Gaussian 09 GINC-KIMIK2087 EGARCIAP opt freq EM64L-G09RevD.01 5-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) FTS #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 82.0376 1 1 AuxInfo=1/0/N:1;3;13;2;7;10;4;5;6;8;9;11;12;14;15;16/rA:16nC0N0C0H0H0H0O0H0H0O0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-.7214,-.6122,.2925;-.3729,.3809,-.235;-1.9883,.0455,-.8472;-2.0162,-.7729,-1.5739;-1.9405,1.0142,-1.3624;-.8391,-1.535,.8712;1.5942,.0968,1.2434;2.2758,.069,.5399;1.7628,.925,1.7064;3.4855,.0015,-.714;3.4563,-.3392,-1.6141;4.3457,-.2692,-.3751;-3.1147,.0916,.2019;-3.1411,-.8343,.7377;-2.9328,.8943,.8856;-4.0529,.2466,-.2887; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29476.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd 6-31+g(d, 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/5=1,8=7,11=1,14=-1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 14 12 1 1 1 16 1 1 16 1 1 12 1 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 1 0 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 R16 1 1 1 1 2 3 3 3 7 7 8 10 10 13 13 13 2 3 6 7 7 4 5 13 8 9 10 11 12 14 15 16 1.1773 1.8266 1.0956 2.6018 2.4771 1.0949 1.0982 1.54 0.9799 0.9637 1.7436 0.9629 0.9634 1.07 1.07 1.07 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 2 3 3 6 1 1 1 4 4 5 1 1 2 2 8 8 8 11 3 3 3 14 14 15 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 10 10 10 13 13 13 13 13 13 3 6 7 7 4 5 13 5 13 13 8 9 8 9 9 11 12 12 14 15 16 15 16 16 67.7897 123.9445 138.3465 97.5914 99.3635 125.4629 95.3366 110.4295 117.1188 108.9684 110.4222 124.4362 97.3031 109.0917 104.3356 131.6753 112.1698 104.8661 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 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 A25 A26 A27 A28 2 7 2 7 1 8 1 8 6 10 6 10 3 4 3 4 -1 -1 -2 -2 191.7342 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7677 179.0494 180.5873 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 2 2 2 6 6 6 7 7 7 3 3 6 6 1 1 1 4 4 4 5 5 5 1 1 2 2 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 7 7 7 7 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 4 5 13 4 5 13 4 5 13 8 9 8 9 14 15 16 14 15 16 14 15 16 11 12 11 12 11 12 116.124 -7.3665 -125.2293 -62.9254 173.5841 55.7213 121.9983 -1.4923 -119.3551 -69.703 55.4413 114.4162 -120.4395 -47.1912 72.8089 -167.1911 56.19 176.19 -63.81 -177.6023 -57.6022 62.3977 -8.56 -145.5104 -32.6156 -169.5661 -144.6017 78.4478 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 7.00e-02 1.00e-07 1.00e-06 82 100 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= 1.45D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Berny optimization. saddle point Step number 40 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03335 0.00050 0.00060 0.00161 0.00214 0.00260 0.00335 0.00440 0.00632 0.01320 0.01412 0.01550 0.01671 0.01977 0.02019 0.02573 0.03407 0.04487 0.04549 0.04730 0.05056 0.05976 0.08140 0.08494 0.10760 0.13016 0.14656 0.17123 0.22747 0.29254 0.32145 0.33959 0.34846 0.35415 0.39598 0.39898 0.39983 0.49612 0.55289 0.55338 0.55963 1.09415 1.589954106e-10 0.00000000e+00 Linear search 1 2 0.00028648 0.00000006 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.24187 3.24898 2.04537 4.86577 4.80688 2.06938 2.06472 2.84799 1.85085 1.81751 