Gaussian 09 GINC-KIMIK2090 EGARCIAP opt freq EM64L-G09RevD.01 6-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 16 16 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FOpt #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 78.0489 1 1 AuxInfo=1/0/N:1;6;10;13;2;3;4;5;7;8;9;11;12;14;15;16/rA:16nC0N0O0H0H0C0H0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-.0114,.5701,-.0991;1.2022,.7443,.2326;1.9269,-.664,.0374;2.6598,-.492,-.5853;2.3214,-.8706,.9068;-.9078,1.7567,-.0019;-1.3375,1.9462,-.9905;-1.7308,1.5115,.6767;-.3822,2.6433,.353;-.5525,-.789,-.5804;-.9426,-.6869,-1.5715;.2398,-1.5082,-.5813;-1.6723,-1.2601,.3661;-2.5749,-.7311,.1418;-1.8321,-2.3099,.2349;-1.3878,-1.0665,1.3793; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18220.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 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=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=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 1/14=-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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 14 16 1 1 12 1 1 1 12 1 1 12 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 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 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 1 1 1 2 3 3 6 6 6 10 10 10 13 13 13 2 6 10 3 4 5 7 8 9 11 12 13 14 15 16 1.2701 1.4902 1.54 1.5958 0.9769 0.9768 1.0945 1.0945 1.0901 1.07 1.07 1.54 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 6 1 2 2 4 1 1 1 7 7 8 1 1 1 11 11 12 10 10 10 14 14 15 1 1 1 2 3 3 3 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 6 10 10 3 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 14 15 16 15 16 16 116.6502 122.5687 120.7811 106.321 105.2664 105.1419 107.5545 108.3656 108.3245 112.2586 107.6715 110.03 110.0583 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 10 2 2 2 10 10 10 2 2 2 6 6 6 1 1 2 1 1 1 11 11 11 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 10 10 10 10 10 10 10 10 10 2 2 6 6 6 6 6 6 10 10 10 10 10 10 3 3 4 13 13 13 13 13 13 13 13 13 3 3 7 8 9 7 8 9 11 12 13 11 12 13 4 5 5 14 15 16 14 15 16 14 15 16 179.9936 -0.0091 121.7157 -121.74 -0.0085 -58.2817 58.2626 179.9941 -120.0384 -0.0384 119.9616 59.9589 179.9589 -60.0411 122.7274 -123.835 111.7362 77.9529 -162.0471 -42.0471 -42.0471 77.953 -162.047 -162.0471 -42.0471 77.9529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 76 100 0.10000e-02 0.10000e-05 F 16 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= 164 RedAO= T EigKep= 5.06D-05 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Berny optimization. local minimum Step number 14 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00237 0.00402 0.00518 0.01784 0.04018 0.04853 0.05038 0.05257 0.05636 0.05824 0.07352 0.07766 0.09040 0.10832 0.12406 0.13096 0.15671 0.15914 0.16117 0.16148 0.16430 0.16641 0.17926 0.21396 0.23306 0.27655 0.28413 0.31603 0.33489 0.34314 0.34546 0.34826 0.36627 0.37203 0.37231 0.37320 0.37667 0.44272 0.52004 0.52047 0.78610 -1.94775130e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.40348 2.85538 2.83741 3.11434 1.84114 1.84102 2.06621 2.06559 2.06023 2.07469 2.05894 2.89933 2.06325 2.06238 2.06518 1.90499 2.28133 2.09659 1.89892 1.81156 1.80200 1.87017 1.88891 1.89109 1.96124 1.89980 1.91482 1.90693 1.83725 1.92256 1.97311 1.87515 1.91371 1.93700 1.95633 1.89669 1.94724 1.87788 1.90034 1.88266 3.13755 -0.02948 2.21626 -2.00952 0.09917 -0.90304 1.15437 -3.02013 -1.87212 0.14436 2.32252 1.24169 -3.02501 -0.84685 2.11981 -2.21381 1.89939 1.09057 -3.11944 -1.04587 -0.95345 1.11972 -3.08990 -3.02232 -0.94915 1.12442 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 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00014 -0.00010 -0.00012 -0.00018 -0.00014 -0.00015 0.00013 0.00013 0.00000 -0.00003 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 -0.00005 -0.00005 -0.00004 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00005 -0.00004 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00006 -0.00005 0.00023 0.00024 0.00023 0.00023 0.00024 0.00022 0.00012 0.00014 0.00013 0.00013 0.00014 0.00014 -0.00023 -0.00022 -0.00003 -0.00009 -0.00010 -0.00009 -0.00009 -0.00010 -0.00010 -0.00009 -0.00009 -0.00009 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00003 -0.00003 0.00005 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00004 -0.00007 0.00021 0.00022 0.00020 0.00023 0.00025 0.00023 -0.00002 0.00004 0.00001 -0.00005 0.00001 -0.00002 -0.00010 -0.00009 -0.00002 -0.00012 -0.00013 -0.00012 -0.00011 -0.00012 -0.00010 -0.00013 -0.00015 -0.00013 2.40348 2.85537 2.83740 3.11431 1.84114 1.84102 2.06621 2.06560 2.06024 2.07468 2.05894 2.89936 2.06325 2.06237 2.06517 1.90500 2.28129 2.09662 1.89889 1.81161 1.80195 1.87017 1.88893 1.89110 1.96123 1.89981 1.91482 1.90692 1.83725 1.92256 1.97310 1.87520 1.91369 1.93699 1.95633 1.89668 1.94722 1.87788 1.90034 1.88269 3.13751 -0.02954 2.21646 -2.00929 0.09937 -0.90281 1.15462 -3.01990 -1.87214 0.14440 2.32254 1.24164 -3.02501 -0.84687 2.11971 -2.21390 1.89937 1.09045 -3.11957 -1.04599 -0.95356 1.11960 -3.09001 -3.02245 -0.94929 1.12429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.000393 0.000117 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.187761e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 3 3 6 6 6 10 10 10 13 13 13 2 6 10 3 4 5 7 8 9 11 12 13 14 15 16 1.2719 1.511 1.5015 1.648 0.9743 0.9742 1.0934 1.0931 1.0902 1.0979 1.0895 1.5343 1.0918 1.0914 1.0928 -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 2 2 6 1 2 2 4 1 1 1 7 7 8 1 1 1 11 11 12 10 10 10 14 14 15 1 1 1 2 3 3 3 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 6 10 10 3 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 14 15 16 15 16 16 109.1481 130.7106 120.1259 108.8002 103.7945 103.2468 107.1527 108.2266 108.3518 112.3705 108.8508 109.7113 109.2592 105.2664 110.1544 113.0507 107.4384 109.6478 110.9821 112.0896 108.6726 111.5684 107.5947 108.8813 107.8685 -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 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 6 10 2 2 2 10 10 10 2 2 2 6 6 6 1 1 2 1 1 1 11 11 11 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 10 10 10 10 10 10 10 10 2 2 6 6 6 6 6 6 10 10 10 10 10 10 3 3 4 13 13 13 13 13 13 13 13 3 3 7 8 9 7 8 9 11 12 13 11 12 13 4 5 5 14 15 16 14 15 16 14 15 179.7685 -1.689 126.9822 -115.1369 5.6819 -51.7404 66.1404 -173.0408 -107.2647 8.2714 133.0708 71.1434 -173.3205 -48.5211 121.4561 -126.842 108.8271 62.4853 -178.7307 -59.9241 -54.6289 64.155 -177.0384 -173.1659 -54.382 -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 -0.0077730563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 78.0489 AuxInfo=1/0/N:1;6;10;13;2;3;4;5;7;8;9;11;12;14;15;16/rA:16nC0N0O0H0H0C0H0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-.0114,.5701,-.0991;1.2022,.7443,.2326;1.9269,-.664,.0374;2.6598,-.492,-.5852;2.3214,-.8706,.9068;-.9078,1.7567,-.0019;-1.3375,1.9461,-.9904;-1.7308,1.5115,.6767;-.3822,2.6433,.353;-.5525,-.789,-.5804;-.9426,-.6869,-1.5714;.2398,-1.5082,-.5813;-1.6722,-1.2601,.3661;-2.5749,-.7311,.1418;-1.8321,-2.3099,.2349;-1.3878,-1.0665,1.3793; 0.000000 1.270132 