Gaussian 09 GINC-KIMIK2168 EGARCIAP opt freq calcfc EM64L-G09RevD.01 29-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 23 23 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FOpt #p opt=(calcfc,maxstep=9) freq=noraman wb97xd 6-31+g(d,p)nosymm scf=(xqc,maxcyc=1024) 122.05839999999999 1 1 AuxInfo=1/0/N:1;6;12;15;20;2;3;9;19;4;5;7;8;10;11;13;14;16;17;18;21;22;23/rA:23nC0N0O0H0H0C0H0H0O0H0H0C0H0H0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1657,-.3731,.1434;.7567,.315,.7056;2.1245,-.2035,.2491;2.6586,.6703,-.0059;2.5283,-.5739,1.0525;-1.5439,.0862,.5436;-2.1438,-.8043,.7609;-1.4992,.7016,1.4445;3.3729,1.8569,-.2937;3.0919,2.7207,.0284;3.9697,1.9789,-1.0401;-.0139,-1.5502,-.7752;-.9026,-1.6018,-1.4089;.8559,-1.4221,-1.4217;.1102,-2.8554,.0337;-.739,-2.9951,.7072;.137,-3.7016,-.6548;1.0276,-2.8761,.6278;-2.1784,.8242,-.5041;-3.363,1.5011,-.0646;-3.1205,2.2352,.7116;-3.7532,2.0087,-.944;-4.1017,.7827,.3072; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16690.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p opt=(calcfc,maxstep=9) freq=noraman wb97xd 6-31+g(d,p) nosymm scf=( 1/8=9,10=4,14=-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=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 1/8=9,10=4,14=-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=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 1/8=9,14=-1,18=20,19=15,26=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 calcfc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 14 16 1 1 12 1 1 16 1 1 12 1 1 12 1 1 1 16 12 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 6 6 6 9 9 12 12 12 15 15 15 19 20 20 20 2 6 12 3 4 5 9 7 8 19 10 11 13 14 15 16 17 18 20 21 22 23 1.2808 1.5069 1.5008 1.5324 1.0554 0.9725 1.4146 1.0955 1.0919 1.43 0.9637 0.9634 1.0928 1.0913 1.5406 1.0928 1.0912 1.0931 1.4334 1.0955 1.0878 1.0955 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|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 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 10 1 1 1 13 13 14 12 12 12 16 16 17 6 19 19 19 21 21 22 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 19 20 20 20 20 20 20 6 12 12 3 4 5 5 7 8 19 8 19 19 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 20 21 22 23 22 23 23 112.228 128.1099 119.6196 109.2884 104.0969 104.6831 107.7506 107.8005 110.7049 111.6235 108.4799 108.7728 109.3762 122.452 125.2139 109.0299 108.0388 110.5591 110.5641 108.0686 109.2723 110.2652 111.6708 109.1263 111.6536 107.9851 108.3512 107.9169 112.6896 110.5342 105.6004 110.5829 109.8499 110.382 109.786 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|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|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 A36 A37 3 3 4 4 9 9 21 21 -1 -2 179.4933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.6784 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 6 12 2 2 2 12 12 12 2 2 2 6 6 6 1 1 2 2 5 5 1 7 8 1 1 1 13 13 13 14 14 14 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 12 12 12 12 12 12 12 12 12 19 19 19 2 2 6 6 6 6 6 6 12 12 12 12 12 12 3 3 9 9 9 9 19 19 19 15 15 15 15 15 15 15 15 15 20 20 20 3 3 7 8 19 7 8 19 13 14 15 13 14 15 4 5 10 11 10 11 20 20 20 16 17 18 16 17 18 16 17 18 21 22 23 -179.7871 2.6238 -135.4829 -16.9769 105.12 42.3352 160.8411 -77.0619 -154.3633 -36.2951 86.1038 28.2039 146.2722 -91.3289 132.869 -114.1295 17.8196 -140.1144 -92.3827 109.6834 -168.0559 73.1241 -45.1975 56.1005 175.4061 -65.3837 -62.6859 56.6197 175.8299 178.6712 -62.0232 57.187 61.9081 -179.3381 -60.6347 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|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|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 9.00e-02 1.00e-07 1.00e-06 104 138 0.10000e-02 0.10000e-05 F 23 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= 241 RedAO= T EigKep= 2.96D-05 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 Berny optimization. local minimum Step number 26 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00080 0.00195 0.00260 0.00357 0.00415 0.00509 0.00643 0.02052 0.02376 0.02540 0.03219 0.03655 0.04184 0.04478 0.04690 0.04764 0.04978 0.05095 0.06033 0.07345 0.07548 0.08860 0.08890 0.09239 0.10433 0.10522 0.11462 0.11537 0.12640 0.13379 0.13713 0.14025 0.14909 0.16793 0.18545 0.19055 0.19345 0.21004 0.23351 0.23920 0.25536 0.29421 0.32413 0.32507 0.33144 0.33689 0.33985 0.34345 0.34671 0.34682 0.35086 0.35419 0.35581 0.35685 0.36016 0.37401 0.43680 0.47187 0.51704 0.55104 0.55787 0.73739 -1.32795157e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2.41596 2.86746 2.82672 2.89444 1.98974 1.83673 2.68571 2.08552 2.07576 2.63544 1.82105 1.82051 2.07060 2.05861 2.90442 2.06330 2.06245 2.06593 2.68513 2.07283 2.05784 2.07376 1.94046 2.27246 2.07025 1.91563 1.83593 1.80760 1.88931 1.86816 1.92541 1.86826 1.88272 1.95262 1.96460 2.13928 2.17601 1.90067 1.84152 1.92977 1.95536 1.89570 1.90284 1.93528 1.94405 1.90177 1.94813 