Gaussian 09 GINC-KIMIK2089 EGARCIAP opt freq EM64L-G09RevD.01 6-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 10 10 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FTS #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 58.016200000000005 1 1 AuxInfo=1/0/N:1;2;4;7;3;5;6;8;9;10/rA:10nC0N0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;/rC:-1.9574,-.5473,-.157;-1.8923,.5877,-.5078;-1.5881,-1.4127,.3817;.2101,.1192,.9713;1.0646,.0747,.4932;.3978,.5555,1.8078;2.5223,-.0857,-.4826;2.9424,.6532,-.9327;3.2199,-.7172,-.2836;-2.9052,-.2508,-.8793; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23368.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd 6-31+g(d, 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/5=1,8=7,11=1,14=-1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq 1 2 3 4 5 6 7 8 9 10 12 14 1 16 1 1 16 1 1 1 12.0000000 14.0030740 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 2 1 0 1 1 0 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) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 1 3 4 4 5 7 7 2 3 4 10 4 5 6 7 8 9 1.1897 1.0842 2.5329 1.228 2.4347 0.9802 0.9619 1.7615 0.9617 0.9618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 2 2 2 3 4 1 1 3 3 5 5 5 8 1 1 1 1 1 4 4 4 4 4 7 7 7 3 4 10 10 10 5 6 5 6 6 8 9 9 152.7858 80.4151 68.8045 138.4094 149.2019 121.1194 132.3512 119.8156 129.7961 105.9424 123.4191 123.0502 106.527 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A14 A15 4 4 5 5 7 7 10 10 -1 -2 175.0882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.4265 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 2 2 10 10 1 1 3 3 6 6 1 1 1 1 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 6 5 6 8 9 8 9 8 9 -85.774 84.1093 -83.8408 86.0425 98.3552 -112.541 126.621 -84.2751 -74.278 74.8259 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 7.00e-02 1.00e-07 1.00e-06 45 100 0.10000e-02 0.10000e-05 F 10 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. NBasis= 106 RedAO= T EigKep= 2.65D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Berny optimization. saddle point Step number 40 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.11218 0.00064 0.00160 0.00243 0.00303 0.00532 0.00744 0.01026 0.01263 0.01936 0.01956 0.03565 0.03843 0.07043 0.07692 0.10241 0.25201 0.33636 0.49443 0.52810 0.55650 0.56017 0.56574 1.09898 3.287647932e-14 0.00000000e+00 Linear search 1 2 0.00002459 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 2.24516 2.05443 4.91538 2.38262 5.83659 1.86335 1.82068 3.23308 1.81774 1.81804 2.88512 1.02906 1.12856 2.26951 2.15755 2.12376 2.24457 2.14699 2.27397 1.85868 2.18526 2.13631 1.86281 3.07746 3.20658 -1.39864 1.33952 -1.38636 1.35180 1.74239 -1.88695 2.13804 -1.49130 -1.08442 1.56942 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 0.00000 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 -0.00006 -0.00001 -0.00008 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00004 -0.00001 0.00005 0.00000 0.00006 0.00000 0.00006 0.00000 0.00000 -0.00006 -0.00001 -0.00008 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00004 -0.00001 0.00005 0.00000 0.00006 0.00000 0.00006 2.24516 2.05443 4.91533 2.38261 5.83651 1.86335 1.82068 3.23305 1.81774 1.81804 2.88513 1.02909 1.12855 2.26950 2.15758 2.12376 2.24457 2.14699 2.27396 1.85868 2.18527 2.13633 1.86281 3.07749 3.20659 -1.39862 1.33952 -1.38638 1.35175 1.74238 -1.88690 2.13804 -1.49124 -1.08442 1.56948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000067 0.000025 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.145763e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 1 3 4 4 5 7 7 2 3 4 10 4 5 6 7 8 9 1.1881 1.0872 2.6011 1.2608 3.0886 0.986 0.9635 1.7109 0.9619 0.9621 -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|-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 2 2 2 3 4 1 1 3 3 5 5 5 8 1 1 1 1 1 4 4 4 4 4 7 7 7 3 4 10 10 10 5 6 5 6 6 8 9 9 165.305 58.9607 64.6614 130.0333 123.6187 121.6823 128.6045 123.0133 130.2886 106.4945 125.2064 122.4017 106.7313 -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 A14 4 5 7 10 -1 176.3255 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 2 2 10 10 1 1 3 3 6 1 1 1 1 4 4 4 4 4 4 4 4 4 7 7 7 7 7 5 6 5 6 8 9 8 9 8 -80.1363 76.7487 -79.4328 77.4523 99.8318 -108.1143 122.5007 -85.4454 -62.1329 -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 Grimme-D2 -0.0022180111 0 0 0 0 0 0 0 0 0 0 58.016200000000005 AuxInfo=1/0/N:1;2;4;7;3;5;6;8;9;10/rA:10nC0N0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;/rC:-1.9574,-.5473,-.157;-1.8923,.5877,-.5078;-1.5881,-1.4127,.3817;.2101,.1192,.9713;1.0646,.0747,.4932;.3978,.5555,1.8078;2.5223,-.0857,-.4826;2.9424,.6532,-.9327;3.2198,-.7172,-.2836;-2.9052,-.2508,-.8793; 0.000000 1.189747 0.000000 1.084210 2.210271 0.000000 2.532878 2.612934 2.434715 0.000000 3.153154 3.163629 3.043301 0.980169 0.000000 3.259370 3.256917 3.138658 0.961924 1.550475 0.000000 4.515180 4.465704 4.404910 2.738978 1.761466 3.189149 0.000000 5.103997 4.853735 5.149814 3.372768 2.427710 3.740957 0.961745 0.000000 5.181598 5.280806 4.903333 3.366444 2.423971 3.736045 0.961773 1.541497 0.000000 1.228000 1.366390 2.162183 3.642380 4.212995 4.333631 5.444471 5.917274 6.171598 0.000000 12.5718485 2.0879404 1.9577943 -1.27674 -1.26442 -0.95409 -0.87188 -0.78211 -0.77845 -0.77405 -0.74695 -0.66130 -0.62270 -0.56431 -0.55887 -0.27427 -0.20127 -0.12500 -0.07387 -0.04905 -0.03472 -0.03007 0.00181 0.02958 0.03981 0.05806 0.07488 0.07950 0.09803 0.10913 0.12303 0.14027 0.16439 0.17252 0.18984 0.19797 0.21150 0.25762 0.27065 0.31863 0.49009 0.49644 0.61832 0.67745 0.70225 0.75958 0.76672 0.87971 0.89214 0.91061 0.92927 0.96797 1.01964 1.03531 1.04544 1.07505 1.09878 1.12349 1.13503 1.17836 1.21055 1.27332 1.30361 1.37551 1.41606 1.43990 1.46581 1.52464 1.54168 1.55808 1.59524 1.65144 1.65345 1.72059 1.94861 2.04052 2.12000 2.17686 2.18359 2.20888 2.26146 2.30918 2.34419 2.46611 2.52667 2.56636 2.57070 2.58526 2.60450 2.63595 2.67698 2.74348 2.96264 2.97780 2.98400 3.28658 3.35209 3.36064 3.46374 3.58593 3.81767 4.08233 4.18074 4.46151 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C N H O H H O H H H 0.093724 0.148532 0.366491 -0.829905 0.466480 0.406068 -0.787219 0.403244 0.404626 0.327959 1.00000 -4.0808 -2.0143 -0.7151 4.6067 14.3627 -18.9392 -18.7418 6.1595 2.4118 0.3243 22.1355 -11.1664 -10.9691 6.1595 2.4118 0.3243 9.8939 -5.5520 8.0875 3.2716 -13.6366 -22.4593 1.8086 4.6129 1.3360 -3.2101 -177.1137 -41.5321 -64.1917 12.8274 -0.2646 8.9800 -1.5955 3.9803 6.8873 -71.9504 -82.3845 -19.4036 -7.4105 -6.2090 8.9563 0 0 0 0 0 0 0 0 0 0 58.016200000000005 AuxInfo=1/0/N:1;2;4;7;3;5;6;8;9;10/rA:10nC0N0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;/rC:-1.981,-.6971,-.0803;-1.5519,.3829,-.3273;-2.1472,-1.6994,.3065;.249,.1327,.9706;1.0977,.11,.4693;.3772,.7517,1.6977;2.5115,-.0253,-.4847;2.9255,.696,-.968;3.2054,-.6628,-.2905;-2.6721,-.0124,-.8823; 