Gaussian 09 GINC-KIMIK2068 CBGUSER 000020913 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 62.0495 0 1 AuxInfo=1/0/N:2,3,4,5,1/CRV:2.3,3.3,4.2,5.1/rA:10N1CC3C3C2HHHHH/rB:;s2;s3;s1s4;s2;s2;s2;s3;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10110.inp" -scrdir="/scratch/" chk=000020913.chk nprocshared=4 mem=3GB #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 000020913 1 2 3 4 5 6 7 8 9 10 14 12 12 12 12 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 2 2 2 3 3 4 4 5 3 6 7 8 4 9 5 10 1.1604 1.4933 1.0943 1.0946 1.0943 1.3396 1.0878 1.4204 1.0851 estimate D2E/DX2|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 3 3 3 6 6 7 2 2 4 3 3 5 2 2 2 2 2 2 3 3 3 4 4 4 6 7 8 7 8 8 4 9 9 5 10 10 109.8981 112.2999 109.898 108.1562 108.3235 108.1599 123.643 116.321 120.0361 121.6491 120.5403 117.8106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A13 A14 1 1 5 5 4 4 9 9 -1 -2 180.2743 estimate D2E/DX2|estimate D2E/DX2 180.0011 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 6 6 7 7 8 8 2 2 9 9 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 9 4 9 4 9 5 10 5 10 -120.4422 59.5608 -0.0026 -179.9996 120.4417 -59.5553 -179.986 -0.003 0.0108 179.9938 estimate D2E/DX2|estimate D2E/DX2|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 43 100 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 10 10 10 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= 820 NPrTT= 4215 LenC2= 804 LenP2D= 3238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 3.16D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00854 0.01682 0.01818 0.02888 0.02888 0.07122 0.07217 0.07999 0.14389 0.16000 0.16000 0.16142 0.16390 0.21640 0.22744 0.33056 0.34270 0.34323 0.34445 0.35136 0.35341 0.42578 0.60471 1.14744 RFO step: Lambda=-5.73029237D-06 EMin= 8.54192918D-03 1 2 3 0.00148911 0.00000208 0.00000000 0.00000198 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 2.26496 2.84391 2.09285 2.08545 2.09285 2.58107 2.07780 2.71213 2.07457 1.92941 1.95665 1.92942 1.89325 1.85867 1.89325 2.17035 2.04297 2.06987 2.15187 2.10347 2.02785 3.16186 3.14155 -2.11478 1.02683 0.00000 -3.14158 2.11477 -1.02681 -3.14157 -0.00002 0.00001 3.14156 -0.00173 0.00021 -0.00013 -0.00037 -0.00013 0.00042 -0.00031 0.00006 -0.00021 0.00022 -0.00008 0.00022 -0.00010 -0.00017 -0.00010 0.00016 -0.00006 -0.00010 0.00016 -0.00009 -0.00007 0.00024 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00148 0.00060 -0.00043 -0.00100 -0.00043 0.00056 -0.00086 0.00010 -0.00063 0.00124 -0.00056 0.00124 -0.00075 -0.00050 -0.00074 0.00067 -0.00038 -0.00029 0.00063 -0.00042 -0.00022 0.00309 0.00009 0.00047 0.00045 0.00001 -0.00001 -0.00045 -0.00047 -0.00004 0.00002 -0.00002 0.00004 -0.00148 0.00060 -0.00043 -0.00100 -0.00043 0.00056 -0.00086 0.00010 -0.00063 0.00124 -0.00056 0.00124 -0.00075 -0.00050 -0.00074 0.00067 -0.00038 -0.00029 0.00063 -0.00042 -0.00022 0.00309 0.00009 0.00047 0.00045 0.00001 -0.00001 -0.00045 -0.00047 -0.00004 0.00002 -0.00002 0.00004 2.26348 2.84451 2.09242 2.08445 2.09242 2.58163 2.07694 2.71224 2.07394 1.93065 1.95609 1.93065 1.89251 1.85817 1.89251 2.17101 2.04259 2.06958 