3.34130 1.81712 1.81718 2.06224 2.06277 2.07074 1.45518 2.15400 2.76658 1.36260 1.64450 2.00876 1.86031 1.87284 2.07153 1.98418 2.12407 2.28919 2.00161 2.14729 1.84750 2.16212 2.15141 1.86039 1.97184 1.94308 1.85823 1.91623 1.88924 1.88141 3.60918 3.07517 3.15786 3.15120 2.20571 0.26242 -1.95481 -0.95215 -2.89545 1.17051 2.19576 0.25247 -1.96476 -1.42604 1.45569 1.72095 -1.68051 -0.88976 1.27592 -2.96118 0.93435 3.10003 -1.13707 -3.12153 -0.95585 1.09024 1.70334 -1.95870 1.19727 -2.46477 -1.23854 1.38260 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00011 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00005 -0.00008 0.00004 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00006 -0.00012 0.00007 -0.00030 -0.00003 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00010 0.00006 0.00008 -0.00009 -0.00011 -0.00007 -0.00014 -0.00017 -0.00012 0.00061 0.00059 0.00063 -0.00076 -0.00124 -0.00011 -0.00060 -0.00009 -0.00008 -0.00009 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 0.00035 0.00045 0.00034 0.00045 0.00071 0.00081 0.00000 -0.00001 0.00000 0.00011 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00005 -0.00008 0.00004 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00006 -0.00012 0.00007 -0.00030 -0.00003 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00010 0.00006 0.00008 -0.00009 -0.00011 -0.00007 -0.00014 -0.00017 -0.00012 0.00061 0.00059 0.00063 -0.00076 -0.00124 -0.00011 -0.00060 -0.00009 -0.00008 -0.00009 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 0.00035 0.00045 0.00034 0.00045 0.00071 0.00081 2.24187 3.24897 2.04537 4.86588 4.80704 2.06938 2.06473 2.84799 1.85085 1.81751 3.34128 1.81712 1.81718 2.06224 2.06277 2.07074 1.45520 2.15403 2.76663 1.36252 1.64454 2.00874 1.86029 1.87284 2.07154 1.98417 2.12413 2.28907 2.00168 2.14698 1.84747 2.16216 2.15139 1.86039 1.97184 1.94309 1.85822 1.91623 1.88925 1.88141 3.60923 3.07508 3.15792 3.15128 2.20562 0.26231 -1.95488 -0.95230 -2.89561 1.17039 2.19637 0.25306 -1.96413 -1.42680 1.45445 1.72084 -1.68111 -0.88984 1.27584 -2.96127 0.93431 3.09999 -1.13712 -3.12157 -0.95589 1.09019 1.70369 -1.95825 1.19762 -2.46432 -1.23784 1.38341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000837 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.710025e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 3 3 3 7 7 8 10 10 13 13 13 2 3 6 7 7 4 5 13 8 9 10 11 12 14 15 16 1.1863 1.7193 1.0824 2.5749 2.5437 1.0951 1.0926 1.5071 0.9794 0.9618 1.7681 0.9616 0.9616 1.0913 1.0916 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 6 1 1 1 4 4 5 1 1 2 2 8 8 8 11 3 3 3 14 14 15 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 10 10 10 13 13 13 13 13 13 3 6 7 7 4 5 13 5 13 13 8 9 8 9 9 11 12 12 14 15 16 15 16 16 83.3756 123.4151 158.5133 78.0713 94.223 115.0932 106.5882 107.3057 118.6902 113.6854 121.7002 131.1609 114.6839 123.0304 105.8537 123.8804 123.2666 106.5923 112.9782 111.3305 106.4685 109.7917 108.2456 107.7969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 2 7 2 1 8 1 6 10 6 3 4 3 -1 -1 -2 206.7907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.1945 180.9323 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 2 2 2 6 6 6 7 7 7 3 3 6 6 1 1 1 4 4 4 5 5 5 1 1 2 2 9 