Gaussian 09 GINC-KIMIK2111 CBGUSER 000140746 EM64L-G09RevD.01 13-Jul-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 38.0281 0 1 AuxInfo=1/0/N:2,3,1/CRV:2.3,3.2/rA:8N2CC3HHHHH/rB:;s1s2;s2;s2;s2;s3;s1;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15231.inp" -scrdir="/scratch/" chk=000140746.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 000140746 1 2 3 4 5 6 7 8 14 12 12 1 1 1 1 1 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 1 1 1 1 1 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 1 1 2 2 2 2 3 3 8 3 4 5 6 7 1.2904 1.0261 1.4956 1.0926 1.0929 1.0929 1.1026 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 3 3 3 3 4 4 5 1 1 2 1 2 2 2 2 2 2 3 3 3 8 4 5 6 5 6 6 2 7 7 109.3767 110.8099 108.9064 108.9093 109.7252 109.7293 108.7221 123.0751 119.8203 117.1046 estimate D2E/DX2|estimate D2E/DX2|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 8 8 4 4 5 5 6 6 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 7 1 7 1 7 1 7 180.0 0.0 -0.0056 179.9944 -120.7911 59.2089 120.7868 -59.2132 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 35 100 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 8 8 8 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= 406 NPrTT= 2031 LenC2= 406 LenP2D= 1734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 40 RedAO= T EigKep= 8.17D-03 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00824 0.01487 0.03141 0.07323 0.07415 0.15033 0.16000 0.16000 0.16067 0.18557 0.22029 0.32645 0.33569 0.34110 0.34480 0.34594 0.43477 0.76134 RFO step: Lambda=-3.15584795D-06 EMin= 8.23959205D-03 1 2 0.00104944 0.00000059 0.00000058 0.00000019 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 D2 D3 D4 D5 D6 D7 D8 2.46945 1.97134 2.85000 2.08191 2.09277 2.09276 2.10655 1.96621 1.92656 1.92785 1.92786 1.90723 1.90723 1.86600 2.11294 2.16642 2.00382 -3.14159 0.00000 -0.00004 3.14156 -2.11125 1.03035 2.11119 -1.03040 -0.00020 0.00041 0.00018 -0.00028 -0.00009 -0.00009 -0.00056 0.00013 -0.00022 0.00020 0.00020 0.00003 0.00003 -0.00024 0.00011 -0.00018 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00013 0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 0.00045 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00008 0.00018 -0.00012 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00004 -0.00004 -0.00053 0.00091 0.00057 -0.00076 -0.00019 -0.00019 -0.00161 0.00000 -0.00120 0.00119 0.00119 0.00031 0.00030 -0.00181 0.00018 -0.00078 0.00060 -0.00001 0.00000 0.00002 0.00001 -0.00036 -0.00038 0.00039 0.00037 -0.00040 0.00092 0.00056 -0.00078 -0.00022 -0.00022 -0.00163 0.00045 -0.00123 0.00118 0.00117 0.00031 0.00030 -0.00173 0.00036 -0.00091 0.00055 -0.00001 0.00000 0.00002 0.00001 -0.00033 -0.00034 0.00035 0.00034 2.46905 1.97227 2.85056 2.08112 2.09254 2.09254 2.10492 1.96667 1.92533 1.92903 1.92903 1.90753 1.90753 1.86427 2.11330 2.16551 2.00437 3.14159 0.00000 -0.00002 3.14157 -2.11157 1.03001 2.11154 -1.03006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000556 0.000190 0.002362 0.001049 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.614187e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 1 2 2 2 2 3 3 8 3 4 5 6 7 1.3068 1.0432 1.5082 1.1017 1.1074 1.1074 1.1147 -DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 3 3 3 3 4 4 5 1 1 2 1 2 2 2 2 2 2 3 3 3 8 4 5 6 5 6 6 2 7 7 112.6557 110.384 110.4578 110.458 109.2759 109.2763 106.9138 121.0628 124.1265 114.8107 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 8 8 4 4 5 5 6 1 1 2 2 2 2 2 3 3 3 3 3 3 3 2 7 1 7 