0.000000 2.301939 1.595783 0.000000 2.915456 2.078881 0.976877 0.000000 2.920520 2.077256 0.976801 1.576083 0.000000 1.490239 2.352031 3.727849 4.257294 4.260968 0.000000 2.108668 3.064379 4.304160 4.699688 4.992098 1.094470 0.000000 2.108150 3.064074 4.303568 4.988382 4.706136 1.094483 1.767204 0.000000 2.154047 2.476098 4.045955 4.468098 4.468058 1.090131 1.789850 1.790170 0.000000 1.540000 2.467937 2.558266 3.225960 3.236847 2.634645 2.874982 2.874201 3.561038 0.000000 2.148263 3.146895 3.289871 3.740043 4.102316 2.904413 2.725109 3.241631 3.886856 1.070000 0.000000 2.148263 2.581128 1.985430 2.624693 2.637007 3.508841 3.819383 3.818950 4.300545 1.070000 1.747303 0.000000 2.514809 3.506804 3.662994 4.501274 4.048810 3.133751 3.497448 2.789527 4.111069 1.540000 2.148263 2.148263 0.000000 2.884867 4.056030 4.503541 5.290325 4.957613 2.998114 3.159228 2.455149 4.029800 2.148263 2.366734 3.008183 1.070000 0.000000 3.423546 4.305195 4.108300 4.914668 4.446779 4.176975 4.456442 3.848178 5.162406 2.148263 2.586132 2.366733 1.070000 1.747303 0.000000 2.599712 3.361854 3.598656 4.535686 3.744269 3.179350 3.833321 2.693963 3.978373 2.148263 3.008183 2.586131 1.070000 1.747303 1.747303 0.000000 4.2009659 2.9533658 1.9201515 -10.44081 -1.46096 -1.23463 -1.05587 -1.00991 -0.93753 -0.90728 -0.86601 -0.79570 -0.77424 -0.71982 -0.69216 -0.68140 -0.65270 -0.64304 -0.62646 -0.59660 -0.59489 -0.58703 -0.16648 -0.13199 -0.10154 -0.04667 -0.04086 -0.03209 -0.01529 -0.01054 -0.00891 0.00705 0.01014 0.02133 0.02793 0.03695 0.04385 0.04900 0.05023 0.05625 0.08799 0.08966 0.10513 0.11124 0.12173 0.12801 0.13706 0.13971 0.14397 0.15878 0.17199 0.19766 0.20859 0.21443 0.22825 0.22970 0.25015 0.27669 0.29344 0.31075 0.33691 0.41632 0.53001 0.54617 0.55905 0.57745 0.58929 0.60493 0.63089 0.65232 0.66121 0.70018 0.74444 0.78356 0.80620 0.82073 0.86720 0.88199 0.88838 0.90765 0.91494 0.93744 0.94646 0.95987 0.98992 0.99284 1.01301 1.04554 1.07708 1.09294 1.09998 1.17519 1.19462 1.21893 1.26054 1.29284 1.32054 1.40719 1.46333 1.49460 1.51702 1.58050 1.59134 1.66814 1.68213 1.71003 1.74613 1.76094 1.83011 1.87569 1.91642 1.95451 1.97724 1.99985 2.03589 2.06050 2.07601 2.09601 2.10059 2.11922 2.12446 2.17521 2.22290 2.26834 2.28967 2.32592 2.34290 2.37595 2.41808 2.45784 2.48903 2.53941 2.56575 2.57915 2.61063 2.65007 2.68330 2.69958 2.76649 2.79278 2.81128 2.84145 2.86248 2.89687 2.93810 2.98871 3.20523 3.22465 3.27999 3.31730 3.35259 3.36054 3.39057 3.39551 3.47287 3.52612 3.97481 4.18799 4.33211 4.39850 4.47569 4.60637 3.7762 -1.2767 -0.2381 3.9932 -14.1529 -29.3027 -32.4608 -7.3197 0.8318 -1.3525 11.1525 -3.9972 -7.1553 -7.3197 0.8318 -1.3525 57.2484 1.1142 -0.6114 -1.3912 -17.1332 -0.2523 8.1789 -3.2480 1.0257 -2.8051 -258.4525 -289.8848 -72.3368 -51.6580 -2.2721 -13.6520 0.3075 6.6889 -3.7045 -109.7567 -63.2112 -64.9702 -6.8567 4.1382 -11.3392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 78.0489 AuxInfo=1/0/N:1;6;10;13;2;3;4;5;7;8;9;11;12;14;15;16/rA:16nC0N0O0H0H0C0H0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.006,.4519,-.0901;1.208,.7784,.167;2.1606,-.5606,.0414;2.814,-.3178,-.6393;2.6294,-.582,.8951;-.8756,1.6733,.0285;-1.4478,1.7733,-.8978;-1.5704,1.517,.8577;-.3021,2.5832,.2065;-.5859,-.8687,-.4905;-.8393,-.7616,-1.5533;.1636,-1.6555,-.4111;-1.8465,-1.2284,.3067;-2.6536,-.5112,.1442;-2.2021,-2.2057,-.0242;-1.64,-1.2918,1.378; 0.000000 1.271865 0.000000 2.384255 1.648038 0.000000 2.962947 2.104990 0.974290 0.000000 2.986942 2.097845 0.974223 1.567868 0.000000 1.511002 2.271894 3.769455 4.245418 4.257022 0.000000 2.124174 