1.88078 1.90360 1.88331 1.97017 1.93678 1.85980 1.93427 1.91000 1.91089 1.91135 3.13421 3.11655 3.09990 -0.03610 -1.80872 0.23528 2.37825 1.32800 -2.91118 -0.76821 -2.06308 -0.01656 2.15177 1.08446 3.13098 -0.98388 1.98878 -2.31281 0.28106 -2.43759 -1.63561 1.92893 3.09956 1.05826 -1.06520 1.08801 -3.12263 -1.04446 -0.94364 1.12891 -3.07611 -3.02992 -0.95738 1.12079 1.06060 3.13856 -1.06642 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00006 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00000 0.00001 0.00001 -0.00007 -0.00006 -0.00006 -0.00007 -0.00005 -0.00006 0.00006 0.00005 0.00006 0.00006 0.00005 0.00006 0.00002 0.00001 0.00000 -0.00028 0.00002 -0.00026 0.00000 0.00000 0.00000 0.00009 0.00008 0.00009 0.00009 0.00008 0.00009 0.00010 0.00009 0.00010 0.00011 0.00012 0.00011 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 -0.00005 -0.00004 0.00028 0.00011 0.00026 0.00009 0.00004 0.00004 0.00004 0.00002 0.00003 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00006 0.00007 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00009 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 0.00009 0.00008 0.00009 0.00008 0.00007 0.00008 -0.00003 -0.00003 0.00027 -0.00017 0.00028 -0.00017 0.00004 0.00005 0.00004 0.00011 0.00011 0.00012 0.00011 0.00010 0.00011 0.00011 0.00010 0.00011 0.00012 0.00012 0.00012 2.41596 2.86746 2.82672 2.89444 1.98972 1.83673 2.68573 2.08552 2.07576 2.63544 1.82104 1.82051 2.07060 2.05861 2.90442 2.06330 2.06245 2.06593 2.68513 2.07283 2.05784 2.07376 1.94046 2.27245 2.07026 1.91563 1.83592 1.80760 1.88931 1.86816 1.92542 1.86826 1.88273 1.95262 1.96460 2.13934 2.17608 1.90069 1.84152 1.92976 1.95536 1.89569 1.90283 1.93529 1.94403 1.90177 1.94814 1.88079 1.90360 1.88331 1.97017 1.93678 1.85979 1.93428 1.91000 1.91089 1.91135 3.13419 3.11657 3.09991 -0.03609 -1.80881 0.23520 2.37817 1.32792 -2.91125 -0.76828 -2.06298 -0.01648 2.15186 1.08454 3.13105 -0.98380 1.98875 -2.31285 0.28133 -2.43776 -1.63533 1.92876 3.09960 1.05830 -1.06516 1.08812 -3.12252 -1.04434 -0.94353 1.12901 -3.07600 -3.02981 -0.95727 1.12090 1.06072 3.13868 -1.06630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000371 0.000098 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.694851e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 6 6 6 9 9 12 12 12 15 15 15 19 20 20 20 2 6 12 3 4 5 9 7 8 19 10 11 13 14 15 16 17 18 20 21 22 23 1.2785 1.5174 1.4958 1.5317 1.0529 0.972 1.4212 1.1036 1.0984 1.3946 0.9637 0.9634 1.0957 1.0894 1.537 1.0919 1.0914 1.0932 1.4209 1.0969 1.089 1.0974 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 10 1 1 1 13 13 14 12 12 12 16 16 17 6 19 19 19 21 21 22 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 19 20 20 20 20 20 20 6 12 12 3 4 5 5 7 8 19 8 19 19 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 20 21 22 23 22 23 23 111.1803 130.2021 118.6169 109.7575 105.1911 103.5678 108.2493 107.0375 110.3179 107.0437 107.8719 111.8771 112.5633 122.5717 124.6761 108.9001 105.5111 110.5679 112.0337 108.6157 109.0245 110.8836 111.3857 108.9635 111.6195 107.7607 109.0682 107.9059 112.8826 110.9693 106.5585 110.8256 109.4347 109.4861 109.5122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 3 4 9 21 -1 179.5768 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 6 12 2 2 2 12 12 12 2 2 2 6 6 6 1 1 2 2 5 5 1 7 8 1 1 1 13 13 13 14 14 14 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 12 12 12 12 12 12 12 12 12 19 19 2 2 6 6 6 6 6 6 12 12 12 12 12 12 3 3 9 9 9 9 19 19 19 15 15 15 15 15 15 15 15 15 20 20 3 3 7 8 19 7 8 19 13 14 15 13 14 15 4 5 10 11 10 11 20 20 20 16 17 18 16 17 18 16 17 18 21 22 177.6111 -2.0684 -103.6323 13.4803 136.2639 76.0888 -166.7986 -44.015 -118.2055 -0.9487 123.2873 62.135 179.3918 -56.3723 113.9489 -132.5145 16.1033 -139.6637 -93.7138 110.5193 177.5917 60.6338 -61.0317 62.3384 -178.9134 -59.8431 -54.0665 64.6817 -176.248 -173.6018 -54.8536 64.2167 60.7681 179.8264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0115855991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.05839999999999 AuxInfo=1/0/N:1;6;12;15;20;2;3;9;19;4;5;7;8;10;11;13;14;16;17;18;21;22;23/rA:23nC0N0O0H0H0C0H0H0O0H0H0C0H0H0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1657,-.3731,.1434;.7567,.315,.7055;2.1245,-.2035,.2491;2.6586,.6703,-.0059;2.5283,-.5739,1.0525;-1.5439,.0862,.5437;-2.1438,-.8043,.7609;-1.4992,.7016,1.4444;3.3729,1.8569,-.2937;3.0919,2.7207,.0284;3.9697,1.9789,-1.0401;-.0139,-1.5502,-.7752;-.9026,-1.6018,-1.4089;.8559,-1.4221,-1.4217;.1102,-2.8554,.0337;-.739,-2.9951,.7072;.137,-3.7016,-.6548;1.0276,-2.8761,.6278;-2.1784,.8242,-.5041;-3.363,1.5011,-.0646;-3.1205,2.2352,.7116;-3.7532,2.0087,-.944;-4.1017,.7827,.3072; 0.000000 1.280777 0.000000 2.298952 1.532379 0.000000 3.014614 2.061493 1.055360 0.000000 2.850381 2.012293 0.972468 1.638678 0.000000 1.506866 2.317588 3.691623 4.278351 4.156656 0.000000 2.116616 3.109455 4.340688 5.081895 4.686890 1.095501 