1 7 1 180.0003 -0.0001 -0.002 179.9984 -120.9656 59.0348 120.9621 -DE/DX = 0.0|-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 38.0281 AuxInfo=1/0/N:2,3,1/CRV:2.3,3.2/rA:8N2CC3HHHHH/rB:;s1s2;s2;s2;s2;s3;s1;/rC:;;;;;;;; 0.000000 2.451234 0.000000 1.290416 1.495614 0.000000 2.588690 1.092559 2.142801 0.000000 3.147331 1.092909 2.119101 1.787219 0.000000 3.147319 1.092878 2.119115 1.787239 1.776400 0.000000 2.072653 2.226025 1.102576 3.115229 2.554551 2.554606 0.000000 1.026080 3.304833 1.896473 3.589554 3.907416 3.907423 2.179166 0.000000 53.8941397 9.6017954 8.5903862 -0.50976 -0.45923 -0.38360 -0.35583 -0.34319 -0.27357 -0.20362 -0.03964 0.07897 0.11554 0.13156 0.15816 0.17369 0.19236 0.25952 0.26124 0.29968 0.31665 0.33262 0.39694 0.42851 0.53535 0.58659 0.62007 0.68639 0.88553 0.95655 1.01259 1.06034 1.08115 1.18800 1.34317 22.41984 22.62182 31.46638 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 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 -13.98553 -9.94529 -9.89073 -0.83453 -0.66885 -0.50976 -0.45923 -0.38360 -0.35583 -0.34319 -0.27357 -0.20362 -0.03964 0.07897 0.11554 0.13156 0.15816 0.17369 0.19236 0.25952 0.26124 0.29968 0.31665 0.33262 0.39694 0.42851 0.53535 0.58659 0.62007 0.68639 0.88553 0.95655 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-0.02888 -0.13969 0.26172 -0.90538 -0.49231 1.32957 -1.77271 -0.12439 -0.38138 -0.39082 -0.24372 -0.03401 0.31290 0.09013 0.00118 0.16044 -0.25854 -0.64453 -0.07838 -1.41841 0.34743 -0.84983 -1.86945 -0.87849 0.14070 0.34295 -0.12198 -0.12977 0.00691 -0.00023 -0.00060 -0.00042 0.05152 0.04233 0.17632 0.17131 -0.00001 0.09261 -0.10442 0.00000 -0.14348 0.00000 0.05608 0.06462 -0.02082 -0.00802 0.00005 -0.11863 -0.00001 0.00042 0.02174 0.00000 -0.21264 -0.11522 -0.03369 0.00000 0.07355 -0.25633 0.02662 -0.31276 -0.04432 0.97424 0.00027 -0.16996 0.76181 0.77044 0.03673 0.00418 0.02048 0.00055 0.00209 0.00122 -0.01823 0.01035 0.06419 0.07636 0.00000 0.05436 -0.05268 0.00000 -0.33520 0.00001 0.36305 0.21295 -0.73746 -0.51893 0.00058 -1.19548 0.00145 1.04447 1.61245 0.00007 -2.41592 0.05702 -0.80797 0.00003 0.77332 -0.84452 0.66626 0.93065 0.82425 -2.53144 -0.00064 0.35147 -1.75010 -1.74277 -0.11297 -0.00532 -0.06931 -0.00005 0.00012 -0.00008 0.11191 -0.08366 -0.15431 0.17423 -0.00002 -0.10814 -0.06628 0.00000 0.13639 0.00000 0.10498 -0.07029 0.00686 -0.07181 0.00004 -0.03544 -0.00004 -0.02198 -0.08686 0.00000 -0.11255 0.01193 -0.19346 0.00000 0.06032 0.06087 -0.08664 -0.23044 -1.21940 -0.12433 0.00014 -0.26861 0.45237 -0.60429 -0.00197 0.00513 -0.00894 0.00135 0.00040 0.00148 0.00415 -0.03486 -0.08309 0.15048 -0.00002 -0.09288 -0.09106 0.00000 0.14158 0.00000 1.30220 -0.72267 0.22041 -0.89003 0.00030 0.14306 -0.00035 -0.23603 -1.21243 -0.00001 -0.23550 -0.72621 0.03346 -0.00001 -0.26913 1.04383 -1.41596 -0.28338 1.65866 0.90052 0.00033 -0.29220 -0.84142 0.42609 -0.03800 -0.05018 -0.04733 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 H 1S 2S 5 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 H 1S|2S|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 1.15991 0.83033 0.90110 0.78636 0.94102 1.14233 0.81288 0.05520 0.32661 0.30841 1.17418 0.81436 0.73358 0.66825 0.88864 0.93809 0.92458 0.12961 0.21447 0.18552 1.17457 0.81426 0.78614 0.43274 0.90593 0.93067 0.69873 0.00990 0.20569 0.23065 0.50882 0.24056 0.50988 0.26330 0.50990 0.26328 0.51944 0.28720 0.51740 0.25552 -1.0050 2.1517 0.0000 2.3748 -17.5590 -19.4205 -19.6223 2.9676 0.0000 0.0001 1.3082 -0.5532 -0.7550 2.9676 