3.029373 4.398810 4.754200 5.038397 1.093392 0.000000 2.125546 2.956768 4.347807 4.983069 4.695315 1.093065 1.778373 0.000000 2.173859 2.353615 3.996966 4.340686 4.368782 1.090229 1.785557 1.780318 0.000000 1.501492 2.522552 2.814396 3.447447 3.512864 2.610554 2.808755 2.911791 3.533020 0.000000 2.080364 3.085842 3.403290 3.791915 4.249551 2.903817 2.688076 3.397010 3.817531 1.097877 0.000000 2.137503 2.710879 2.321944 2.977591 2.989814 3.514849 3.819729 3.831688 4.308754 1.089546 1.763346 0.000000 2.532275 3.657437 4.070996 4.841938 4.560491 3.072459 3.258879 2.813769 4.113877 1.534259 2.166106 2.176744 0.000000 2.838258 4.071316 4.815502 5.526821 5.336561 2.819026 2.785531 2.407516 3.887068 2.192240 2.497216 3.091002 1.091823 0.000000 3.455827 4.535456 4.662994 5.394789 5.179303 4.099924 4.143108 3.877592 5.157290 2.148765 2.506226 2.459471 1.091362 1.761684 0.000000 2.811489 3.723287 4.094530 4.985557 4.354852 3.346167 3.822419 2.857405 4.263534 2.186554 3.084566 2.566336 1.092846 1.777258 1.765588 0.000000 4.5827290 2.5665520 1.7825986 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= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. 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= 164 RedAO= T EigKep= 4.85D-05 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. 1 1.48565637e+00 -5.02290486e-01 -9.36682696e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 7 8 1 1 6 1 1 1 6 1 1 6 1 1 1 -0.008740012 -0.031291174 -0.017434495 0.003676475 0.010458006 0.005546836 0.019520138 0.000404369 0.004376467 -0.000243763 0.000749211 0.001449033 0.000448543 0.001656968 -0.000939869 0.001062742 0.003063768 0.001038364 0.000634100 0.000024261 0.000187799 0.001040118 0.000881088 0.000391870 -0.000754251 0.000407890 0.000136173 -0.009249183 0.015129840 0.022509010 -0.004108936 0.004726501 -0.016120712 0.002492863 -0.006900203 -0.004696056 0.012245203 0.010205911 -0.012540649 -0.015217523 0.005090999 0.000256887 -0.003587025 -0.013928276 -0.001519484 0.000780509 -0.000679158 0.017358826 0.031291174 0.009477429 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -288.010102269151 -288.010105461277 -0.000003192127 -288.010105665206 -0.000000203929 -288.010105670689 -0.000000005484 -288.010105673419 -0.000000002730 -288.010105673587 -0.000000000168 -288.010105673625 -0.000000000037 -288.010105673625 0.000000000000 -288.010105674 8 2.853416381292e+02 -1.157418726705e+03 3.355119688269e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=185421976. IVT= 101566 IEndB= 101566 NGot= 2952790016 MDV= 2769614021 LenX= 2769614021 LenY= 2769586684 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT1793.800S Fri Dec 6 14:15:15 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N O H H C H H H C H H C H H H 0.080653 -0.088435 -0.373096 0.466643 0.462441 -0.471995 0.232134 0.227777 0.226789 -0.230169 0.225842 0.193585 -0.534112 0.193446 0.212152 0.176344 1.00000 -10.44740 -1.44145 -1.23536 -1.05872 -1.00262 -0.92278 -0.90971 -0.85064 -0.78224 -0.76950 -0.72589 -0.69222 -0.67528 -0.64950 -0.64116 -0.62692 -0.60138 -0.59209 -0.58988 -0.17520 -0.13423 -0.09895 -0.04593 -0.03710 -0.03239 -0.01433 -0.00970 -0.00560 0.00682 0.01101 0.02440 0.03425 0.03993 0.04617 0.05142 0.05251 0.05453 0.07838 0.09065 0.10263 0.11353 0.11396 0.12014 0.13425 0.14036 0.14330 0.16354 0.16772 0.18873 0.20120 0.20542 0.22583 0.23567 0.24974 0.26375 0.29011 0.29209 0.33399 0.41198 0.52576 0.54427 0.56148 0.57461 0.59165 0.60061 0.62958 0.63917 0.65668 0.70401 0.74371 0.78727 0.80732 0.82380 0.87035 0.87655 0.88845 0.89972 0.91173 0.91868 0.93896 