2.15250 2.10305 2.02763 3.16495 3.14165 -2.11431 1.02728 0.00001 3.14159 2.11432 -1.02728 3.14158 0.00000 -0.00001 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001726 0.000340 0.005282 0.001488 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.865110e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 2 2 2 3 3 4 4 5 3 6 7 8 4 9 5 10 1.1986 1.5049 1.1075 1.1036 1.1075 1.3658 1.0995 1.4352 1.0978 -DE/DX = -0.0017|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 3 3 3 6 6 7 2 2 4 3 3 5 2 2 2 2 2 2 3 3 3 4 4 4 6 7 8 7 8 8 4 9 9 5 10 10 110.5472 112.1077 110.5475 108.4754 106.494 108.4753 124.3517 117.0535 118.5948 123.2929 120.5199 116.1872 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 A13 1 5 4 9 -1 181.161 -DE/DX|=|0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 6 6 7 7 8 8 2 2 9 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 9 4 9 4 9 5 10 5 -121.1678 58.833 -0.0002 180.0006 121.1673 -58.8319 180.0014 -0.0009 0.0006 -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 62.0495 AuxInfo=1/0/N:2,3,4,5,1/CRV:2.3,3.3,4.2,5.1/rA:10N1CC3C3C2HHHHH/rB:;s2;s3;s1s4;s2;s2;s2;s3;s4;/rC:;;;;;;;;;; 0.000000 4.924074 0.000000 3.477926 1.493329 0.000000 2.580835 2.498209 1.339579 0.000000 1.160400 3.807277 2.410183 1.420442 0.000000 5.486933 1.094283 2.130687 3.204130 4.418956 0.000000 5.230313 1.094584 2.160703 2.652803 4.070750 1.772583 0.000000 5.486743 1.094269 2.130675 3.204116 4.418825 1.774200 1.772612 0.000000 3.476412 2.203119 1.087753 2.106276 2.642950 2.550743 3.109301 2.550702 0.000000 3.231185 2.735756 2.109298 1.085091 2.152505 3.489461 2.430988 3.489420 3.074345 0.000000 37.6934891 2.3173759 2.2134910 -0.85058 -0.76234 -0.67259 -0.55683 -0.49374 -0.42419 -0.39810 -0.36810 -0.34633 -0.33928 -0.30241 -0.29756 -0.24772 -0.07699 -0.00310 0.06690 0.08390 0.10381 0.10746 0.13724 0.15045 0.15157 0.21676 0.23115 0.23431 0.26887 0.27604 0.29224 0.31505 0.33060 0.35929 0.36957 0.40525 0.42454 0.45283 0.49967 0.57637 0.61043 0.61105 0.66901 0.84635 0.86171 0.90891 0.99702 1.02672 1.05542 1.12796 1.25815 1.28801 1.31806 22.31379 22.54361 22.60120 22.69570 31.49082 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 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 -14.00897 -9.94397 -9.94356 -9.94211 -9.91247 -0.85058 -0.76234 -0.67259 -0.55683 -0.49374 -0.42419 -0.39810 -0.36810 -0.34633 -0.33928 -0.30241 -0.29756 -0.24772 -0.07699 -0.00310 0.06690 0.08390 0.10381 0.10746 0.13724 0.15045 0.15157 0.21676 0.23115 0.23431 0.26887 0.27604 0.29224 0.31505 0.33060 0.35929 0.36957 0.40525 0.42454 0.45283 0.49967 0.57637 0.61043 0.61105 0.66901 0.84635 0.86171 0.90891 0.99702 1.02672 1.05542 1.12796 1.25815 1.28801 1.31806 22.31379 22.54361 22.60120 22.69570 31.49082 0.59298 -0.00009 -0.00025 -0.00001 0.00000 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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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 1.16036 0.82968 0.94838 0.72728 1.06754 0.84100 0.83345 0.16113 0.20603 0.22336 1.17417 0.81437 0.72931 0.69782 0.88085 0.93744 0.93257 0.12634 0.21593 0.21068 1.17450 0.81412 0.77003 