0.0000 0.0001 9.0789 0.2930 0.0004 -0.0553 4.0936 0.0002 -0.0524 -0.0141 -0.0001 0.0000 -152.4874 -43.4208 -25.7702 2.3015 -0.0008 0.1869 0.0002 -0.0005 -0.0001 -37.2614 -29.6657 -12.8856 -0.0001 0.0001 -1.7810 0 0 0 0 0 0 0 0 38.0281 AuxInfo=1/0/N:2,3,1/CRV:2.3,3.2/rA:8N2CC3HHHHH/rB:;s1s2;s2;s2;s2;s3;s1;/rC:;;;;;;;; 0.000000 2.452755 0.000000 1.306777 1.508158 0.000000 2.567620 1.101697 2.155396 0.000000 3.182319 1.107444 2.160671 1.801583 0.000000 3.182302 1.107443 2.160673 1.801586 1.779460 0.000000 2.141216 2.219936 1.114738 3.122209 2.569791 2.569810 0.000000 1.043190 3.356669 1.961151 3.598738 4.001804 4.001791 2.334340 0.000000 51.6201970 9.5121555 8.4612156 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= 40 40 40 40 40 MxSgAt= 8 MxSgA2= 8. 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 8 8 8 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 8 8 8 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= 406 NPrTT= 2031 LenC2= 406 LenP2D= 1729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 40 RedAO= T EigKep= 8.62D-03 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 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= 40 40 40 40 40 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -133.657357381456 -133.671454704730 -0.014097323274 -133.730260842777 -0.058806138047 -133.735215576524 -0.004954733747 -133.748221736447 -0.013006159923 -133.748288461354 -0.000066724907 -133.748289093565 -0.000000632211 -133.748327533269 -0.000038439704 -133.748327538002 -0.000000004734 -133.748327539924 -0.000000001922 -133.748327540863 -0.000000000939 -133.748327541405 -0.000000000542 -133.748327541408 -0.000000000002 -133.748327541 13 1.332173519900e+02 -4.520960848059e+02 1.146491901605e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1221402. IVT= 23926 IEndB= 23926 NGot= 2818572288 MDV= 2818211753 LenX= 2818211753 LenY= 2818209712 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= 820 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.95385621e-01 8.46531412e-01 -6.89026880e-06 1 2 3 4 5 6 7 8 7 6 6 1 1 1 1 1 0.007306356 -0.018886493 -0.000000232 0.006646316 0.000916562 -0.000021752 -0.006679606 0.008787962 0.000002137 0.000536715 -0.005409668 0.000003337 -0.007586446 0.001796730 -0.005591560 -0.007593580 0.001799584 0.005607876 -0.008536843 0.007751786 0.000000382 0.015907088 0.003243539 -0.000000187 0.018886493 0.007033893 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -133.750599494965 -133.750651641356 -0.000052146391 -133.750650969429 0.000000671927 -133.750654452350 -0.000003482921 -133.750691035347 -0.000036582997 -133.750690849157 0.000000186190 -133.750691062598 -0.000000213441 -133.750691065221 -0.000000002623 -133.750691065468 -0.000000000247 -133.750691065473 -0.000000000005 -133.750691065473 0.000000000000 -133.750691065 11 1.330526407168e+02 -4.504972690585e+02 1.139657674883e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1221402. IVT= 23926 IEndB= 23926 NGot= 2818572288 MDV= 2818211753 LenX= 2818211753 LenY= 2818209712 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= 820 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 -13.989745 -9.950098 -9.893547 -0.824299 -0.663193 -0.511630 -0.456109 -0.376581 -0.355026 -0.339521 -0.270572 -0.204600 -0.045275 0.079363 0.110512 0.125604 0.156210 0.169472 0.185481 0.262811 0.264201 0.294420 0.316949 0.328420 0.394106 0.428086 0.531114 0.572194 0.623109 0.681392 0.881787 0.944145 1.000386 1.046478 1.074617 1.174394 1.335686 22.412960 22.612145 31.459495 