0.000000 2.150857 2.405114 3.921695 4.403654 4.242865 1.091854 1.774977 0.000000 4.205464 3.196961 2.469472 1.414590 2.904220 5.292576 6.215158 5.300327 0.000000 4.494106 3.420386 3.087920 2.095937 3.495825 5.356906 6.354101 5.211548 0.963747 0.000000 4.902468 4.017365 3.135199 2.121534 3.601860 6.040698 6.954455 6.141124 0.963406 1.569217 0.000000 1.500774 2.503061 2.726810 3.558719 3.279665 2.599688 2.729965 3.493419 4.828065 5.341516 5.328520 0.000000 2.112400 3.301258 3.723960 4.451188 4.345854 2.659557 2.623884 3.715302 5.611239 6.058501 6.057738 1.092795 0.000000 2.143240 2.748182 2.426107 3.103586 3.104518 3.449165 3.760816 4.274538 4.284766 4.925922 4.626837 1.091275 1.767718 0.000000 2.499999 3.304686 3.337146 4.350466 3.477105 3.413169 3.133173 4.151307 5.740927 6.323236 6.278461 1.540589 2.163089 2.174609 0.000000 2.742502 3.632355 4.025271 5.048519 4.081274 3.188951 2.603102 3.845457 6.438291 6.914250 7.068625 2.193423 2.538957 3.090386 1.092828 0.000000 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0.30478 0.32023 0.34232 0.35802 0.37258 0.38422 0.43364 0.56733 0.59010 0.60352 0.62591 0.63556 0.64569 0.66325 0.68056 0.68311 0.69835 0.72854 0.76705 0.78327 0.81247 0.83014 0.84650 0.87489 0.88841 0.89960 0.90812 0.91930 0.92869 0.94457 0.95756 0.96081 0.97205 0.98088 0.99173 1.01055 1.01293 1.02560 1.04201 1.05249 1.06920 1.07547 1.09262 1.10098 1.15303 1.15715 1.18204 1.20193 1.22385 1.23742 1.24441 1.30130 1.34138 1.36085 1.36866 1.38989 1.41132 1.42169 1.44704 1.45587 1.47308 1.49769 1.50786 1.55341 1.57832 1.62462 1.64350 1.66879 1.71216 1.72506 1.74577 1.81317 1.82209 1.84322 1.86921 1.89464 1.92907 1.95627 1.96704 1.99543 2.00247 2.01303 2.01633 2.04800 2.06330 2.07340 2.08379 2.09804 2.10465 2.12610 2.13840 2.15009 2.18684 2.19636 2.22386 2.25033 2.27189 2.30231 2.32123 2.38209 2.38598 2.41814 2.45313 2.48629 2.49705 2.51471 2.54635 2.56120 2.58295 2.60459 2.61496 2.63392 2.64175 2.64881 2.67508 2.70511 2.73676 2.74810 2.78236 2.79057 2.82070 2.83450 2.84925 2.86161 2.86978 2.91365 2.94019 2.98001 3.03025 3.04031 3.22737 3.23298 3.23529 3.29190 3.30220 3.34592 3.38803 3.40588 3.40822 3.43878 3.45073 3.46050 3.51259 3.64563 4.07735 4.21313 4.23993 4.28381 4.42502 4.48090 4.52817 4.61737 4.67850 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C N O H H C H H O H H C H H C H H H O C H H H -0.119668 -0.153639 -0.409519 0.570329 0.451448 -0.079386 0.174361 0.170750 -0.773837 0.426780 0.433715 -0.117530 0.219959 0.195722 -0.514052 0.184167 0.208746 0.160065 -0.335317 -0.191426 0.153930 0.188077 0.156322 1.00000 6.6009 1.3200 0.7402 6.7722 -11.2444 -33.8200 -51.1809 10.1936 -4.6864 -2.0745 20.8374 -1.7382 -19.0992 10.1936 -4.6864 -2.0745 92.5481 34.6530 -4.0610 41.2304 69.8286 -11.2207 19.4339 3.4675 -7.6697 -15.1227 -913.3793 -629.8567 -150.5231 151.1492 -81.6920 133.7042 -1.5549 -4.0240 -8.5154 -188.5144 -217.1078 -144.3866 -69.9591 -17.5995 16.3037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.05839999999999 AuxInfo=1/0/N:1;6;12;15;20;2;3;9;19;4;5;7;8;10;11;13;14;16;17;18;21;22;23/rA:23nC0N0O0H0H0C0H0H0O0H0H0C0H0H0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0796,-.2139,.3682;.9969,.3946,1.0185;2.3695,-.1438,.6039;2.8478,.6613,.1225;2.8182,-.3015,1.4516;-1.2988,.2541,.7968;-1.721,-.5338,1.444;-1.2212,1.1739,1.3922;3.4882,1.7677,-.4985;3.1719,2.6726,-.3998;4.0314,1.7118,-1.2922;.182,-1.2665,-.6896;-.2696,-.8263,-1.5857;1.2256,-1.4949,-.9025;-.5917,-2.5399,-.3126;-1.6599,-2.3403,-.2073;-.4677,-3.2784,-1.1067;-.217,-2.9788,.6159;-2.0501,.4304,-.3648;-3.3912,.8192,-.1017;-3.4247,1.7752,.435;-3.8778,.9299,-1.0696;-3.912,.0517,.4848; 0.000000 1.278470 0.000000 2.303127 1.531669 0.000000 2.913639 2.073609 1.052923 0.000000 2.946379 1.997298 0.971954 1.641432 0.000000 1.517397 2.310584 3.694865 4.220701 4.205535 0.000000 2.121738 2.903403 4.194108 4.903926 4.545119 1.103612 0.000000 2.160226 2.380531 3.905309 4.293224 4.300809 1.098444 1.780055 0.000000 4.036865 3.223876 2.473953 1.421215 2.921196 5.184917 6.017113 5.109387 0.000000 4.299276 3.454211 3.095677 2.103118 3.521078 5.221815 6.133567 4.975609 0.963656 0.000000 4.699169 4.035192 3.130527 2.122703 3.612978 5.907565 6.754235 5.923295 0.963371 1.567847 0.000000 1.495837 2.518104 2.778304 3.388579 3.530617 2.591186 2.951376 3.501230 4.491505 4.953767 4.904245 0.000000 2.077197 3.142645 3.496416 3.853421 4.362838 2.811178 3.372135 3.711406 4.693756 5.048979 5.002681 1.095715 0.000000 2.137572 2.704186 2.324448 2.886360 3.082501 3.509875 3.887504 4.286651 3.990798 4.626902 4.278681 1.089370 1.774650 0.000000 2.514899 3.592592 3.917924 4.718792 4.444078 3.088299 2.895871 4.134681 5.935906 6.429775 6.356854 1.536951 2.158871 2.177758 0.000000 2.806888 4.005048 4.660358 5.425638 5.192439 2.805256 2.448263 3.885918 6.592632 6.965049 7.070193 2.185907 2.474883 3.086175 1.091850 0.000000 3.444707 4.489090 4.560868 5.293803 5.118922 4.097839 3.950920 5.160918 