0.45580 0.91650 0.95055 0.70253 -0.01018 0.11033 0.20987 1.17431 0.81424 0.75548 0.44406 0.87764 0.95651 0.82428 0.04718 0.09733 0.24212 1.17458 0.81379 0.78876 0.28570 0.95319 0.80481 0.80203 0.14187 0.21600 0.19714 0.50935 0.25014 0.51297 0.25648 0.50935 0.25013 0.51793 0.22782 0.51276 0.23032 -4.6903 0.5644 0.0000 4.7242 -35.9835 -27.0334 -30.7001 1.9117 0.0007 -0.0005 -4.7445 4.2056 0.5389 1.9117 0.0007 -0.0005 -22.1841 1.3123 0.0001 2.7949 2.5674 0.0017 4.3821 -1.0227 -0.0002 -0.0003 -683.4307 -59.0960 -37.9743 14.1600 0.0033 -0.8221 -0.0013 0.0010 0.0004 -113.4765 -105.1113 -18.2821 0.0001 0.0009 2.3045 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:2,3,4,5,1/CRV:2.3,3.3,4.2,5.1/rA:10N1CC3C3C2HHHHH/rB:;s2;s3;s1s4;s2;s2;s2;s3;s4;/rC:;;;;;;;;;; 0.000000 5.031599 0.000000 3.578535 1.504932 0.000000 2.633632 2.539701 1.365846 0.000000 1.198566 3.870524 2.465236 1.435200 0.000000 5.616424 1.107486 2.159003 3.264373 4.502681 0.000000 5.325099 1.103571 2.175492 2.693022 4.126671 1.794161 0.000000 5.616422 1.107487 2.159007 3.264374 4.502672 1.774687 1.794160 0.000000 3.573607 2.231360 1.099523 2.124153 2.690118 2.590970 3.140809 2.590967 0.000000 3.262681 2.788381 2.143286 1.097813 2.157688 3.561688 2.481470 3.561678 3.106918 0.000000 37.8058464 2.2194919 2.1243882 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= 60 60 60 60 60 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 820 NPrTT= 4215 LenC2= 804 LenP2D= 3223. LDataN: DoStor=T MaxTD1= 2 Len= 12 GSVD: received Info= 1 from GESDD. NBasis= 60 RedAO= T EigKep= 3.31D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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= 60 60 60 60 60 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -209.748682997382 -209.762387071243 -0.013704073860 -209.801018798667 -0.038631727424 -209.696648917494 0.104369881172 -209.835403028964 -0.138754111470 -209.841834484956 -0.006431455991 -209.842044136106 -0.000209651151 -209.842049400737 -0.000005264631 -209.842072279458 -0.000022878720 -209.842072287645 -0.000000008188 -209.842072281409 0.000000006236 -209.842072290624 -0.000000009215 -209.842072290797 -0.000000000173 -209.842072290836 -0.000000000038 -209.842072290839 -0.000000000004 -209.842072291 15 2.090214693669e+02 -7.649846718359e+02 2.073998848679e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2587237. IVT= 30090 IEndB= 30090 NGot= 402653184 MDV= 400947730 LenX= 400947730 LenY= 400943689 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.84531644e+00 2.22062066e-01 -1.09770963e-05 1 2 3 4 5 6 7 8 9 10 7 6 6 6 6 1 1 1 1 1 0.078264172 -0.022564427 -0.000007217 0.001471904 0.002100450 0.000015580 -0.019598881 -0.009743543 -0.000000052 0.012854945 0.009196809 -0.000015357 -0.063839181 0.021971122 0.000014369 -0.005929733 -0.003848732 0.004882129 -0.000310901 0.005681200 -0.000003715 -0.005931930 -0.003849749 -0.004890404 0.003065060 -0.006755875 0.000000844 -0.000045455 0.007812746 0.000003824 0.078264172 0.020186012 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -209.846627005660 -209.846634521341 -0.000007515681 -209.846634235897 0.000000285443 -209.846634550892 -0.000000314995 -209.846634553453 -0.000000002561 -209.846634553943 -0.000000000490 -209.846634554008 -0.000000000065 -209.846634554025 -0.000000000018 -209.846634554025 0.000000000000 -209.846634554 9 2.086765139755e+02 -7.598026577461e+02 2.050212908065e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2587237. IVT= 30090 IEndB= 30090 NGot= 402653184 MDV= 400947730 LenX= 400947730 LenY= 400943689 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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 -14.016206 -9.951285 -9.950056 -9.948613 -9.918665 -0.836363 -0.755200 -0.670068 -0.557636 -0.488934 -0.420613 -0.393371 -0.372739 -0.346105 -0.332157 -0.301928 -0.295418 -0.244840 -0.084569 -0.016658 0.054450 0.080320 0.097990 0.104207 0.129565 0.144047 0.148105 0.211697 0.230414 0.232448 0.260294 0.276561 0.288116 0.316012 0.328549 0.357026 0.365644 0.404768 0.419050 0.442344 0.482789 0.559279 0.602109 0.602440 0.661598 0.823012 0.850591 0.896674 0.945338 1.024735 1.038147 1.115488 1.247494 1.277314 1.306588 22.305025 22.531252 22.589183 22.674135 31.475177 22.048250 15.950082 15.956193 15.957823 15.956677 2.210335 1.568418 1.492160 1.494954 1.173743 1.155605 0.940478 1.318848 1.138597 1.219500 1.959341 1.460484 1.336770 1.494655 1.764941 1.749631 0.928913 1.513661 1.144729 1.261327 0.918315 1.070588 1.097493 1.245696 1.309092 1.746005 1.320989 0.932792 1.348606 1.347765 1.504144 1.977837 1.389600 1.407183 1.802718 2.336813 2.516318 2.115981 2.000439 1.964975 3.686729 3.185296 3.201542 3.635781 2.518604 2.513882 2.734180 2.755599 2.627452 3.823649 57.408289 57.413049 57.386959 57.388674 80.061159 2.086765139755D+02 PT105S 2017-04-26T18:22:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 N C C C C H H H H H 0.001783 -0.719485 -0.094050 -0.233130 -0.177869 0.240513 0.230557 0.240518 0.254248 0.256914 0.00000 -0.83636 -0.75520 -0.67007 -0.55764 -0.48893 -0.42061 -0.39337 -0.37274 -0.34611 -0.33216 -0.30193 -0.29542 -0.24484 -0.08457 -0.01666 0.05445 0.08032 0.09799 0.10421 0.12957 0.14405 0.14810 0.21170 0.23041 0.23245 0.26029 0.27656 0.28812 0.31601 0.32855 0.35703 0.36564 0.40477 0.41905 0.44234 0.48279 0.55928 0.60211 0.60244 0.66160 0.82301 0.85059 0.89667 0.94534 1.02474 1.03815 1.11549 1.24749 1.27731 1.30659 22.30503 22.53125 22.58918 22.67413 31.47518 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 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 -14.01621 -9.95129 -9.95006 -9.94861 -9.91866 -0.83636 -0.75520 -0.67007 -0.55764 -0.48893 -0.42061 -0.39337 -0.37274 -0.34611 -0.33216 -0.30193 -0.29542 -0.24484 -0.08457 -0.01666 0.05445 0.08032 0.09799 0.10421 0.12957 0.14405 0.14810 0.21170 0.23041 0.23245 0.26029 0.27656 0.28812 0.31601 0.32855 0.35703 0.36564 0.40477 0.41905 0.44234 0.48279 0.55928 0.60211 0.60244 0.66160 0.82301 0.85059 0.89667 0.94534 1.02474 1.03815 1.11549 1.24749 1.27731 1.30659 22.30503 22.53125 22.58918 22.67413 31.47518 0.59301 -0.00018 0.00003 0.00000 0.00000 -0.11087 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0.00000 -0.05686 -0.04552 0.00000 0.00000 -0.39542 0.00004 0.07566 0.13820 0.92474 -0.30170 