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 7 7 7 7 7 3 3 3 3 3 3 3 3 3 7 7 7 7 13 13 13 13 13 13 13 13 13 10 10 10 10 10 4 5 13 4 5 13 4 5 13 8 9 8 9 14 15 16 14 15 16 14 15 16 11 12 11 12 11 126.3778 15.0353 -112.0024 -54.5545 -165.897 67.0653 125.8078 14.4653 -112.5724 -81.7059 83.4047 98.6031 -96.2862 -50.9794 73.1049 -169.6631 53.5343 177.6186 -65.1494 -178.8504 -54.766 62.466 97.5943 -112.2253 68.5986 -141.2209 -70.9633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0058111929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82.0376 AuxInfo=1/0/N:1;3;13;2;7;10;4;5;6;8;9;11;12;14;15;16/rA:16nC0N0C0H0H0H0O0H0H0O0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-.7214,-.6123,.2925;-.3729,.3809,-.235;-1.9883,.0455,-.8472;-2.0162,-.7729,-1.574;-1.9405,1.0142,-1.3624;-.8391,-1.535,.8712;1.5942,.0968,1.2434;2.2758,.069,.5399;1.7628,.925,1.7064;3.4855,.0015,-.714;3.4563,-.3392,-1.6141;4.3457,-.2692,-.3751;-3.1147,.0916,.2019;-3.1411,-.8342,.7377;-2.9328,.8943,.8856;-4.0529,.2466,-.2887; 0.000000 1.177302 0.000000 1.826631 1.759778 0.000000 2.277294 2.413431 1.094863 0.000000 2.621100 2.032143 1.098169 1.801129 0.000000 1.095586 2.260937 2.602273 2.818775 3.563798 0.000000 2.601766 2.477055 4.148210 4.661479 4.486209 2.953409 0.000000 3.083616 2.777259 4.484086 4.857866 4.721154 3.519317 0.979926 0.000000 3.245538 2.937007 4.622208 5.284364 4.810369 3.676858 0.963677 1.535110 0.000000 4.368966 3.906455 5.475577 5.622134 5.557656 4.855535 2.723492 1.743601 3.111070 0.000000 4.600319 4.133147 5.511746 5.489823 5.569588 5.104657 3.438442 2.489980 3.935973 0.962907 0.000000 5.122366 4.765171 6.359314 6.493453 6.491379 5.480651 3.213075 2.288206 3.525595 0.963357 1.526836 0.000000 2.496285 2.791471 1.540000 2.259975 2.162637 2.876130 4.822752 5.401158 5.171872 6.664071 6.830918 7.491354 0.000000 2.470316 3.175830 2.148263 2.571552 3.044436 2.410005 4.852438 5.495286 5.299223 6.835058 7.021528 7.590092 1.070000 0.000000 2.740714 2.841204 2.148263 3.109460 2.460158 3.207047 4.610620 5.284881 4.766878 6.674588 6.970665 7.477892 1.070000 1.747303 0.000000 3.489155 3.682872 2.148263 2.615180 2.490827 3.853312 5.853188 6.385187 6.185697 7.554366 7.647723 8.414837 1.070000 1.747303 1.747303 0.000000 7.2438611 1.0036547 0.9248179 -10.48215 -1.32222 -1.26141 -1.22887 -1.06911 -0.93893 -0.91668 -0.77884 -0.77088 -0.76386 -0.74152 -0.72627 -0.69757 -0.66106 -0.64821 -0.63916 -0.63479 -0.58864 -0.54604 -0.51879 -0.16119 -0.15744 -0.12077 -0.06658 -0.06121 -0.04189 -0.03271 -0.01656 -0.00442 0.00590 0.00810 0.01345 0.03032 0.04147 0.04550 0.06572 0.06928 0.08196 0.09457 0.09471 0.11045 0.11825 0.12971 0.14149 0.14977 0.16183 0.16947 0.18524 0.18916 0.20230 0.20771 0.23479 0.23910 0.25323 0.25769 0.28850 0.30459 0.38381 0.41028 0.50362 0.52076 0.53307 0.56114 0.58190 0.61800 0.62731 0.68464 0.72510 0.82417 0.82675 0.85272 0.85822 0.89546 0.90867 0.92423 0.95492 0.96483 0.97642 0.99430 1.01935 1.04919 1.05976 1.08537 1.09180 1.10635 1.11210 1.14061 1.15453 1.19171 1.20398 1.24271 1.29068 1.30889 1.35123 1.39355 1.46149 1.46651 1.48683 1.50351 1.52676 1.53155 1.56524 1.57928 1.59696 1.69948 1.71375 1.76474 1.77936 1.89977 1.94311 1.96667 1.99521 2.01893 2.03858 2.05759 2.07939 2.15663 2.18674 2.20092 2.25855 2.26600 2.31592 