6.440591 7.011405 6.721480 2.154899 2.506189 2.467778 1.091403 1.763605 0.000000 2.791810 3.607680 3.837673 4.784032 4.132631 3.413895 2.987638 4.342360 6.123693 6.667426 6.609997 2.189873 3.079422 2.566886 1.093241 1.779672 1.766359 0.000000 2.342636 3.346464 4.560839 4.927465 5.247367 1.394612 2.076030 2.080172 5.698970 5.683068 6.283820 2.822609 2.498014 3.837484 3.309491 2.802469 4.099901 3.993090 0.000000 3.651635 4.548674 5.883156 6.245014 6.498078 2.346274 2.647537 2.658317 6.955765 6.826252 7.570266 4.178923 3.828108 5.226045 4.377874 3.604285 5.132900 5.001531 1.420908 0.000000 4.029967 4.668682 6.106064 6.378247 6.657260 2.638960 3.041709 2.476507 6.975569 6.709416 7.653752 4.850224 4.561332 5.840193 5.215889 4.523741 6.054663 5.737810 2.082712 1.096893 0.000000 4.363082 5.330042 6.556133 6.835714 7.260082 3.254482 3.621104 3.630137 7.435433 7.292719 7.950893 4.631449 4.045970 5.652664 4.838517 4.044317 5.416549 5.614264 2.021576 1.088961 1.784347 0.000000 4.002103 4.949696 6.285720 6.796880 6.808426 2.639580 2.462405 3.053394 7.659884 7.604778 8.307293 4.458416 4.280757 5.541829 4.286861 3.357443 5.048280 4.780592 2.081338 1.097387 1.791786 1.785604 0.000000 2.0202044 0.7323376 0.6100068 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= 240 240 240 240 240 MxSgAt= 23 MxSgA2= 23. 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= 241 RedAO= T EigKep= 2.37D-05 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 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= 240 240 240 240 240 MxSgAt= 23 MxSgA2= 23. 1 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2952789541 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=857486651. 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= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 9.21D-02 6.45D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.19D-02 7.14D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.25D-04 5.48D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 8.18D-06 5.78D-04. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 6.99D-08 2.40D-05. 66 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.70D-10 1.86D-06. 56 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.71D-12 1.18D-07. 15 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.57D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 93.729 2.220 82.501 2.248 2.895 75.828 2.59701005e+00 5.19334947e-01 2.91202698e-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 11 12 13 14 15 16 17 18 19 20 21 22 23 6 7 8 1 1 6 1 1 8 1 1 6 1 1 6 1 1 1 8 6 1 1 1 0.006334355 0.002029736 -0.009493445 -0.004670014 -0.000843117 -0.000047689 -0.000628066 -0.001039770 0.000938049 -0.000187627 0.000737174 -0.000409539 0.000158945 -0.000007549 -0.000125152 -0.023016289 0.014356071 -0.003905848 0.000606544 -0.004285456 0.003207116 0.003189517 0.000574596 0.003999072 0.000513231 -0.000160849 0.000415223 -0.000381624 -0.000110001 -0.000293411 -0.000317489 -0.000031599 -0.000117102 -0.001463544 0.000194706 -0.000957741 -0.000366839 0.002008596 0.000127808 -0.000141181 0.000304247 0.000360093 0.000314071 0.000518414 0.000159414 -0.000122939 -0.000280840 0.000095443 -0.000152533 -0.000009406 -0.000027265 0.000145239 -0.000197378 0.000300544 0.014327351 -0.008305680 0.006760265 0.008246351 -0.006510118 -0.002169495 -0.000602486 0.000257727 0.000780279 -0.000778501 0.000353297 -0.000294000 -0.001006472 0.000447197 0.000697383 0.023016289 0.004527326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -478.943626071239 -478.943626828183 -0.000000756943 -478.943626870804 -0.000000042622 -478.943626872692 -0.000000001888 -478.943626873422 -0.000000000730 -478.943626873458 -0.000000000036 -478.943626873463 -0.000000000005 -478.943626873454 0.000000000009 -478.943626873 8 4.746315767609e+02 -2.091687405902e+03 6.455583388460e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=857676382. IVT= 197177 IEndB= 197177 NGot= 2952790016 MDV= 2102199758 LenX= 2102199758 LenY= 2102141236 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= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT13362.400S 2024-12-29T11:49:51.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 15 19 20 C N O C O C C O C -0.119668 -0.153639 0.612258 0.265726 0.086659 0.298151 0.038927 -0.335317 0.306904 1.00000 -10.50408 -10.45713 -10.45475 -10.42357 -1.41345 -1.33455 -1.28417 -1.18976 -1.02793 -0.97543 -0.89338 -0.88794 -0.88041 -0.84274 -0.82563 -0.76306 -0.75396 -0.72315 -0.70606 -0.69013 -0.67841 -0.66005 -0.63254 -0.62351 -0.61213 -0.60551 -0.59384 -0.57055 -0.56375 -0.55539 -0.53881 -0.47838 -0.10949 -0.10166 -0.06578 -0.03863 -0.02876 -0.02076 -0.01118 -0.00156 0.00219 0.00964 0.02069 0.02433 0.03159 0.03583 0.04353 0.05156 0.05376 0.06497 0.07282 0.07846 0.08407 0.09107 0.10055 0.10481 0.10929 0.11191 0.12443 0.12807 0.13746 0.14791 0.16042 0.16326 0.16796 0.17470 0.17513 0.18194 0.18664 0.19412 0.20140 0.20778 0.21729 0.22207 