0.00002 0.12168 -0.26301 0.78211 0.00019 0.11235 -0.00012 -1.81609 -1.56645 1.05239 0.00004 -1.70425 0.00006 -0.01511 -2.12977 -0.73039 -2.22359 -1.87621 -0.00401 -0.19603 0.27258 -0.94383 -0.92492 1.23305 -0.49555 0.00002 -0.24408 -4.03903 -1.46262 1.41407 -0.06235 0.00193 -0.00863 0.03079 0.04413 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 1.16045 0.82963 0.95494 0.75393 1.04493 0.82895 0.82700 0.16912 0.21980 0.23670 1.17420 0.81440 0.72737 0.71007 0.87276 0.93256 0.92550 0.12769 0.21894 0.21260 1.17454 0.81416 0.76976 0.47419 0.90688 0.94171 0.69619 -0.01159 0.10428 0.21381 1.17436 0.81427 0.75511 0.45883 0.86623 0.94634 0.81829 0.03952 0.09493 0.25043 1.17464 0.81385 0.79243 0.30975 0.94101 0.78802 0.78815 0.12533 0.22223 0.20483 0.50412 0.25664 0.50908 0.26048 0.50412 0.25664 0.51255 0.24219 0.50739 0.24277 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 N C C C C H H H H H -0.025437 -0.716089 -0.083918 -0.218313 -0.160249 0.239238 0.230434 0.239238 0.245251 0.249846 0.00000 -1.89435945e+00 2.01798699e-01 -7.95000459e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8150 0.5129 -0.0002 4.8422 -36.0850 -27.1519 -31.0505 1.8355 -0.0003 -0.0003 -4.6559 4.2772 0.3787 1.8355 -0.0003 -0.0003 -26.9381 1.1370 0.0005 2.2604 1.9050 -0.0011 3.8729 -1.0963 -0.0003 0.0002 -711.5778 -59.4528 -38.8199 12.9857 -0.0107 -2.2804 0.0002 -0.0077 0.0017 -117.8997 -110.0779 -18.5479 0.0009 -0.0019 1.8756 0 -209.8466346 2.43E-9 4.82E-4 -3.4615337,3.179998,0.2815357,1.3646334,-0.000208,-0.0002429 C01 [X(C4H5N1)] -1.8943595 0.2017987 -0.0000795 @ -0.001642656 0.000535442 -0.000001367 -0.000118162 -0.000003011 0.000000458 -0.000149434 -0.000298582 -0.000000938 0.000367215 0.000357153 -0.000003324 0.001703095 -0.000568631 0.000003279 -0.000087132 0.000124661 -0.000155115 0.000034449 -0.000366698 0.000000149 -0.000086422 0.000124569 0.000155339 -0.000047520 0.000306663 0.000000507 0.000026566 -0.000211565 0.000001012 62.0495 AuxInfo=1/0/N:2,3,4,5,1/CRV:2.3,3.3,4.2,5.1/rA:10N1CC3C3C2HHHHH/rB:;s2;s3;s1s4;s2;s2;s2;s3;s4;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000020913 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C4H5N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 62.0495 0 1 AuxInfo=1/0/N:2,3,4,5,1/CRV:2.3,3.3,4.2,5.1/rA:10N1CC3C3C2HHHHH/rB:;s2;s3;s1s4;s2;s2;s2;s3;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19446.inp" -scrdir="/scratch/" chk=000020913-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 000020913 1 2 3 4 5 6 7 8 9 10 14 12 12 12 12 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 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 (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| 0.001704 0.000482 0.006473 0.001877 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.118513e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 136.2582157067 60 140 60 18 18 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:2,3,4,5,1/CRV:2.3,3.3,4.2,5.1/rA:10N1CC3C3C2HHHHH/rB:;s2;s3;s1s4;s2;s2;s2;s3;s4;/rC:;;;;;;;;;; 0.000000 5.031599 0.000000 3.578535 1.504932 0.000000 2.633632 2.539700 1.365845 0.000000 1.198566 3.870523 