0.000000 1.188088 0.000000 1.087157 2.256599 0.000000 2.601108 2.233918 3.088591 0.000000 3.229885 2.780219 3.718902 0.986042 0.000000 3.289577 2.820999 3.783665 0.963464 1.562052 0.000000 4.560459 4.086913 5.013221 2.694806 1.710874 3.149896 0.000000 5.177152 4.533862 5.752821 3.352542 2.397901 3.688236 0.961907 0.000000 5.190787 4.871013 5.484642 3.311133 2.369947 3.735291 0.962064 1.543909 0.000000 1.260828 1.311135 2.129548 3.462223 4.006654 4.066736 5.198844 5.642890 5.942893 0.000000 13.7015843 2.2227603 2.0954242 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= 106 106 106 106 106 MxSgAt= 10 MxSgA2= 10. 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. NBasis= 106 RedAO= T EigKep= 2.21D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 10 MxSgA2= 10. 1 Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111 Direct CPHF calculation. 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= 2952789806 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=33095016. 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= 5671 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= 0. 27 vectors produced by pass 0 Test12= 4.58D-15 3.03D-09 XBig12= 7.39D-02 1.14D-01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.58D-15 3.03D-09 XBig12= 8.20D-03 5.87D-02. 27 vectors produced by pass 2 Test12= 4.58D-15 3.03D-09 XBig12= 3.25D-04 4.97D-03. 27 vectors produced by pass 3 Test12= 4.58D-15 3.03D-09 XBig12= 4.17D-06 5.95D-04. 27 vectors produced by pass 4 Test12= 4.58D-15 3.03D-09 XBig12= 3.26D-08 4.32D-05. 27 vectors produced by pass 5 Test12= 4.58D-15 3.03D-09 XBig12= 1.62D-10 2.48D-06. 19 vectors produced by pass 6 Test12= 4.58D-15 3.03D-09 XBig12= 6.88D-13 1.51D-07. 4 vectors produced by pass 7 Test12= 4.58D-15 3.03D-09 XBig12= 2.67D-15 9.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 185 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 34.543 2.466 36.422 4.632 -3.051 27.799 -1.60551809e+00 -7.92472802e-01 -2.81343719e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 6 7 1 8 1 1 8 1 1 1 0.025474576 0.019866013 0.009748355 -0.013751104 -0.016651687 -0.003369875 -0.005598740 -0.010398628 -0.000112008 -0.005159523 0.000225427 -0.002502950 0.002529852 -0.000738387 -0.001210526 -0.000015007 -0.000207249 0.001102391 -0.001188539 0.000311799 0.000783881 0.000120386 0.000098625 -0.000157457 0.000112612 -0.000242425 -0.000054087 -0.002524512 0.007736511 -0.004227726 0.025474576 0.007926357 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -246.455322709055 -246.455420429635 -0.000097720580 -246.455425565073 -0.000005135438 -246.455425724972 -0.000000159899 -246.455425782056 -0.000000057085 -246.455425783489 -0.000000001433 -246.455425783990 -0.000000000501 -246.455425784039 -0.000000000049 -246.455425784049 -0.000000000010 -246.455425784051 -0.000000000002 -246.455425784 10 2.442543896765e+02 -8.014539964835e+02 1.956435695359e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=33146996. IVT= 53762 IEndB= 53762 NGot= 2952790016 MDV= 2920570343 LenX= 2920570343 LenY= 2920558666 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT1918.400S Fri Dec 6 10:23:46 2024 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 7 C N O O 0.788175 0.148532 0.042643 0.020650 1.00000 -1.28048 -1.26657 -0.95428 -0.85759 -0.78742 -0.78180 -0.76691 -0.73640 -0.66289 -0.62094 -0.56560 -0.56148 -0.23064 -0.19233 -0.12870 -0.08082 -0.04789 -0.03280 -0.02176 -0.00187 0.02397 0.03890 0.05916 0.07112 0.08396 0.10582 0.11519 0.12559 0.14363 0.15804 0.17522 0.19000 0.20512 0.21874 0.26146 0.29605 0.34980 0.49174 0.50018 0.59334 0.70040 0.73674 0.76719 0.79893 0.88376 0.91337 0.92136 0.94875 0.97104 1.01867 1.03603 1.04583 1.07425 1.10593 1.11763 1.13840 1.14855 1.21228 1.27266 1.32942 1.37319 1.41625 1.43835 1.46364 1.53058 1.53670 1.56474 1.60504 1.69417 1.69896 1.85903 1.93658 2.01000 2.10817 2.16852 2.17798 2.21603 2.28237 2.32174 2.37434 2.46240 2.53821 2.56427 2.57667 2.60650 2.61208 2.63637 2.71199 2.84022 2.89833 2.95200 2.98016 3.28188 3.35757 3.40287 3.45931 3.60068 3.92245 4.09421 4.22605 4.51738 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C N H O H H O H H H 0.143693 0.046822 0.361925 -0.780024 0.478415 0.406269 -0.788118 0.404877 0.406411 0.319728 1.00000 -1.58841338e+00 -7.68122091e-01 -2.86446898e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0373 -1.9524 -0.7281 4.5433 14.2328 -16.9038 -19.4183 7.5707 0.8884 0.3904 21.5960 -9.5407 -12.0552 7.5707 0.8884 0.3904 9.1084 -4.9408 2.1956 -3.2553 -14.9085 -20.5720 0.5935 7.3506 1.4209 -1.1174 -171.0167 -34.2223 -63.0488 3.0413 -7.5903 4.3617 -3.7770 10.4586 5.1950 -53.1568 -76.7727 -16.8424 -15.4132 -4.9125 2.3659 0 -246.4554258 4.212E-9 5.457E-6 16.0560625,-7.0932994,-8.9627631,5.6285978,0.6604916,0.2902673 C01 [X(C1H6N1O2)] -1.7029092 -0.6893092 -0.3645983 -0.000001569 -0.000000813 0.000001415 0.000001559 -0.000000057 -0.000009294 -0.000001282 0.000003895 0.000008906 -0.000001823 0.000007048 -0.000000885 -0.000000586 0.000003573 -0.000001317 -0.000002764 0.000014351 -0.000007305 0.000000672 -0.000005895 0.000004228 0.000002250 -0.000010215 -0.000002037 0.000000274 -0.000004726 0.000010109 0.000003269 -0.000007161 -0.000003819 58.016200000000005 AuxInfo=1/0/N:1;2;4;7;3;5;6;8;9;10/rA:10nC0N0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;/rC:-1.981,-.6971,-.0803;-1.5519,.3829,-.3273;-2.1472,-1.6994,.3065;.249,.1327,.9706;1.0977,.11,.4693;.3772,.7517,1.6977;2.5115,-.0253,-.4847;2.9255,.696,-.968;3.2054,-.6628,-.2905;-2.6721,-.0124,-.8823; Gaussian 09 GINC-KIMIK2089 EGARCIAP opt freq EM64L-G09RevD.01 RwB97XD 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 58.016200000000005 AuxInfo=1/0/N:1;2;4;7;3;5;6;8;9;10/rA:10nC0N0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;/rC:-1.981,-.6971,-.0803;-1.5519,.3829,-.3273;-2.1472,-1.6994,.3065;.249,.1327,.9706;1.0977,.11,.4693;.3772,.7517,1.6977;2.5115,-.0253,-.4847;2.9255,.696,-.968;3.2054,-.6628,-.2905;-2.6721,-.0124,-.8823; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 12 14 1 16 1 1 16 1 1 1 12.0000000 14.0030740 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 2 1 0 1 1 0 1 1 1 -3.6000000 -4.5500000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-23369.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 1 3 4 4 5 7 7 2 3 4 10 4 5 6 7 8 9 1.1881 1.0872 2.6011 1.2608 3.0886 0.986 0.9635 1.7109 0.9619 0.9621 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 2 2 2 3 4 1 1 3 3 5 5 5 8 1 1 1 1 1 4 4 4 4 4 7 7 7 3 4 10 10 10 5 6 5 6 6 8 9 9 165.305 58.9607 64.6614 130.0333 123.6187 121.6823 128.6045 123.0133 130.2886 106.4945 125.2064 122.4017 106.7313 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A14 A15 4 4 5 5 7 7 10 10 -1 -2 176.3255 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.7235 