22.048533 15.958595 15.956171 1.953733 1.454134 1.481324 1.189325 0.954834 1.377860 1.077487 1.379088 1.695237 1.670976 1.112785 1.202306 1.104694 0.882790 0.940912 1.139757 1.123874 1.190404 1.218956 1.423612 1.097865 2.746800 1.679651 2.095597 3.442287 2.119547 2.399655 2.979425 2.898916 2.779050 2.511251 2.580716 2.485047 3.512327 57.410921 57.383760 80.069679 1.330526407168D+02 PT74.400S 2017-07-13T11:26:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 N C C H H H H H -0.264147 -0.671262 -0.189290 0.250627 0.226810 0.226826 0.193355 0.227081 0.00000 -0.51163 -0.45611 -0.37658 -0.35503 -0.33952 -0.27057 -0.20460 -0.04528 0.07936 0.11051 0.12560 0.15621 0.16947 0.18548 0.26281 0.26420 0.29442 0.31695 0.32842 0.39411 0.42809 0.53111 0.57219 0.62311 0.68139 0.88179 0.94414 1.00039 1.04648 1.07462 1.17439 1.33569 22.41296 22.61215 31.45950 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 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 -13.98975 -9.95010 -9.89355 -0.82430 -0.66319 -0.51163 -0.45611 -0.37658 -0.35503 -0.33952 -0.27057 -0.20460 -0.04528 0.07936 0.11051 0.12560 0.15621 0.16947 0.18548 0.26281 0.26420 0.29442 0.31695 0.32842 0.39411 0.42809 0.53111 0.57219 0.62311 0.68139 0.88179 0.94414 1.00039 1.04648 1.07462 1.17439 1.33569 22.41296 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0.83032 0.90154 0.79331 0.93096 1.13556 0.81297 0.05378 0.34064 0.31503 1.17422 0.81438 0.73192 0.67858 0.88271 0.93110 0.91510 0.13065 0.21739 0.19233 1.17461 0.81428 0.78549 0.44439 0.89619 0.92641 0.69107 0.00932 0.20535 0.22842 0.50563 0.24438 0.50463 0.27132 0.50463 0.27132 0.51237 0.29592 0.50673 0.26508 Mulliken charges: 1 1 2 3 4 5 6 7 8 N C C H H H H H -0.274049 -0.668387 -0.175537 0.249990 0.224045 0.224047 0.191705 0.228187 0.00000 -3.57103100e-01 8.15348467e-01 2.01501509e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9077 2.0724 0.0001 2.2625 -17.0749 -19.5420 -19.8055 2.6735 0.0001 0.0000 1.7325 -0.7345 -0.9980 2.6735 0.0001 0.0000 9.8740 -0.0808 0.0009 -0.2650 3.4839 0.0004 -0.0800 -0.2242 0.0002 0.0000 -150.4821 -44.6589 -26.2473 1.9890 -0.0003 0.1676 0.0000 -0.0005 -0.0003 -38.3388 -30.1347 -13.2560 -0.0003 0.0001 -1.6346 0 -133.7506911 3.794E-9 2.095E-4 1.2880974,-0.546097,-0.7420004,1.9877122,0.0000615,-0.0000015 C01 [X(C2H5N1)] -0.3571031 0.8153485 0.0000202 @ -0.000454994 0.000085493 -0.000000163 -0.000099305 -0.000232324 -0.000001481 0.000183319 0.000240857 0.000000835 0.000101337 0.000289539 0.000000512 -0.000114610 -0.000007686 0.000181401 -0.000114549 -0.000007712 -0.000180925 0.000120308 -0.000552721 -0.000000085 0.000378494 0.000184555 -0.000000095 38.0281 AuxInfo=1/0/N:2,3,1/CRV:2.3,3.2/rA:8N2CC3HHHHH/rB:;s1s2;s2;s2;s2;s3;s1;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000140746 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C2H5N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 38.0281 0 1 AuxInfo=1/0/N:2,3,1/CRV:2.3,3.2/rA:8N2CC3HHHHH/rB:;s1s2;s2;s2;s2;s3;s1;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31393.inp" -scrdir="/scratch/" chk=000140746-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 000140746 1 2 3 4 5 6 7 8 14 12 12 1 1 1 1 1 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 1 1 1 1 1 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| 0.000542 0.000210 0.002766 0.001265 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.812144e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 69.7281684643 40 92 40 12 12 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 