2.465235 1.435200 0.000000 5.616425 1.107486 2.159003 3.264373 4.502681 0.000000 5.325099 1.103571 2.175493 2.693022 4.126672 1.794161 0.000000 5.616422 1.107487 2.159007 3.264374 4.502672 1.774686 1.794160 0.000000 3.573608 2.231360 1.099523 2.124153 2.690118 2.590970 3.140810 2.590968 0.000000 3.262681 2.788381 2.143286 1.097813 2.157687 3.561688 2.481470 3.561678 3.106919 0.000000 C4H5N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:2,3,4,5,1/CRV:2.3,3.3,4.2,5.1/rA:10N1CC3C3C2HHHHH/rB:;s2;s3;s1s4;s2;s2;s2;s3;s4;/rC:;;;;;;;;;; 37.8058529 2.2194920 2.1243883 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= 820 NPrTT= 4215 LenC2= 804 LenP2D= 3223. LDataN: DoStor=T MaxTD1= 2 Len= 12 GSVD: received Info= 1 from GESDD. NBasis= 60 RedAO= T EigKep= 3.31D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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= 60 60 60 60 60 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -209.760934259177 -209.764723967230 -0.003789708053 -209.798584259770 -0.033860292540 -209.723185565139 0.075398694631 -209.841822879201 -0.118637314062 -209.846431142364 -0.004608263162 -209.846625738676 -0.000194596312 -209.846631476666 -0.000005737990 -209.846635072688 -0.000003596022 -209.846634997257 0.000000075430 -209.846635082359 -0.000000085102 -209.846635096681 -0.000000014322 -209.846635097098 -0.000000000417 -209.846635097108 -0.000000000010 -209.846635097111 -0.000000000003 -209.846635097113 -0.000000000002 -209.846635097 16 2.086765109595e+02 -7.598026490664e+02 2.050212873030e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2587337. IVT= 30190 IEndB= 30190 NGot= 939524096 MDV= 937818542 LenX= 937818542 LenY= 937814501 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= 1830 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 939523932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2558560. 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.29D-15 3.03D-09 XBig12= 2.06D+02 1.25D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.29D-15 3.03D-09 XBig12= 1.62D+02 4.20D+00. 30 vectors produced by pass 2 Test12= 2.29D-15 3.03D-09 XBig12= 5.76D-01 2.08D-01. 30 vectors produced by pass 3 Test12= 2.29D-15 3.03D-09 XBig12= 2.47D-04 3.16D-03. 14 vectors produced by pass 4 Test12= 2.29D-15 3.03D-09 XBig12= 3.44D-08 5.88D-05. 2 vectors produced by pass 5 Test12= 2.29D-15 3.03D-09 XBig12= 4.64D-12 3.25D-07. 1 vectors produced by pass 6 Test12= 2.29D-15 3.03D-09 XBig12= 5.04D-16 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 137 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.015 -2.820 38.025 0.001 0.001 26.181 175.051 -10.104 65.666 0.003 0.002 37.