0.97006 0.99802 1.00928 1.01305 1.03562 1.05906 1.07376 1.10123 1.17941 1.18831 1.23876 1.27036 1.28897 1.30846 1.41514 1.43802 1.47829 1.52048 1.54216 1.57808 1.66752 1.67786 1.70406 1.73462 1.78332 1.82317 1.85062 1.90120 1.95666 1.98182 1.99969 2.03247 2.04586 2.06352 2.07400 2.08633 2.10001 2.12545 2.13995 2.18949 2.24876 2.26134 2.32281 2.34430 2.36872 2.40712 2.44196 2.47536 2.53686 2.54797 2.56882 2.60244 2.64986 2.65480 2.68949 2.74830 2.78130 2.80145 2.82050 2.85676 2.86449 2.92667 2.97432 3.20011 3.21063 3.22630 3.27047 3.35650 3.35657 3.37322 3.39780 3.43893 3.48090 3.96122 4.16100 4.31703 4.38842 4.46032 4.59309 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N O H H C H H H C H H C H H H -0.013499 -0.086442 -0.386755 0.459916 0.457458 -0.483930 0.229805 0.231277 0.228589 -0.131380 0.230330 0.200543 -0.523759 0.184757 0.212877 0.190213 1.00000 1.55726948e+00 -2.96827827e-01 -9.76379473e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9582 -0.7545 -0.2482 4.0371 -11.0036 -30.8593 -32.1277 -4.6395 0.8606 -0.6321 13.6599 -6.1958 -7.4641 -4.6395 0.8606 -0.6321 68.6788 2.7254 -0.1173 -4.8068 -13.0556 1.4677 8.7938 -2.5786 0.1731 -2.3613 -270.1933 -280.8216 -65.0848 -49.9461 3.9337 -19.6206 -0.2040 6.4526 -4.7693 -122.5850 -67.3901 -62.6699 -6.6420 3.2624 -12.8767 0 -288.0101057 5.589E-9 1.207E-5 10.155808,-4.6064207,-5.5493873,-3.4493658,0.639808,-0.4699565 C01 [X(C4H10N1O1)] 1.5233428 -0.2844793 -0.0970054 -0.000013461 -0.000005846 0.000002972 0.000013619 -0.000006277 0.000018054 -0.000011803 0.000000686 0.000020996 0.000007267 -0.000013189 0.000031606 -0.000011991 -0.000002156 0.000031854 0.000007420 -0.000003306 -0.000013662 0.000012335 0.000001215 -0.000013489 -0.000003435 0.000006677 -0.000014052 0.000004471 0.000002014 -0.000007710 0.000021386 0.000005272 -0.000009747 0.000010699 -0.000003617 -0.000001963 0.000000650 -0.000002208 0.000010457 -0.000013947 0.000000771 -0.000006683 -0.000003371 0.000006659 -0.000022498 -0.000004395 0.000006081 -0.000014716 -0.000015443 0.000007223 -0.000011420 78.0489 AuxInfo=1/0/N:1;6;10;13;2;3;4;5;7;8;9;11;12;14;15;16/rA:16nC0N0O0H0H0C0H0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.006,.4519,-.0901;1.208,.7784,.167;2.1606,-.5606,.0414;2.814,-.3178,-.6393;2.6294,-.582,.8951;-.8756,1.6733,.0285;-1.4478,1.7733,-.8978;-1.5705,1.517,.8577;-.3021,2.5832,.2065;-.5859,-.8687,-.4905;-.8393,-.7616,-1.5533;.1636,-1.6555,-.4111;-1.8465,-1.2284,.3067;-2.6536,-.5112,.1442;-2.2021,-2.2057,-.0242;-1.64,-1.2918,1.378; Gaussian 09 GINC-KIMIK2090 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 0 0 0 0 0 0 78.0489 AuxInfo=1/0/N:1;6;10;13;2;3;4;5;7;8;9;11;12;14;15;16/rA:16nC0N0O0H0H0C0H0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.006,.4519,-.0901;1.208,.7784,.167;2.1606,-.5606,.0414;2.814,-.3178,-.6393;2.6294,-.582,.8951;-.8756,1.6733,.0285;-1.4478,1.7733,-.8978;-1.5704,1.517,.8577;-.3021,2.5832,.2065;-.5859,-.8687,-.4905;-.8393,-.7616,-1.5533;.1636,-1.6555,-.4111;-1.8465,-1.2284,.3067;-2.6536,-.5112,.1442;-2.2021,-2.2057,-.0242;-1.64,-1.2918,1.378; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 14 16 1 1 12 1 1 1 12 1 1 12 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 1 0 1 1 0 1 1 1 -3.6000000 -4.5500000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-18221.