0.23464 0.23853 0.24780 0.25123 0.27064 0.27386 0.27830 0.28580 0.30131 0.30504 0.31076 0.34031 0.36059 0.37208 0.39847 0.47069 0.57003 0.60140 0.61191 0.62601 0.63489 0.64206 0.66158 0.69899 0.70334 0.71078 0.74128 0.76297 0.77685 0.80667 0.83959 0.86365 0.87810 0.88068 0.89681 0.91598 0.92897 0.93775 0.94558 0.95268 0.95528 0.97429 0.98335 1.00206 1.01398 1.02492 1.04253 1.05370 1.06121 1.07266 1.08413 1.09635 1.10254 1.15275 1.16736 1.18039 1.19146 1.21883 1.24068 1.27673 1.30667 1.33279 1.36550 1.37148 1.39390 1.40091 1.42212 1.44556 1.48234 1.48615 1.51525 1.55328 1.56975 1.58266 1.60448 1.63755 1.67244 1.72285 1.73809 1.75129 1.79923 1.82813 1.85459 1.86915 1.89054 1.91943 1.95109 1.95894 1.98653 2.00552 2.01165 2.02728 2.05341 2.05970 2.07339 2.09000 2.09939 2.10822 2.13324 2.13552 2.14908 2.18846 2.20860 2.23891 2.24967 2.29709 2.30593 2.33698 2.37711 2.40212 2.43303 2.47087 2.49642 2.51364 2.52680 2.54483 2.56296 2.57787 2.59969 2.62419 2.63810 2.64886 2.67660 2.69219 2.70142 2.73670 2.74085 2.77128 2.79484 2.81452 2.85021 2.85167 2.86666 2.87030 2.90941 2.94588 2.97533 3.04582 3.07112 3.22713 3.23134 3.24045 3.27213 3.31413 3.35729 3.38945 3.39672 3.40918 3.44520 3.44977 3.47036 3.51651 3.64091 4.06318 4.22099 4.26161 4.28429 4.44257 4.49071 4.54854 4.57115 4.67181 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C N O H H C H H O H H C H H C H H H O C H H H -0.196344 -0.166887 -0.415222 0.576720 0.450048 0.028014 0.181816 0.180306 -0.773792 0.425402 0.432415 -0.131916 0.235692 0.183745 -0.530042 0.191670 0.200615 0.177769 -0.343590 -0.203367 0.157107 0.185647 0.154192 1.00000 2.70886728e+00 7.78974586e-01 1.39795635e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8853 1.9800 0.3553 7.1731 -8.6520 -39.0648 -47.9083 10.6432 -4.6670 -3.8266 23.2230 -7.1897 -16.0333 10.6432 -4.6670 -3.8266 92.7708 36.1688 -14.4655 35.2107 59.2225 -18.5724 23.2306 4.5030 -14.9569 -19.5207 -926.2226 -473.4763 -190.1825 56.4152 -82.9508 33.4441 -29.5285 -2.9660 -31.7049 -219.1877 -195.0582 -118.6833 -85.1159 -36.0253 -10.4129 0 -478.9436269 4.496E-9 2.82E-6 17.265743,-5.345392,-11.920351,7.9129301,-3.4697971,-2.8449854 C01 [X(C5H14N1O3)] 2.5918944 0.8108155 0.0187901 0.000000159 -0.000000359 0.000000555 0.000001524 0.000003539 -0.000001015 -0.000000185 0.000002493 -0.000002976 -0.000000875 0.000003699 -0.000003487 0.000001336 0.000005289 -0.000002484 0.000001947 -0.000001988 0.000002458 0.000002349 0.000000061 0.000001348 -0.000000545 0.000001249 -0.000000634 -0.000003120 0.000003974 -0.000007825 -0.000003816 0.000003735 -0.000005267 -0.000002650 0.000002382 -0.000005976 -0.000001527 -0.000000742 0.000001419 -0.000000878 -0.000002277 -0.000000289 0.000001561 0.000001155 0.000000418 0.000002858 -0.000003155 0.000004274 0.000002503 -0.000000586 0.000003234 0.000003085 -0.000001662 0.000004336 0.000003378 0.000000763 0.000003727 -0.000001181 -0.000001068 0.000000006 -0.000002730 -0.000005303 0.000002189 -0.000001748 -0.000003194 0.000000521 -0.000002099 -0.000005515 0.000001762 0.000000653 -0.000002489 0.000003706 122.05839999999999 AuxInfo=1/0/N:1;6;12;15;20;2;3;9;19;4;5;7;8;10;11;13;14;16;17;18;21;22;23/rA:23nC0N0O0H0H0C0H0H0O0H0H0C0H0H0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0796,-.2139,.3682;.9969,.3946,1.0185;2.3695,-.1438,.6039;2.8478,.6613,.1225;2.8182,-.3015,1.4516;-1.2988,.2541,.7968;-1.721,-.5338,1.444;-1.2212,1.1739,1.3922;3.4882,1.7677,-.4985;3.1719,2.6726,-.3998;4.0314,1.7118,-1.2922;.182,-1.2665,-.6896;-.2696,-.8263,-1.5857;1.2256,-1.4949,-.9025;-.5917,-2.5399,-.3126;-1.6599,-2.3403,-.2073;-.4677,-3.2784,-1.1067;-.217,-2.9788,.6159;-2.0501,.4304,-.3648;-3.3912,.8192,-.1017;-3.4247,1.7752,.435;-3.8778,.9299,-1.0696;-3.912,.0517,.4848; Gaussian 09 GINC-KIMIK2168 EGARCIAP opt freq calcfc 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 0 0 0 0 0 0 0 0 0 0 0 0 0 122.05839999999999 AuxInfo=1/0/N:1;6;12;15;20;2;3;9;19;4;5;7;8;10;11;13;14;16;17;18;21;22;23/rA:23nC0N0O0H0H0C0H0H0O0H0H0C0H0H0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0796,-.2139,.3682;.9969,.3946,1.0185;2.3695,-.1438,.6039;2.8478,.6613,.1225;2.8182,-.3015,1.4516;-1.2988,.2541,.7968;-1.721,-.5338,1.444;-1.2212,1.1739,1.3922;3.4882,1.7677,-.4985;3.1719,2.6726,-.3998;4.0314,1.7118,-1.2922;.182,-1.2665,-.6896;-.2696,-.8263,-1.5857;1.2256,-1.4949,-.9025;-.5917,-2.5399,-.3126;-1.6599,-2.3403,-.2073;-.4677,-3.2784,-1.1067;-.217,-2.9788,.6159;-2.0501,.4304,-.3648;-3.3912,.8192,-.1017;-3.4247,1.7752,.435;-3.8778,.9299,-1.0696;-3.912,.0517,.4848; opt freq calcfc Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 14 16 1 1 12 1 1 16 1 1 12 1 1 12 1 1 1 16 12 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 0 0 1 1 1 -3.6000000 -4.5500000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-16691.