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT77.900S 2017-04-26T18:23:29.000+02:00 -14.01621 -9.95129 -9.95006 -9.94861 -9.91866 -0.83636 -0.75520 -0.67007 -0.55764 -0.48893 -0.42061 -0.39337 -0.37274 -0.34611 -0.33216 -0.30193 -0.29542 -0.24484 -0.08457 -0.01666 0.05445 0.08032 0.09799 0.10421 0.12957 0.14405 0.14810 0.21170 0.23041 0.23245 0.26029 0.27656 0.28812 0.31601 0.32855 0.35703 0.36564 0.40477 0.41905 0.44234 0.48279 0.55928 0.60211 0.60244 0.66160 0.82301 0.85059 0.89667 0.94534 1.02474 1.03815 1.11549 1.24749 1.27731 1.30659 22.30503 22.53125 22.58918 22.67414 31.47518 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 N C C C C H H H H H -0.025438 -0.716089 -0.083920 -0.218312 -0.160249 0.239239 0.230434 0.239238 0.245251 0.249846 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 N C C C C -0.025438 -0.007178 0.161331 0.031535 -0.160249 0.00000 1.89346641e+00 2.09999329e-01 7.96260873e-05 8.20148603e+01 -2.82007963e+00 3.80252998e+01 1.27747144e-03 9.85346933e-04 2.61807255e+01 -0.0007 0.0001 0.0005 3.8998 15.8122 39.2458 171.0783 176.3861 189.9417 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 171.0722 176.3832 189.8359 387.7655 482.8326 546.8868 805.1716 898.3483 969.6612 1033.1922 1047.2600 1122.4860 1281.4199 1297.9930 1396.5877 1456.1985 1464.9506 1652.5120 2165.9470 2970.6549 3045.4510 3086.4394 3115.0907 3125.4374 3.0094 4.7833 1.2243 3.2560 4.4661 6.8137 1.6739 1.7927 1.0645 3.2906 1.5917 2.3289 1.3080 1.2380 1.2257 1.0467 1.0714 5.6479 12.5106 1.0370 1.0962 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0.09 -0.16 -0.77 0.00 0.10 0.51 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.00 0.01 0.07 0.00 0.00 0.00 0.00 0.03 -0.02 -0.05 -0.02 -0.14 0.00 0.03 -0.02 0.05 -0.10 -0.49 0.00 -0.15 -0.83 0.00 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 7 6 6 6 6 1 1 1 1 1 14.00307 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 67.04220 47.73708 813.13255 849.53452 1.0 -0.00252 -2.0E-5 0.00252 1.0 -9.0E-5 2.0E-5 9.0E-5 1.0 asymmetric 1 1.81439 0.10652 0.10195 37.80585 2.21949 2.12439 202704.7 246.13 253.78 273.13 557.91 694.69 786.85 1158.46 1292.52 1395.12 1486.53 1506.77 1615.01 1843.68 1867.52 2009.38 2095.14 2107.73 2377.59 3116.31 4274.10 4381.72 4440.69 4481.92 4496.80 0.077206 0.082876 0.083820 0.048857 -209.769429 -209.763759 -209.762815 -209.797778 52.005 18.620 73.586 0.000 0.000 0.000 0.889 2.981 38.526 0.889 2.981 25.003 50.228 12.658 10.057 1 0.626 1.878 2.424 2 0.628 1.871 2.366 3 0.633 1.854 2.229 4 0.756 1.496 1.009 5 0.839 1.288 0.702 6 0.902 1.147 0.551 0.336874e-22 -22.472532 -51.744918 0.109585e+14 13.039750 30.025135 0.240184e-34 -34.619455 -79.714242 1 0.117760e+01 0.070999 0.163482 2 0.114013e+01 0.056953 0.131139 3 0.105434e+01 0.022982 0.052919 4 0.463728e+00 -0.333737 -0.768457 5 0.345544e+00 -0.461497 -1.062636 6 0.287813e+00 -0.540890 -1.245444 0.781317e+01 0.892827 2.055811 1 0.177936e+01 0.250263 0.576251 2 0.174494e+01 0.241782 0.556723 3 0.166689e+01 0.221908 0.510962 4 0.118194e+01 0.072596 0.167158 5 0.110778e+01 0.044455 0.102361 6 0.107692e+01 0.032183 0.074105 0.100000e+01 0.000000 0.000000 0.215763e+08 7.333978 16.887107 0.650048e+05 4.812946 11.082217 000020913 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8127 0.5338 0.0002 4.8422 -37.9179 -27.1754 -31.0505 -2.0102 -0.0003 0.0003 -5.8699 4.8725 0.9975 -2.0102 -0.0003 0.0003 48.2303 1.6761 -0.0001 2.9983 3.0451 0.0014 2.0962 -0.8966 0.0005 0.0002 -740.1389 -59.4631 -38.8200 -16.2581 -0.0116 0.7299 -0.0003 -0.0076 -0.0017 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