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 3 3 6 6 6 10 10 10 13 13 13 2 6 10 3 4 5 7 8 9 11 12 13 14 15 16 1.2719 1.511 1.5015 1.648 0.9743 0.9742 1.0934 1.0931 1.0902 1.0979 1.0895 1.5343 1.0918 1.0914 1.0928 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 2 2 6 1 2 2 4 1 1 1 7 7 8 1 1 1 11 11 12 10 10 10 14 14 15 1 1 1 2 3 3 3 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 6 10 10 3 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 14 15 16 15 16 16 109.1481 130.7106 120.1259 108.8002 103.7945 103.2468 107.1527 108.2266 108.3518 112.3705 108.8508 109.7113 109.2592 105.2664 110.1544 113.0507 107.4384 109.6478 110.9821 112.0896 108.6726 111.5684 107.5947 108.8813 107.8685 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 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 6 10 2 2 2 10 10 10 2 2 2 6 6 6 1 1 2 1 1 1 11 11 11 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 10 10 10 10 10 10 10 10 10 2 2 6 6 6 6 6 6 10 10 10 10 10 10 3 3 4 13 13 13 13 13 13 13 13 13 3 3 7 8 9 7 8 9 11 12 13 11 12 13 4 5 5 14 15 16 14 15 16 14 15 16 179.7685 -1.689 126.9822 -115.1369 5.6819 -51.7404 66.1404 -173.0408 -107.2647 8.2714 133.0708 71.1434 -173.3205 -48.5211 121.4561 -126.842 108.8271 62.4853 -178.7307 -59.9241 -54.6289 64.155 -177.0384 -173.1659 -54.382 64.4246 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 3.00e-01 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. 0.00080 0.00201 0.00309 0.00326 0.01922 0.03191 0.03711 0.04402 0.04500 0.04655 0.04753 0.05576 0.05695 0.05960 0.07993 0.09831 0.11518 0.11679 0.12603 0.12740 0.14165 0.14864 0.15577 0.17023 0.18863 0.19669 0.23984 0.29271 0.31377 0.33479 0.34334 0.34936 0.35062 0.35162 0.35436 0.35533 0.35769 0.35856 0.47752 0.51205 0.51614 0.74478 Angle between quadratic step and forces= 75.70 degrees. 1 2 0.00034327 0.00000010 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.40348 2.85538 2.83741 3.11434 1.84114 1.84102 2.06621 2.06559 2.06023 2.07469 2.05894 2.89933 2.06325 2.06238 2.06518 1.90499 2.28133 2.09659 1.89892 1.81156 1.80200 1.87017 1.88891 1.89109 1.96124 1.89980 1.91482 1.90693 1.83725 1.92256 1.97311 1.87515 1.91371 1.93700 1.95633 1.89669 1.94724 1.87788 1.90034 1.88266 3.13755 -0.02948 2.21626 -2.00952 0.09917 -0.90304 1.15437 -3.02013 -1.87212 0.14436 2.32252 1.24169 -3.02501 -0.84685 2.11981 -2.21381 1.89939 1.09057 -3.11944 -1.04587 -0.95345 1.11972 -3.08990 -3.02232 -0.94915 1.12442 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 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00003 -0.00022 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00002 0.00014 -0.00006 0.00001 0.00006 -0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00005 -0.00004 0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00014 -0.00011 0.00079 0.00079 0.00073 0.00076 0.00076 0.00070 -0.00019 -0.00011 -0.00013 -0.00015 -0.00007 -0.00009 -0.00023 -0.00019 -0.00001 -0.00022 -0.00022 -0.00021 -0.00020 -0.00020 -0.00019 -0.00021 -0.00021 -0.00019 0.00004 -0.00004 -0.00003 -0.00022 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00002 0.00014 -0.00006 0.00001 0.00006 -0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00005 -0.00004 0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00014 -0.00011 0.00079 0.00079 0.00073 0.00076 0.00076 0.00070 -0.00019 -0.00011 -0.00013 -0.00015 -0.00007 -0.00009 -0.00023 -0.00019 -0.00001 -0.00022 -0.00022 -0.00021 -0.00020 -0.00020 -0.00019 -0.00021 -0.00021 -0.00019 2.40351 2.85534 2.83738 3.11412 1.84115 1.84102 2.06620 2.06561 2.06024 2.07468 2.05894 2.89937 2.06325 2.06237 2.06518 1.90504 2.28128 2.09660 1.89890 1.81170 1.80193 1.87018 1.88897 1.89107 1.96124 1.89978 1.91483 1.90690 1.83727 1.92260 1.97307 1.87519 1.91367 1.93698 1.95633 1.89669 1.94722 1.87789 1.90034 1.88269 3.13741 -0.02959 2.21705 -2.00873 0.09990 -0.90228 1.15513 -3.01943 -1.87231 0.14425 2.32239 1.24154 -3.02509 -0.84695 2.11958 -2.21400 1.89938 1.09035 -3.11966 -1.04608 -0.95366 1.11951 -3.09009 -3.02252 -0.94935 1.12423 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001264 0.000343 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.840304e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 3 3 6 6 6 10 10 10 13 13 13 2 6 10 3 4 5 7 8 9 11 12 13 14 15 16 1.2719 1.511 1.5015 1.648 0.9743 0.9742 1.0934 1.0931 1.0902 1.0979 1.0895 1.5343 1.0918 1.0914 1.0928 -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 2 2 6 1 2 2 4 1 1 1 7 7 8 1 1 1 11 11 12 10 10 10 14 14 15 1 1 1 2 3 3 3 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 6 10 10 3 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 14 15 16 15 16 16 109.1481 130.7106 120.1259 108.8002 103.7945 103.2468 107.1527 108.2266 108.3518 112.3705 108.8508 109.7113 109.2592 105.2664 110.1544 113.0507 107.4384 109.6478 110.9821 112.0896 108.6726 111.5684 107.5947 108.8813 107.8685 -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 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 6 10 2 2 2 10 10 10 2 2 2 6 6 6 1 1 2 1 1 1 11 11 11 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 10 10 10 10 10 10 10 10 2 2 6 6 6 6 6 6 10 10 10 10 10 10 3 3 4 13 13 13 13 13 13 13 13 3 3 7 8 9 7 8 9 11 12 13 11 12 13 4 5 5 14 15 16 14 15 16 14 15 179.7685 -1.689 126.9822 -115.1369 5.6819 -51.7404 66.1404 -173.0408 -107.2647 8.2714 133.0708 71.1434 -173.3205 -48.5211 121.4561 -126.842 108.8271 62.4853 -178.7307 -59.9241 -54.6289 64.155 -177.0384 -173.1659 -54.382 -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 16 16 16 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 -0.0075292097 0.000000 1.271865 0.000000 2.384255 1.648038 0.000000 2.962947 2.104990 0.974290 0.000000 2.986942 2.097845 0.974223 1.567868 0.000000 1.511002 2.271894 3.769455 4.245418 4.257022 0.000000 2.124174 3.029373 4.398810 4.754200 5.038397 1.093392 0.000000 2.125546 2.956768 4.347807 4.983069 4.695315 1.093065 1.778373 0.000000 2.173859 2.353615 3.996966 4.340686 4.368782 1.090229 1.785557 1.780318 0.000000 1.501492 2.522552 2.814396 3.447447 3.512864 2.610554 2.808755 2.911791 3.533020 0.000000 2.080364 3.085842 3.403290 3.791915 4.249551 2.903817 2.688076 3.397010 3.817531 1.097877 0.000000 2.137503 2.710879 2.321944 2.977591 2.989814 3.514849 3.819729 3.831688 4.308754 1.089546 1.763346 0.000000 2.532275 3.657437 4.070996 4.841938 4.560491 3.072459 3.258879 2.813769 4.113877 1.534259 2.166106 2.176744 0.000000 2.838258 4.071316 4.815502 5.526821 5.336561 2.819026 2.785531 2.407516 3.887068 2.192240 2.497216 3.091002 1.091823 0.000000 3.455827 4.535456 4.662994 5.394789 5.179303 4.099924 4.143108 3.877592 5.157290 2.148765 2.506226 2.459471 1.091362 1.761684 0.000000 2.811489 3.723287 4.094530 4.985557 4.354852 3.346167 3.822419 2.857405 4.263534 2.186554 3.084566 2.566336 1.092846 1.777258 1.765588 0.000000 4.5827290 2.5665520 1.7825986 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= 164 RedAO= T EigKep= 4.85D-05 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -288.010105673622 -288.010105674 1 2.853416392407e+02 -1.157418724591e+03 3.355119656017e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=185421976. IVT= 101566 IEndB= 101566 NGot= 2952790016 MDV= 2769614021 LenX= 2769614021 LenY= 2769586684 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2952789688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=185325638. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.59D-15 1.96D-09 XBig12= 3.02D+01 2.