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 6 6 6 9 9 12 12 12 15 15 15 19 20 20 20 2 6 12 3 4 5 9 7 8 19 10 11 13 14 15 16 17 18 20 21 22 23 1.2785 1.5174 1.4958 1.5317 1.0529 0.972 1.4212 1.1036 1.0984 1.3946 0.9637 0.9634 1.0957 1.0894 1.537 1.0919 1.0914 1.0932 1.4209 1.0969 1.089 1.0974 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|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 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 10 1 1 1 13 13 14 12 12 12 16 16 17 6 19 19 19 21 21 22 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 19 20 20 20 20 20 20 6 12 12 3 4 5 5 7 8 19 8 19 19 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 20 21 22 23 22 23 23 111.1803 130.2021 118.6169 109.7575 105.1911 103.5678 108.2493 107.0375 110.3179 107.0437 107.8719 111.8771 112.5633 122.5717 124.6761 108.9001 105.5111 110.5679 112.0337 108.6157 109.0245 110.8836 111.3857 108.9635 111.6195 107.7607 109.0682 107.9059 112.8826 110.9693 106.5585 110.8256 109.4347 109.4861 109.5122 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|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|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 A36 A37 3 3 4 4 9 9 21 21 -1 -2 179.5768 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5651 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 6 12 2 2 2 12 12 12 2 2 2 6 6 6 1 1 2 2 5 5 1 7 8 1 1 1 13 13 13 14 14 14 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 12 12 12 12 12 12 12 12 12 19 19 19 2 2 6 6 6 6 6 6 12 12 12 12 12 12 3 3 9 9 9 9 19 19 19 15 15 15 15 15 15 15 15 15 20 20 20 3 3 7 8 19 7 8 19 13 14 15 13 14 15 4 5 10 11 10 11 20 20 20 16 17 18 16 17 18 16 17 18 21 22 23 177.6111 -2.0684 -103.6323 13.4803 136.2639 76.0888 -166.7986 -44.015 -118.2055 -0.9487 123.2873 62.135 179.3918 -56.3723 113.9489 -132.5145 16.1033 -139.6637 -93.7138 110.5193 177.5917 60.6338 -61.0317 62.3384 -178.9134 -59.8431 -54.0665 64.6817 -176.248 -173.6018 -54.8536 64.2167 60.7681 179.8264 -61.1014 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|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|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 9.00e-02 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum 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. 0.00058 0.00076 0.00198 0.00247 0.00318 0.00387 0.00555 0.00689 0.02090 0.02392 0.02606 0.03113 0.03598 0.03861 0.04488 0.04605 0.04716 0.04750 0.04918 0.06152 0.07532 0.07738 0.08748 0.08838 0.09241 0.10422 0.10554 0.11389 0.11581 0.12656 0.13281 0.13828 0.13919 0.15041 0.17009 0.18791 0.18989 0.19963 0.21084 0.23187 0.23753 0.24053 0.29434 0.31985 0.32151 0.32770 0.33269 0.33524 0.33628 0.34146 0.34717 0.34785 0.35185 0.35515 0.35628 0.35749 0.39339 0.44099 0.47937 0.51905 0.55050 0.55813 0.75335 Angle between quadratic step and forces= 73.15 degrees. 1 2 0.00009728 0.00000001 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2.41596 2.86746 2.82672 2.89444 1.98974 1.83673 2.68571 2.08552 2.07576 2.63544 1.82105 1.82051 2.07060 2.05861 2.90442 2.06330 2.06245 2.06593 2.68513 2.07283 2.05784 2.07376 1.94046 2.27246 2.07025 1.91563 1.83593 1.80760 1.88931 1.86816 1.92541 1.86826 1.88272 1.95262 1.96460 2.13928 2.17601 1.90067 1.84152 1.92977 1.95536 1.89570 1.90284 1.93528 1.94405 1.90177 1.94813 1.88078 1.90360 1.88331 1.97017 1.93678 1.85980 1.93427 1.91000 1.91089 1.91135 3.13421 3.11655 3.09990 -0.03610 -1.80872 0.23528 2.37825 1.32800 -2.91118 -0.76821 -2.06308 -0.01656 2.15177 1.08446 3.13098 -0.98388 1.98878 -2.31281 0.28106 -2.43759 -1.63561 1.92893 3.09956 1.05826 -1.06520 1.08801 -3.12263 -1.04446 -0.94364 1.12891 -3.07611 -3.02992 -0.95738 1.12079 1.06060 3.13856 -1.06642 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 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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 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00007 0.00008 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00007 -0.00006 -0.00007 -0.00007 -0.00005 -0.00006 0.00006 0.00005 0.00005 0.00005 0.00004 0.00005 -0.00006 -0.00007 0.00028 -0.00024 0.00028 -0.00023 0.00006 0.00006 0.00006 0.00012 0.00012 0.00012 0.00011 0.00010 0.00011 0.00011 0.00011 0.00011 0.00011 0.00011 0.00012 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00007 0.00008 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00007 -0.00006 -0.00007 -0.00007 -0.00005 -0.00006 0.00006 0.00005 0.00005 0.00005 0.00004 0.00005 -0.00006 -0.00007 0.00028 -0.00024 0.00028 -0.00023 0.00006 0.00006 0.00006 0.00012 0.00012 0.00012 0.00011 0.00010 0.00011 0.00011 0.00011 0.00011 0.00011 0.00011 0.00012 2.41596 2.86746 2.82672 2.89444 1.98972 1.83673 2.68573 2.08552 2.07576 2.63544 1.82104 1.82051 2.07060 2.05861 2.90442 2.06330 2.06245 2.06593 2.68513 2.07283 2.05784 2.07376 1.94046 2.27245 2.07026 1.91563 1.83593 1.80759 1.88931 1.86816 1.92542 1.86826 1.88273 1.95262 1.96460 2.13935 2.17609 1.90069 1.84153 1.92976 1.95536 1.89569 1.90284 1.93529 1.94403 1.90177 1.94814 1.88079 1.90361 1.88332 1.97018 1.93678 1.85979 1.93428 1.91000 1.91089 1.91135 3.13418 