2.33182 2.33432 2.37186 2.42816 2.48030 2.49149 2.54527 2.54962 2.58265 2.62049 2.63038 2.64360 2.65062 2.68327 2.72282 2.76214 2.80487 2.82614 2.85683 2.98676 3.02309 3.16971 3.23868 3.29800 3.32285 3.40704 3.41208 3.43464 3.47766 3.49849 3.64364 4.03862 4.11527 4.27043 4.29757 4.50269 4.56095 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N C H H H O H H O H H C H H H 0.235875 -0.048126 -0.277319 0.262538 0.284903 0.353057 -0.816187 0.454853 0.392180 -0.777188 0.393083 0.399667 -0.506788 0.183679 0.226236 0.239539 1.00000 -3.1986 -2.1199 -1.7698 4.2257 2.5728 -30.7724 -29.1555 -0.9859 -2.1578 2.2475 21.6911 -11.6540 -10.0371 -0.9859 -2.1578 2.2475 70.4910 -4.1961 -8.9344 -0.1233 -11.1722 -22.0843 10.3254 1.9751 4.9709 13.3832 -586.7881 -58.7398 -146.8206 -80.1437 -49.3696 5.6071 -1.6343 -19.1844 14.8433 -207.6256 -175.7943 -27.6778 27.9330 2.9022 3.2924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82.0376 AuxInfo=1/0/N:1;3;13;2;7;10;4;5;6;8;9;11;12;14;15;16/rA:16nC0N0C0H0H0H0O0H0H0O0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-.7567,-.3129,.0844;-.4958,.762,-.3445;-2.234,-.0729,-.7618;-2.1613,-1.0128,-1.3191;-2.223,.7397,-1.4921;-.5406,-1.1992,.6668;1.6086,.1937,.9667;2.4056,.0458,.4169;1.905,.7012,1.728;3.7747,-.2743,-.6551;4.2137,.401,-1.1803;4.4288,-.9585,-.4854;-3.3107,.067,.2834;-3.2986,-.7397,1.0181;-3.2477,1.0309,.7918;-4.2675,.0314,-.2496; 0.000000 1.186349 0.000000 1.719288 1.973013 0.000000 2.105329 2.621789 1.095069 0.000000 2.396467 2.073841 1.092604 1.762042 0.000000 1.082361 2.207057 2.485365 2.570068 3.354181 0.000000 2.574855 2.543693 4.221889 4.570825 4.585253 2.578624 0.000000 3.199927 3.083911 4.788457 4.999075 5.054634 3.208223 0.979429 0.000000 3.288586 3.172142 4.891824 5.362597 5.235528 3.273974 0.961785 1.548867 0.000000 4.591581 4.405418 6.013063 6.018523 6.140125 4.607095 2.746157 1.768140 3.182234 0.000000 5.178258 4.796662 6.478632 6.531360 6.453099 5.345681 3.382150 2.438554 3.725323 0.961577 0.000000 5.256585 5.218399 6.727119 6.642881 6.938560 5.106983 3.374877 2.432349 3.744764 0.961610 1.541888 0.000000 2.589740 2.966677 1.507090 2.248353 2.188166 3.069814 4.968164 5.717907 5.449140 7.155487 7.672731 7.844966 0.000000 2.741424 3.459501 2.178608 2.613577 3.105993 2.818004 4.995509 5.789374 5.445971 7.283484 7.910111 7.875440 1.091290 0.000000 2.917370 2.989388 2.158621 3.132527 2.520132 3.509590 4.931034 5.750699 5.247450 7.287776 7.743265 8.032312 1.091571 1.785816 0.000000 3.543385 3.843027 2.099621 2.582700 2.495145 4.030361 6.002854 6.706314 6.516104 8.058267 8.540127 8.755683 1.095789 1.772137 1.767331 0.000000 8.5675740 0.8640047 0.8267240 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= 163 163 163 163 163 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= 1.28D-04 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= 163 163 163 163 163 MxSgAt= 16 MxSgA2= 16. 1 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 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=185325652. 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= 0. 45 vectors produced by pass 0 Test12= 6.81D-15 1.96D-09 XBig12= 7.31D-02 7.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.81D-15 1.96D-09 XBig12= 1.03D-02 3.90D-02. 