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.59D-15 1.96D-09 XBig12= 2.52D+00 2.96D-01. 48 vectors produced by pass 2 Test12= 6.59D-15 1.96D-09 XBig12= 5.53D-02 6.03D-02. 48 vectors produced by pass 3 Test12= 6.59D-15 1.96D-09 XBig12= 3.95D-04 3.19D-03. 48 vectors produced by pass 4 Test12= 6.59D-15 1.96D-09 XBig12= 2.18D-06 1.91D-04. 48 vectors produced by pass 5 Test12= 6.59D-15 1.96D-09 XBig12= 1.06D-08 1.11D-05. 30 vectors produced by pass 6 Test12= 6.59D-15 1.96D-09 XBig12= 4.97D-11 9.68D-07. 4 vectors produced by pass 7 Test12= 6.59D-15 1.96D-09 XBig12= 2.17D-13 6.98D-08. 3 vectors produced by pass 8 Test12= 6.59D-15 1.96D-09 XBig12= 2.91D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 325 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.058 -3.196 58.029 1.427 0.982 45.017 74.594 -4.013 60.210 2.748 1.371 51.217 (Enter /mnt/data/applications/G09/g09/l716.exe) PT720.500S Fri Dec 6 14:16:47 2024 -10.44740 -1.44145 -1.23536 -1.05872 -1.00262 -0.92278 -0.90971 -0.85064 -0.78224 -0.76950 -0.72589 -0.69222 -0.67528 -0.64950 -0.64116 -0.62692 -0.60138 -0.59209 -0.58988 -0.17520 -0.13423 -0.09895 -0.04593 -0.03710 -0.03239 -0.01433 -0.00970 -0.00560 0.00682 0.01101 0.02440 0.03425 0.03993 0.04617 0.05142 0.05251 0.05453 0.07838 0.09065 0.10263 0.11353 0.11396 0.12014 0.13425 0.14036 0.14330 0.16354 0.16772 0.18873 0.20120 0.20542 0.22583 0.23567 0.24974 0.26375 0.29011 0.29209 0.33399 0.41198 0.52576 0.54427 0.56148 0.57461 0.59165 0.60061 0.62958 0.63917 0.65668 0.70401 0.74371 0.78727 0.80732 0.82380 0.87035 0.87655 0.88845 0.89972 0.91173 0.91868 0.93896 0.97006 0.99802 1.00928 1.01305 1.03562 1.05906 1.07376 1.10123 1.17941 1.18831 1.23876 1.27036 1.28897 1.30846 1.41514 1.43802 1.47829 1.52048 1.54216 1.57808 1.66752 1.67786 1.70406 1.73462 1.78332 1.82317 1.85062 1.90120 1.95666 1.98182 1.99969 2.03247 2.04586 2.06352 2.07400 2.08633 2.10001 2.12545 2.13995 2.18949 2.24876 2.26134 2.32281 2.34430 2.36872 2.40712 2.44196 2.47536 2.53686 2.54797 2.56882 2.60244 2.64986 2.65480 2.68949 2.74830 2.78130 2.80144 2.82050 2.85676 2.86449 2.92667 2.97432 3.20011 3.21063 3.22630 3.27046 3.35650 3.35657 3.37322 3.39780 3.43893 3.48090 3.96122 4.16100 4.31703 4.38842 4.46032 4.59309 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N O H H C H H H C H H C H H H -0.013499 -0.086441 -0.386755 0.459916 0.457458 -0.483930 0.229805 0.231277 0.228589 -0.131380 0.230330 0.200543 -0.523759 0.184757 0.212877 0.190213 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 10 13 C N O C C C -0.013499 -0.086441 0.530619 0.205741 0.299493 0.064088 1.00000 1.55726993e+00 -2.96827348e-01 -9.76378018e-02 7.30582510e+01 -3.19559820e+00 5.80291005e+01 1.42653848e+00 9.81992106e-01 4.50174908e+01 -24.8321 -13.1382 0.0010 0.0013 0.0015 16.8562 49.7089 165.1628 166.5768 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.0128 165.0355 166.5625 215.3872 258.5484 269.5368 330.0747 368.4590 414.2171 568.5161 631.4845 770.9927 797.2615 891.1591 933.0167 1006.9817 1021.1003 1036.6736 1096.0896 1122.1147 1232.1002 1301.1994 1385.8556 1404.5119 1445.7391 1468.3184 1478.9447 1497.2303 1511.0560 1522.6412 1647.0541 1700.8555 3078.0780 3086.7439 3089.2840 3172.9195 3180.0930 3182.4578 3191.6451 3202.7925 3725.9724 3826.9128 2.1337 1.1388 1.0812 1.4018 2.9804 3.2590 1.7478 4.1705 2.8164 2.8229 4.9127 2.9847 1.2178 1.3000 1.1574 1.7691 1.3464 1.5285 1.9944 1.7955 2.6465 1.4591 1.2468 1.1986 1.1976 1.0899 1.0644 1.0713 1.0490 1.0428 1.0994 6.1664 1.0681 1.0349 1.0368 1.1015 1.1033 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