 0.91104 0.93839 0.95449 0.97643 1.03118 1.06375 1.07876 1.14383 1.18412 1.27456 1.28848 1.29296 1.43472 12.83080 22.25423 22.45927 22.51543 22.53624 22.59918 22.61838 22.65137 22.74998 31.47353 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 I N C C C C C C C C H H H H H H 0.114364 -0.007661 0.467615 -0.591438 -0.360157 -0.360330 -0.152986 -0.152995 -0.347203 -0.122394 0.259005 0.259026 0.244132 0.244110 0.253457 0.253454 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 I N C C C C C C C C 0.114364 -0.007661 0.467615 -0.073406 -0.116025 -0.116220 0.100471 0.100459 -0.347203 -0.122394 0.00000 -2.85316518e-01 2.93327659e-03 -1.34270025e+00 1.75281235e+02 3.67563152e-03 8.80539835e+01 -3.14552857e+00 2.08868443e-02 5.81815064e+01 -23.2557 -11.1370 0.0003 0.0005 0.0006 4.5317 5.5713 52.8647 131.5954 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 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 -21.6117 52.8474 131.5944 177.3377 231.0734 293.9934 334.7116 352.0494 402.6103 438.9511 503.9514 624.2294 626.0802 716.5608 785.3863 835.5890 841.8778 911.2370 925.6474 960.3312 971.8116 992.5982 1055.4601 1111.9537 1181.5223 1193.9594 1202.9202 1295.2364 1300.0088 1369.7951 1390.9194 1450.1478 1471.3938 1580.0384 1596.1910 2198.9296 3002.5724 3057.0044 3133.5252 3135.4736 3167.5859 3170.9853 4.7486 11.0167 8.5832 4.6403 10.2071 6.7336 2.7461 3.4966 2.8289 6.4192 3.6793 6.8833 5.1173 3.9058 2.8307 1.2490 2.0064 1.8074 3.7219 1.4343 1.3848 5.7055 2.5678 1.4150 1.1116 1.1151 2.5355 1.4909 1.2699 7.4651 2.5060 1.1187 2.2061 7.1741 6.0907 12.4221 1.0592 1.1008 1.0900 1.0900 1.0955 1.0966 0.0013 0.0181 0.0876 0.0860 0.3211 0.3429 0.1813 0.2553 0.2702 0.7287 0.5505 1.5803 1.1818 1.1816 1.0287 0.5138 0.8378 0.8842 1.8789 0.7794 0.7705 3.3120 1.6854 1.0308 0.9143 0.9366 2.1617 1.4737 1.2645 8.2528 2.8565 1.3861 2.8140 10.5524 9.1429 35.3891 5.6261 6.0609 6.3059 6.3138 6.4759 6.4969 3.7089 2.4036 1.3860 1.2550 4.1501 0.3239 0.5320 0.0939 0.0087 11.0688 20.9499 0.1298 7.7439 1.9957 41.7767 0.0033 50.5549 0.0001 1.3392 0.0361 0.0270 62.7247 18.1955 6.0854 0.8031 0.2719 0.5644 0.6920 0.2884 0.1572 10.0437 33.5965 61.5539 0.0001 13.8564 9.5019 9.2244 2.1929 6.2309 9.2801 9.6813 0.2026 53 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.02 0.00 0.00 0.32 0.00 0.00 -0.12 0.00 0.00 -0.16 0.00 -0.06 -0.10 -0.17 0.06 -0.10 0.17 -0.06 -0.06 -0.17 0.06 -0.06 0.17 0.00 -0.04 0.00 0.00 0.11 0.00 0.00 -0.28 -0.18 0.00 -0.28 0.18 -0.11 -0.11 -0.31 0.11 -0.11 0.31 -0.11 -0.04 -0.31 0.11 -0.04 0.31 0.06 0.00 0.08 -0.49 0.00 0.32 0.01 0.00 -0.21 0.04 0.00 0.00 0.01 0.00 -0.24 0.01 0.00 -0.24 0.01 0.00 -0.23 0.01 0.00 -0.23 0.02 0.00 -0.19 -0.22 0.00 0.16 0.14 0.00 0.06 0.14 0.00 0.06 0.01 0.00 -0.24 0.01 0.00 -0.24 0.01 0.00 -0.22 0.01 0.00 -0.22 -0.05 0.00 0.05 0.44 0.00 0.03 0.02 0.00 0.08 0.05 0.00 0.25 -0.02 0.01 -0.09 -0.02 -0.01 -0.09 -0.05 0.01 -0.28 -0.05 0.00 -0.28 -0.07 0.00 -0.29 0.15 0.00 0.20 0.07 -0.01 0.25 0.08 0.01 0.25 -0.03 0.00 -0.05 -0.03 0.00 -0.05 -0.06 0.00 -0.35 -0.06 0.00 -0.35 0.00 0.06 0.00 0.00 -0.03 0.00 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