45 vectors produced by pass 2 Test12= 6.81D-15 1.96D-09 XBig12= 4.46D-04 3.12D-03. 45 vectors produced by pass 3 Test12= 6.81D-15 1.96D-09 XBig12= 5.55D-06 3.92D-04. 45 vectors produced by pass 4 Test12= 6.81D-15 1.96D-09 XBig12= 2.85D-08 1.68D-05. 45 vectors produced by pass 5 Test12= 6.81D-15 1.96D-09 XBig12= 1.45D-10 1.65D-06. 33 vectors produced by pass 6 Test12= 6.81D-15 1.96D-09 XBig12= 7.14D-13 1.20D-07. 5 vectors produced by pass 7 Test12= 6.81D-15 1.96D-09 XBig12= 5.01D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 308 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 60.794 2.887 53.672 4.200 -4.511 52.169 -1.25840842e+00 -8.34013478e-01 -6.96277829e-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 6 7 6 1 1 1 8 1 1 8 1 1 6 1 1 1 0.008918999 -0.007517228 0.002117273 0.004902597 0.002219833 -0.000603770 -0.027417833 0.005719924 0.000988100 0.004155567 0.002332266 0.002478395 0.002676819 -0.006587062 -0.000863257 0.001717472 0.008730806 -0.005048488 0.004862243 0.003743250 0.000544851 -0.001644682 -0.002557006 0.001774100 -0.000982036 -0.003101613 0.002115747 0.004627734 -0.003830424 -0.002450436 -0.001772357 0.001978466 0.000612986 0.000001757 0.001554354 0.000882460 0.020597924 -0.005364000 -0.013094942 -0.007988269 -0.011888895 0.009418634 0.000261137 0.012170308 0.009848847 -0.012917073 0.002397022 -0.008720500 0.027417833 0.007458853 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -325.100206054726 -325.100206753106 -0.000000698380 -325.100206795824 -0.000000042718 -325.100206800417 -0.000000004593 -325.100206802281 -0.000000001864 -325.100206802356 -0.000000000076 -325.100206802375 -0.000000000019 -325.100206802379 -0.000000000004 -325.100206802 8 3.221422679274e+02 -1.203604042713e+03 3.298852691542e+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) PT4955.900S Thu Dec 5 18:12:55 2024 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 10 13 C N C O O C 0.588932 -0.048126 0.270121 0.030845 0.015562 0.142666 1.00000 -10.48182 -1.30023 -1.25914 -1.23770 -1.07335 -0.92840 -0.90710 -0.76470 -0.76432 -0.75555 -0.75196 -0.71092 -0.70590 -0.65262 -0.64900 -0.63657 -0.63135 -0.59420 -0.54358 -0.53261 -0.21873 -0.14602 -0.07222 -0.06084 -0.04748 -0.03697 -0.02586 -0.00913 -0.00359 0.00531 0.01285 0.01905 0.03234 0.04362 0.05399 0.06210 0.07464 0.08196 0.09377 0.10515 0.11742 0.11967 0.12644 0.14929 0.15458 0.16362 0.16586 0.18301 0.20047 0.20456 0.21132 0.22737 0.24023 0.24351 0.25455 0.25723 0.28824 0.33675 0.37115 0.50998 0.52074 0.54117 0.57621 0.59324 0.62572 0.65360 0.69924 0.72567 0.78302 0.82705 0.83840 0.86017 0.88667 0.90839 0.91888 0.94064 0.95711 0.97288 0.97802 1.00147 1.03634 1.04111 1.05290 1.05990 1.09708 1.10518 1.14053 1.15797 1.16677 1.20218 1.23198 1.30703 1.31972 1.37056 1.40725 1.44051 1.45563 1.49234 1.49567 1.51297 1.56669 1.58224 1.59797 1.62827 1.71853 1.74513 1.75782 1.79405 1.84523 1.93245 1.95622 1.98391 2.02721 2.06963 2.07278 2.12292 2.15800 2.18399 2.19345 2.19757 2.23854 2.28772 2.30393 2.34776 2.42543 2.43259 2.48175 2.49101 2.55327 2.56179 2.58753 2.59708 2.61192 2.62230 2.64605 2.65805 2.69397 2.73961 2.76991 2.80486 2.82091 2.98121 3.00966 3.17416 3.18080 3.30142 3.34108 3.38878 3.39121 3.39554 3.47804 3.48853 3.61804 3.96279 4.10652 4.24132 4.31671 