3.11657 3.09992 -0.03609 -1.80880 0.23522 2.37819 1.32794 -2.91124 -0.76827 -2.06302 -0.01651 2.15182 1.08451 3.13102 -0.98383 1.98872 -2.31288 0.28133 -2.43783 -1.63533 1.92869 3.09962 1.05832 -1.06515 1.08813 -3.12251 -1.04434 -0.94353 1.12901 -3.07600 -3.02981 -0.95727 1.12091 1.06072 3.13867 -1.06630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000348 0.000097 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.954966e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 6 6 6 9 9 12 12 12 15 15 15 19 20 20 20 2 6 12 3 4 5 9 7 8 19 10 11 13 14 15 16 17 18 20 21 22 23 1.2785 1.5174 1.4958 1.5317 1.0529 0.972 1.4212 1.1036 1.0984 1.3946 0.9637 0.9634 1.0957 1.0894 1.537 1.0919 1.0914 1.0932 1.4209 1.0969 1.089 1.0974 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 10 1 1 1 13 13 14 12 12 12 16 16 17 6 19 19 19 21 21 22 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 19 20 20 20 20 20 20 6 12 12 3 4 5 5 7 8 19 8 19 19 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 20 21 22 23 22 23 23 111.1803 130.2021 118.6169 109.7575 105.1911 103.5678 108.2493 107.0375 110.3179 107.0437 107.8719 111.8771 112.5633 122.5717 124.6761 108.9001 105.5111 110.5679 112.0337 108.6157 109.0245 110.8836 111.3857 108.9635 111.6195 107.7607 109.0682 107.9059 112.8826 110.9693 106.5585 110.8256 109.4347 109.4861 109.5122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 3 4 9 21 -1 179.5768 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 6 12 2 2 2 12 12 12 2 2 2 6 6 6 1 1 2 2 5 5 1 7 8 1 1 1 13 13 13 14 14 14 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 12 12 12 12 12 12 12 12 12 19 19 2 2 6 6 6 6 6 6 12 12 12 12 12 12 3 3 9 9 9 9 19 19 19 15 15 15 15 15 15 15 15 15 20 20 3 3 7 8 19 7 8 19 13 14 15 13 14 15 4 5 10 11 10 11 20 20 20 16 17 18 16 17 18 16 17 18 21 22 177.6111 -2.0684 -103.6323 13.4803 136.2639 76.0888 -166.7986 -44.015 -118.2055 -0.9487 123.2873 62.135 179.3918 -56.3723 113.9489 -132.5145 16.1033 -139.6637 -93.7138 110.5193 177.5917 60.6338 -61.0317 62.3384 -178.9134 -59.8431 -54.0665 64.6817 -176.248 -173.6018 -54.8536 64.2167 60.7681 179.8264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0118638892 0.000000 1.278470 0.000000 2.303127 1.531669 0.000000 2.913639 2.073609 1.052923 0.000000 2.946379 1.997298 0.971954 1.641432 0.000000 1.517397 2.310584 3.694865 4.220701 4.205535 0.000000 2.121738 2.903403 4.194108 4.903926 4.545119 1.103612 0.000000 2.160226 2.380531 3.905309 4.293224 4.300809 1.098444 1.780055 0.000000 4.036865 3.223876 2.473953 1.421215 2.921196 5.184917 6.017113 5.109387 0.000000 4.299276 3.454211 3.095677 2.103118 3.521078 5.221815 6.133567 4.975609 0.963656 0.000000 4.699169 4.035192 3.130527 2.122703 3.612978 5.907565 6.754235 5.923295 0.963371 1.567847 0.000000 1.495837 2.518104 2.778304 3.388579 3.530617 2.591186 2.951376 3.501230 4.491505 4.953767 4.904245 0.000000 2.077197 3.142645 3.496416 3.853421 4.362838 2.811178 3.372135 3.711406 4.693756 5.048979 5.002681 1.095715 0.000000 2.137572 2.704186 2.324448 2.886360 3.082501 3.509875 3.887504 4.286651 3.990798 4.626902 4.278681 1.089370 1.774650 0.000000 2.514899 3.592592 3.917924 4.718792 4.444078 3.088299 2.895871 4.134681 5.935906 6.429775 6.356854 1.536951 2.158871 2.177758 0.000000 2.806888 4.005048 4.660358 5.425638 5.192439 2.805256 2.448263 3.885918 6.592632 6.965049 7.070193 2.185907 2.474883 3.086175 1.091850 0.000000 3.444707 4.489090 4.560868 5.293803 5.118922 4.097839 3.950920 5.160918 6.440591 7.011405 6.721480 2.154899 2.506189 2.467778 1.091403 1.763605 0.000000 2.791810 3.607680 3.837673 4.784032 4.132631 3.413895 2.987638 4.342360 6.123693 6.667426 6.609997 2.189873 3.079422 2.566886 1.093241 1.779672 1.766359 0.000000 2.342636 3.346464 4.560839 4.927465 5.247367 1.394612 2.076030 2.080172 5.698970 5.683068 6.283820 2.822609 2.498014 3.837484 3.309491 2.802469 4.099901 3.993090 0.000000 3.651635 4.548674 5.883156 6.245014 6.498078 2.346274 2.647537 2.658317 6.955765 6.826252 7.570266 4.178923 3.828108 5.226045 4.377874 3.604285 5.132900 5.001531 1.420908 0.000000 4.029967 4.668682 6.106064 6.378247 6.657260 2.638960 3.041709 2.476507 6.975569 6.709416 7.653752 4.850224 4.561332 5.840193 5.215889 4.523741 6.054663 5.737810 2.082712 1.096893 0.000000 4.363082 5.330042 6.556133 6.835714 7.260082 3.254482 3.621104 3.630137 7.435433 7.292719 7.950893 4.631449 4.045970 5.652664 4.838517 4.044317 5.416549 5.614264 2.021576 1.088961 1.784347 0.000000 4.002103 4.949696 6.285720 6.796880 6.808426 2.639580 2.462405 3.053394 7.659884 7.604778 8.307293 4.458416 4.280757 5.541829 4.286861 3.357443 5.048280 4.780592 2.081338 1.097387 1.791786 1.785604 0.000000 2.0202044 0.7323376 0.6100068 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= 241 RedAO= T EigKep= 2.37D-05 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 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= 240 240 240 240 240 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -478.943626873462 -478.943626873 1 4.746315769046e+02 -2.091687404365e+03 6.455583371653e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=857676382. IVT= 197177 IEndB= 197177 NGot= 2952790016 MDV= 2102199758 LenX= 2102199758 LenY= 2102141236 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= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2952789541 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=857486651. 