8 8 8 1.00e+00 60 F 0 0 0 0 0 0 0 0 38.0281 AuxInfo=1/0/N:2,3,1/CRV:2.3,3.2/rA:8N2CC3HHHHH/rB:;s1s2;s2;s2;s2;s3;s1;/rC:;;;;;;;; 0.000000 2.452754 0.000000 1.306777 1.508157 0.000000 2.567620 1.101697 2.155396 0.000000 3.182319 1.107444 2.160671 1.801582 0.000000 3.182302 1.107443 2.160673 1.801586 1.779460 0.000000 2.141216 2.219936 1.114738 3.122209 2.569790 2.569810 0.000000 1.043189 3.356668 1.961150 3.598738 4.001803 4.001791 2.334340 0.000000 C2H5N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 38.0281 AuxInfo=1/0/N:2,3,1/CRV:2.3,3.2/rA:8N2CC3HHHHH/rB:;s1s2;s2;s2;s2;s3;s1;/rC:;;;;;;;; 51.6201635 9.5121575 8.4612163 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= 406 NPrTT= 2031 LenC2= 406 LenP2D= 1729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 40 RedAO= T EigKep= 8.62D-03 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 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= 40 40 40 40 40 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -133.663802233088 -133.673462153458 -0.009659920371 -133.731005381364 -0.057543227906 -133.735501570384 -0.004496189020 -133.750586407429 -0.015084837045 -133.750684352009 -0.000097944580 -133.750685303983 -0.000000951973 -133.750685411369 -0.000000107386 -133.750686499382 -0.000001088013 -133.750686504929 -0.000000005547 -133.750686504990 -0.000000000061 -133.750686505280 -0.000000000290 -133.750686505294 -0.000000000014 -133.750686505302 -0.000000000008 -133.750686505 14 1.330526547222e+02 -4.504972955108e+02 1.139657858189e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1221390. IVT= 23914 IEndB= 23914 NGot= 402653184 MDV= 402292661 LenX= 402292661 LenY= 402290620 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= 820 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= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 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= 402653060 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1198206. 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= 820 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.24D-15 3.70D-09 XBig12= 5.23D+01 5.64D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.24D-15 3.70D-09 XBig12= 1.33D+01 1.08D+00. 24 vectors produced by pass 2 Test12= 1.24D-15 3.70D-09 XBig12= 1.62D-02 2.82D-02. 24 vectors produced by pass 3 Test12= 1.24D-15 3.70D-09 XBig12= 1.83D-06 3.23D-04. 8 vectors produced by pass 4 Test12= 1.24D-15 3.70D-09 XBig12= 4.11D-11 1.94D-06. 1 vectors produced by pass 5 Test12= 1.24D-15 3.70D-09 XBig12= 6.70D-16 6.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 105 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 28.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 39.462 -3.036 27.810 0.000 0.000 18.883 66.504 -14.504 47.599 0.000 0.000 27.296 (Enter /mnt/data/applications/G09/g09/l716.exe) PT35S 2017-07-13T12:05:29.000+02:00 -13.98974 -9.95010 -9.89355 -0.82430 -0.66319 -0.51163 -0.45611 -0.37658 -0.35503 -0.33952 -0.27057 -0.20460 -0.04527 0.07936 0.11051 0.12560 0.15621 0.16947 0.18548 0.26281 0.26420 0.29442 0.31697 0.32843 0.39411 0.42809 0.53112 0.57219 0.62311 0.68138 0.88179 0.94415 1.00039 1.04648 1.07462 1.17440 1.33569 22.41296 22.61215 31.45950 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 N C C H H H H H -0.274062 -0.668391 -0.175521 0.249989 0.224046 0.224048 0.191703 0.228188 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 N C C -0.045875 0.029692 0.016182 0.00000 -3.07275579e-01 8.35432818e-01 1.94564761e-05 3.94623969e+01 -3.03627381e+00 