4.46524 4.52657 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N C H H H O H H O H H C H H H 0.096280 0.075823 -0.270280 0.265385 0.285266 0.334175 -0.813925 0.457472 0.390754 -0.783926 0.399110 0.400806 -0.504407 0.203884 0.226786 0.236797 1.00000 -8.18748441e-01 -5.34269281e-01 -3.48143789e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0811 -1.3580 -0.8849 2.6378 13.0796 -31.7859 -29.8046 1.0183 -0.0344 0.2113 29.2499 -15.6156 -13.6343 1.0183 -0.0344 0.2113 100.2597 -9.6441 8.0101 11.8167 -6.7026 -25.2722 10.5996 3.7372 3.0662 0.5483 -520.9589 -73.3389 -118.7136 -40.1566 -96.2914 11.7563 -2.6864 19.0148 0.2874 -200.4664 -199.8856 -28.3093 -7.2470 0.1401 22.0222 0 -325.1002068 4.188E-9 8.398E-6 21.7465854,-11.6097968,-10.1367886,0.7570724,-0.0255657,0.1571025 C01 [X(C3H10N1O2)] -0.7817739 -0.6015707 -0.2596552 0.000001164 0.000004836 -0.000000653 -0.000001352 -0.000005889 -0.000008789 -0.000005328 -0.000008701 0.000005570 -0.000002450 -0.000012974 0.000013316 -0.000003275 -0.000015178 -0.000005883 0.000002040 0.000008895 0.000016519 0.000000040 0.000002119 -0.000002305 0.000003746 0.000009633 -0.000000905 0.000006393 0.000020826 -0.000018173 -0.000002385 -0.000010436 -0.000003724 -0.000001034 -0.000015020 -0.000012723 -0.000001991 -0.000008456 0.000001906 0.000001087 0.000005433 0.000002949 0.000001800 0.000013436 0.000013263 0.000002170 0.000011024 -0.000006645 -0.000000628 0.000000453 0.000006277 82.0376 AuxInfo=1/0/N:1;3;13;2;7;10;4;5;6;8;9;11;12;14;15;16/rA:16nC0N0C0H0H0H0O0H0H0O0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-.7567,-.3129,.0844;-.4958,.762,-.3445;-2.234,-.0729,-.7618;-2.1613,-1.0128,-1.3191;-2.223,.7397,-1.4921;-.5406,-1.1992,.6668;1.6086,.1937,.9667;2.4056,.0458,.4169;1.905,.7012,1.728;3.7747,-.2743,-.6551;4.2137,.401,-1.1803;4.4288,-.9585,-.4854;-3.3107,.067,.2834;-3.2986,-.7397,1.0181;-3.2477,1.0309,.7918;-4.2675,.0314,-.2496; Gaussian 09 GINC-KIMIK2087 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 82.0376 AuxInfo=1/0/N:1;3;13;2;7;10;4;5;6;8;9;11;12;14;15;16/rA:16nC0N0C0H0H0H0O0H0H0O0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-.7567,-.3129,.0844;-.4958,.762,-.3445;-2.234,-.0729,-.7618;-2.1613,-1.0128,-1.3191;-2.223,.7397,-1.4921;-.5406,-1.1992,.6668;1.6086,.1937,.9667;2.4056,.0458,.4169;1.905,.7012,1.728;3.7747,-.2743,-.6551;4.2137,.401,-1.1803;4.4288,-.9585,-.4854;-3.3107,.067,.2834;-3.2986,-.7397,1.0181;-3.2477,1.0309,.7918;-4.2675,.0314,-.2496; 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 12 1 1 1 16 1 1 16 1 1 12 1 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 1 0 1 1 0 1 1 0 1 1 1 -3.6000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -5.6000000 -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-29477.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 3 3 3 7 7 8 10 10 13 13 13 2 3 6 7 7 4 5 13 8 9 10 11 12 14 15 16 1.1863 1.7193 1.0824 2.5749 2.5437 1.0951 1.0926 1.5071 0.9794 0.9618 1.7681 0.9616 0.9616 1.0913 1.0916 1.0958 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 2 3 3 6 1 1 1 4 4 5 1 1 2 2 8 8 8 11 3 3 3 14 14 15 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 10 10 10 13 13 13 13 13 13 3 6 7 7 4 5 13 5 13 13 8 9 8 9 9 11 12 12 14 15 16 15 16 16 83.3756 123.4151 158.5133 78.0713 