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= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 3.46D+01 1.61D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.38D+00 2.22D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.34D-02 3.71D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 5.08D-04 3.02D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.89D-06 1.93D-04. 69 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.49D-08 1.19D-05. 55 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 6.89D-11 6.80D-07. 7 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 3.68D-13 5.63D-08. 3 vectors produced by pass 8 Test12= 1.05D-14 1.39D-09 XBig12= 1.49D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 479 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.176 3.652 77.890 3.034 3.916 69.841 94.001 2.819 78.849 3.526 3.738 78.945 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2403.200S 2024-12-29T11:53:13.000 -10.50408 -10.45713 -10.45475 -10.42357 -1.41345 -1.33455 -1.28417 -1.18976 -1.02793 -0.97543 -0.89338 -0.88794 -0.88041 -0.84274 -0.82563 -0.76306 -0.75396 -0.72315 -0.70606 -0.69013 -0.67841 -0.66005 -0.63254 -0.62351 -0.61213 -0.60551 -0.59384 -0.57055 -0.56375 -0.55539 -0.53881 -0.47838 -0.10949 -0.10166 -0.06578 -0.03863 -0.02876 -0.02076 -0.01118 -0.00156 0.00219 0.00964 0.02069 0.02433 0.03159 0.03583 0.04353 0.05156 0.05376 0.06497 0.07282 0.07846 0.08407 0.09107 0.10055 0.10481 0.10929 0.11191 0.12443 0.12807 0.13746 0.14791 0.16042 0.16326 0.16796 0.17470 0.17513 0.18194 0.18664 0.19412 0.20140 0.20778 0.21729 0.22207 0.23464 0.23853 0.24780 0.25123 0.27064 0.27386 0.27830 0.28580 0.30131 0.30504 0.31076 0.34031 0.36059 0.37208 0.39847 0.47069 0.57003 0.60140 0.61191 0.62601 0.63489 0.64206 0.66158 0.69899 0.70334 0.71078 0.74128 0.76297 0.77685 0.80667 0.83959 0.86365 0.87810 0.88068 0.89681 0.91598 0.92897 0.93775 0.94558 0.95268 0.95528 0.97429 0.98335 1.00206 1.01398 1.02492 1.04253 1.05370 1.06121 1.07266 1.08413 1.09635 1.10254 1.15275 1.16736 1.18039 1.19146 1.21883 1.24068 1.27673 1.30667 1.33279 1.36550 1.37148 1.39390 1.40091 1.42212 1.44556 1.48234 1.48615 1.51525 1.55328 1.56975 1.58266 1.60448 1.63755 1.67244 1.72285 1.73809 1.75129 1.79923 1.82813 1.85459 1.86915 1.89054 1.91943 1.95109 1.95894 1.98653 2.00552 2.01165 2.02728 2.05341 2.05970 2.07339 2.09000 2.09939 2.10822 2.13324 2.13552 2.14908 2.18846 2.20860 2.23891 2.24967 2.29709 2.30593 2.33698 2.37711 2.40212 2.43303 2.47087 2.49642 2.51364 2.52680 2.54483 2.56296 2.57787 2.59969 2.62419 2.63810 2.64886 2.67660 2.69219 2.70142 2.73670 2.74085 2.77128 2.79484 2.81452 2.85021 2.85167 2.86666 2.87030 2.90941 2.94588 2.97533 3.04582 3.07112 3.22713 3.23134 3.24045 3.27213 3.31413 3.35729 3.38945 3.39672 3.40918 3.44520 3.44977 3.47036 3.51651 3.64091 4.06319 4.22099 4.26161 4.28429 4.44257 4.49071 4.54854 4.57115 4.67181 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C N O H H C H H O H H C H H C H H H O C H H H -0.196344 -0.166887 -0.415222 0.576720 0.450048 0.028014 0.181816 0.180306 -0.773792 0.425402 0.432415 -0.131916 0.235692 0.183745 -0.530042 0.191670 0.200615 0.177769 -0.343591 -0.203367 0.157107 0.185647 0.154192 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 15 19 20 C N O C O C C O C -0.196344 -0.166887 0.611546 0.390136 0.084025 0.287521 0.040012 -0.343591 0.293580 1.00000 2.70886753e+00 7.78974826e-01 1.39795963e-01 1.00175623e+02 3.65216560e+00 7.78898892e+01 3.03353138e+00 3.91609369e+00 6.98405808e+01 -9.5575 -0.0005 0.0008 0.0015 5.7028 11.3419 21.8549 42.0546 68.4242 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7203 41.9029 67.8954 86.0457 95.2930 120.0043 169.1845 219.5753 229.5665 237.7257 267.9202 298.7845 334.4555 345.3530 391.1266 445.4617 452.7772 560.3923 602.5292 633.7464 734.9671 809.1769 830.5988 999.2500 1012.9322 1018.7594 1092.0007 1108.6474 1115.8279 1185.4083 1192.0436 1247.9017 1257.4719 1263.4567 1325.6028 1367.9614 1428.3885 1430.0812 1443.3274 1490.9183 1493.3236 1507.0709 1508.9023 1516.1904 1520.2464 1529.7613 1629.6489 1670.5742 1714.7476 2329.2490 3000.1356 3037.3438 3071.6546 3082.8930 3099.3496 3111.3352 3167.7765 3178.5029 3191.0536 3195.8964 3797.2494 3869.1613 3980.0949 4.4142 3.6348 2.6444 3.1532 2.4510 1.0550 2.7512 1.2306 1.5292 1.1875 3.1972 2.4926 2.5056 2.7917 2.7566 3.7082 1.1965 1.5867 2.4067 2.7864 4.8017 3.0792 1.3784 1.5908 2.2584 3.9631 1.6524 1.4497 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