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 2 2 10 10 1 1 3 3 6 6 1 1 1 1 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 6 5 6 8 9 8 9 8 9 -80.1363 76.7487 -79.4328 77.4523 99.8318 -108.1143 122.5007 -85.4454 -62.1329 89.921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 7.00e-02 1.00e-07 1.00e-07 2 2 Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.11937 0.00057 0.00168 0.00222 0.00319 0.00573 0.00784 0.01110 0.01448 0.02035 0.02131 0.03826 0.03858 0.07117 0.07271 0.10300 0.25328 0.33008 0.47581 0.55427 0.55586 0.56318 0.56500 1.10124 A3 A2 A1 R4 A4 1 0.58145 -0.50582 -0.41604 -0.40070 -0.16534 R3 R1 A5 R8 D2 Angle between quadratic step and forces= 73.84 degrees. 1 2 0.00002163 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 2.24516 2.05443 4.91538 2.38262 5.83659 1.86335 1.82068 3.23308 1.81774 1.81804 2.88512 1.02906 1.12856 2.26951 2.15755 2.12376 2.24457 2.14699 2.27397 1.85868 2.18526 2.13631 1.86281 3.07746 3.20658 -1.39864 1.33952 -1.38636 1.35180 1.74239 -1.88695 2.13804 -1.49130 -1.08442 1.56942 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 0.00000 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 -0.00005 -0.00001 -0.00007 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00005 -0.00002 0.00004 -0.00001 0.00005 0.00000 0.00006 0.00000 0.00000 -0.00005 -0.00001 -0.00007 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00005 -0.00002 0.00004 -0.00001 0.00005 0.00000 0.00006 2.24516 2.05443 4.91534 2.38261 5.83652 1.86335 1.82068 3.23306 1.81774 1.81804 2.88513 1.02908 1.12855 2.26950 2.15757 2.12375 2.24457 2.14699 2.27397 1.85868 2.18528 2.13632 1.86281 3.07748 3.20660 -1.39862 1.33950 -1.38638 1.35174 1.74238 -1.88691 2.13803 -1.49126 -1.08442 1.56947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000065 0.000022 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.013947e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 1 3 4 4 5 7 7 2 3 4 10 4 5 6 7 8 9 1.1881 1.0872 2.6011 1.2608 3.0886 0.986 0.9635 1.7109 0.9619 0.9621 -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|-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 2 2 2 3 4 1 1 3 3 5 5 5 8 1 1 1 1 1 4 4 4 4 4 7 7 7 3 4 10 10 10 5 6 5 6 6 8 9 9 165.305 58.9607 64.6614 130.0333 123.6187 121.6823 128.6045 123.0133 130.2886 106.4945 125.2064 122.4017 106.7313 -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 A14 4 5 7 10 -1 176.3255 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 2 2 10 10 1 1 3 3 6 1 1 1 1 4 4 4 4 4 4 4 4 4 7 7 7 7 7 5 6 5 6 8 9 8 9 8 -80.1363 76.7487 -79.4328 77.4523 99.8318 -108.1143 122.5007 -85.4454 -62.1329 -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 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 10 10 10 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0022288841 0.000000 1.188088 0.000000 1.087157 2.256599 0.000000 2.601108 2.233918 3.088591 0.000000 3.229885 2.780219 3.718902 0.986042 0.000000 3.289577 2.820999 3.783665 0.963464 1.562052 0.000000 4.560459 4.086913 5.013221 2.694806 1.710874 3.149896 0.000000 5.177152 4.533862 5.752821 3.352542 2.397901 3.688236 0.961907 0.000000 5.190787 4.871013 5.484642 3.311133 2.369947 3.735291 0.962064 1.543909 0.000000 1.260828 1.311135 2.129548 3.462223 4.006654 4.066736 5.198844 5.642890 5.942893 0.000000 13.7015843 2.2227603 2.0954242 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. NBasis= 106 RedAO= T EigKep= 2.21D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -246.455425784051 -246.455425784 1 2.442543898597e+02 -8.014539961800e+02 1.956435690492e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=33146996. IVT= 53762 IEndB= 53762 NGot= 2952790016 MDV= 2920570343 LenX= 2920570343 LenY= 2920558666 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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= 2952789806 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=33095016. 