2.78098498e+01 2.65107837e-05 1.68334869e-04 1.88833363e+01 -22.6905 -16.7383 0.0001 0.0002 0.0008 38.7282 188.7979 470.7972 675.9592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 188.7880 470.7969 675.9571 924.5058 1038.4542 1054.9947 1097.8509 1239.5485 1359.9100 1386.4120 1448.6441 1459.9230 1642.7785 2926.4172 2975.3111 3053.4509 3113.7837 3304.3780 1.2296 2.3688 1.1099 2.0992 1.4123 1.3125 1.3843 1.3961 1.3402 1.3405 1.0632 1.0486 4.5052 1.0844 1.0384 1.0964 1.0993 1.0775 0.0258 0.3094 0.2988 1.0571 0.8973 0.8607 0.9830 1.2638 1.4603 1.5181 1.3146 1.3168 7.1634 5.4714 5.4161 6.0230 6.2795 6.9316 0.9091 19.3621 98.0294 10.6417 36.0371 8.5008 2.5493 49.1934 26.1066 16.3677 22.4088 20.6955 51.2588 83.7803 13.1606 23.2484 16.5265 21.1076 7 6 6 1 1 1 1 1 0.00 0.00 0.09 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 0.00 -0.45 -0.27 0.40 0.34 0.27 -0.40 0.34 0.00 0.00 -0.28 0.00 0.00 0.05 0.20 0.08 0.00 -0.15 0.05 0.00 -0.02 -0.21 0.00 -0.67 0.03 0.00 -0.01 0.32 0.01 -0.01 0.32 -0.01 -0.16 -0.19 0.00 0.00 0.41 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 -0.22 0.30 0.17 -0.12 -0.30 -0.17 -0.12 0.00 0.00 -0.48 0.00 0.00 -0.67 -0.12 0.03 0.00 0.25 -0.02 0.00 -0.11 -0.08 0.00 -0.27 -0.02 0.00 0.41 0.38 0.05 0.41 0.38 -0.05 -0.35 -0.07 0.00 -0.20 0.16 0.00 0.01 -0.04 0.00 0.04 0.13 0.00 -0.07 -0.10 0.00 0.54 0.14 0.00 -0.07 -0.20 -0.04 -0.07 -0.20 0.04 0.18 -0.13 0.00 -0.36 0.61 0.00 0.00 0.00 -0.04 0.00 0.00 0.14 0.00 0.00 -0.09 0.00 0.00 -0.24 0.48 0.15 -0.13 -0.48 -0.15 -0.13 0.00 0.00 -0.10 0.00 0.00 0.60 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 -0.15 0.00 0.00 -0.14 0.16 0.01 -0.05 -0.16 -0.01 -0.05 0.00 0.00 0.78 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-0.20 -0.52 -0.01 -0.12 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.03 -0.37 0.23 -0.56 0.37 -0.23 -0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.09 0.00 0.00 -0.01 0.00 -0.03 0.90 0.00 -0.14 0.07 -0.25 -0.14 0.07 0.25 0.01 0.05 0.00 -0.03 -0.01 0.00 0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.07 0.00 -0.87 -0.48 0.00 298.150 1.00000 1 2 3 4 5 6 7 8 7 6 6 1 1 1 1 1 14.00307 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 43.04220 34.96194 189.72995 213.29572 0.99944 0.03343 -1.0E-5 -0.03343 0.99944 -2.0E-5 0.0 2.0E-5 1.0 asymmetric 1 2.47737 0.45651 0.40607 51.62016 9.51216 8.46122 175623.2 271.62 677.37 972.55 1330.16 1494.10 1517.90 1579.56 1783.43 1956.60 1994.74 2084.27 2100.50 2363.59 4210.46 4280.80 4393.23 4480.03 4754.26 0.066891 0.070853 0.071797 0.041937 -133.683795 -133.679833 -133.678889 -133.708749 44.461 12.049 62.846 0.000 0.000 0.000 0.889 2.981 37.205 0.889 2.981 21.875 42.684 6.087 3.766 1 0.633 1.855 2.240 2 0.828 1.315 0.735 0.513199e-19 -19.289714 -44.416208 0.300678e+12 11.478101 26.429305 0.343389e-30 -30.464214 -70.146445 1 0.106060e+01 0.025551 0.058834 2 0.358033e+00 -0.446077 -1.027129 0.201188e+01 0.303601 0.699067 1 0.167255e+01 0.223379 0.514349 2 0.111497e+01 0.047263 0.108827 0.100000e+01 0.000000 0.000000 0.110993e+08 7.045297 16.222396 0.134649e+05 4.129203 9.507842 000140746 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7810 2.1235 0.0000 2.2625 -16.8516 -20.0202 -19.8054 2.6578 0.0001 0.0000 2.0408 -1.1278 -0.9130 2.6578 0.0001 0.0000 7.5529 2.3304 0.0001 -1.9933 3.7644 0.0002 -1.2296 0.5516 0.0000 0.0000 -147.6807 -45.3938 -26.2471 4.3136 -0.0002 4.6354 0.0000 -0.0005 -0.0003 -38.8373 -30.3460 -13.1335 -0.0002 0.0001 -0.5712 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