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= 5671 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= 4.58D-15 3.03D-09 XBig12= 1.77D+01 2.36D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 4.58D-15 3.03D-09 XBig12= 1.68D+00 3.13D-01. 30 vectors produced by pass 2 Test12= 4.58D-15 3.03D-09 XBig12= 4.07D-02 4.55D-02. 30 vectors produced by pass 3 Test12= 4.58D-15 3.03D-09 XBig12= 4.57D-04 6.40D-03. 30 vectors produced by pass 4 Test12= 4.58D-15 3.03D-09 XBig12= 3.23D-06 3.36D-04. 30 vectors produced by pass 5 Test12= 4.58D-15 3.03D-09 XBig12= 1.37D-08 1.75D-05. 18 vectors produced by pass 6 Test12= 4.58D-15 3.03D-09 XBig12= 7.04D-11 1.27D-06. 3 vectors produced by pass 7 Test12= 4.58D-15 3.03D-09 XBig12= 2.59D-13 7.32D-08. 1 vectors produced by pass 8 Test12= 4.58D-15 3.03D-09 XBig12= 9.59D-16 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 202 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 34.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 44.578 4.997 29.728 7.138 -0.396 28.564 39.848 6.046 35.321 6.015 -1.871 28.648 (Enter /mnt/data/applications/G09/g09/l716.exe) PT171.700S Fri Dec 6 10:24:09 2024 -1.28048 -1.26657 -0.95428 -0.85759 -0.78742 -0.78180 -0.76691 -0.73640 -0.66289 -0.62094 -0.56560 -0.56148 -0.23064 -0.19233 -0.12870 -0.08082 -0.04789 -0.03280 -0.02176 -0.00187 0.02397 0.03890 0.05916 0.07112 0.08396 0.10582 0.11519 0.12559 0.14363 0.15804 0.17522 0.19000 0.20512 0.21874 0.26146 0.29605 0.34980 0.49174 0.50018 0.59334 0.70040 0.73674 0.76719 0.79893 0.88376 0.91337 0.92136 0.94875 0.97104 1.01867 1.03603 1.04583 1.07425 1.10593 1.11763 1.13840 1.14855 1.21228 1.27266 1.32942 1.37319 1.41625 1.43835 1.46364 1.53058 1.53670 1.56474 1.60504 1.69417 1.69896 1.85903 1.93658 2.01000 2.10817 2.16852 2.17798 2.21603 2.28237 2.32174 2.37434 2.46240 2.53821 2.56427 2.57667 2.60650 2.61208 2.63637 2.71199 2.84022 2.89833 2.95200 2.98016 3.28188 3.35757 3.40287 3.45931 3.60068 3.92245 4.09421 4.22605 4.51738 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C N H O H H O H H H 0.143693 0.046822 0.361925 -0.780024 0.478415 0.406269 -0.788118 0.404877 0.406411 0.319728 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 7 C N O O 0.825347 0.046822 0.104661 0.023171 1.00000 -1.58841340e+00 -7.68122065e-01 -2.86446928e-01 4.45783901e+01 4.99676841e+00 2.97284645e+01 7.13816998e+00 -3.96150496e-01 2.85637378e+01 -835.8497 -11.8293 -2.8991 -0.0016 -0.0013 0.0007 11.0401 48.5970 79.8187 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 -835.8497 48.5754 79.6853 144.8537 181.1520 252.3846 291.1867 322.5724 384.6586 415.1680 450.2823 561.9579 791.6550 902.0723 970.2050 1643.9091 1677.0283 2064.2039 2416.0304 3302.5983 3468.8084 3889.6842 3929.2330 4000.9866 1.6452 5.1994 3.3412 1.0384 2.9228 3.3331 1.2263 1.0914 3.9501 1.1667 1.0978 1.1097 1.3449 1.0604 1.1601 1.0847 1.0770 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