94.223 115.0932 106.5882 107.3057 118.6902 113.6854 121.7002 131.1609 114.6839 123.0304 105.8537 123.8804 123.2666 106.5923 112.9782 111.3305 106.4685 109.7917 108.2456 107.7969 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 A25 A26 A27 A28 2 7 2 7 1 8 1 8 6 10 6 10 3 4 3 4 -1 -1 -2 -2 206.7907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.1945 180.9323 180.5506 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 2 2 2 6 6 6 7 7 7 3 3 6 6 1 1 1 4 4 4 5 5 5 1 1 2 2 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 7 7 7 7 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 4 5 13 4 5 13 4 5 13 8 9 8 9 14 15 16 14 15 16 14 15 16 11 12 11 12 11 12 126.3778 15.0353 -112.0024 -54.5545 -165.897 67.0653 125.8078 14.4653 -112.5724 -81.7059 83.4047 98.6031 -96.2862 -50.9794 73.1049 -169.6631 53.5343 177.6186 -65.1494 -178.8504 -54.766 62.466 97.5943 -112.2253 68.5986 -141.2209 -70.9633 79.2171 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 7.00e-02 1.00e-07 1.00e-07 2 2 Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01718 0.00049 0.00054 0.00180 0.00242 0.00264 0.00354 0.00389 0.00605 0.01083 0.01297 0.01316 0.01435 0.01867 0.01954 0.02240 0.02903 0.04051 0.04323 0.04605 0.05615 0.06261 0.08010 0.09399 0.10172 0.12804 0.13220 0.16018 0.17617 0.19194 0.31826 0.34546 0.34610 0.35306 0.35441 0.35578 0.38078 0.49720 0.55678 0.56092 0.56651 1.01937 R5 A25 A1 R2 R4 1 0.73236 -0.31262 -0.29205 0.28425 -0.26007 A3 A4 A5 A6 D15 Angle between quadratic step and forces= 70.38 degrees. 1 2 0.00033017 0.00000012 0.00000008 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.24187 3.24898 2.04537 4.86577 4.80688 2.06938 2.06472 2.84799 1.85085 1.81751 3.34130 1.81712 1.81718 2.06224 2.06277 2.07074 1.45518 2.15400 2.76658 1.36260 1.64450 2.00876 1.86031 1.87284 2.07153 1.98418 2.12407 2.28919 2.00161 2.14729 1.84750 2.16212 2.15141 1.86039 1.97184 1.94308 1.85823 1.91623 1.88924 1.88141 3.60918 3.07517 3.15786 3.15120 2.20571 0.26242 -1.95481 -0.95215 -2.89545 1.17051 2.19576 0.25247 -1.96476 -1.42604 1.45569 1.72095 -1.68051 -0.88976 1.27592 -2.96118 0.93435 3.10003 -1.13707 -3.12153 -0.95585 1.09024 1.70334 -1.95870 1.19727 -2.46477 -1.23854 1.38260 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00013 0.00031 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00004 0.00016 -0.00021 0.00008 -0.00002 -0.00004 0.00000 0.00002 -0.00003 0.00007 -0.00014 0.00002 -0.00037 -0.00006 0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00011 -0.00016 0.00007 0.00010 -0.00023 -0.00027 -0.00018 -0.00029 -0.00034 -0.00025 0.00040 0.00035 0.00044 -0.00054 -0.00129 0.00005 -0.00070 -0.00019 -0.00018 -0.00020 -0.00010 -0.00010 -0.00011 -0.00011 -0.00010 -0.00012 0.00057 0.00058 0.00060 0.00062 0.00114 0.00115 0.00000 -0.00005 0.00001 0.00013 0.00031 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00004 0.00016 -0.00021 0.00008 -0.00002 -0.00004 0.00000 0.00002 -0.00003 0.00007 -0.00014 0.00002 -0.00037 -0.00006 0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00011 -0.00016 0.00007 0.00010 -0.00023 -0.00027 -0.00018 -0.00029 -0.00034 -0.00025 0.00040 0.00035 0.00044 -0.00054 -0.00129 0.00005 -0.00070 -0.00019 -0.00018 -0.00020 -0.00010 -0.00010 -0.00011 -0.00011 -0.00010 -0.00012 0.00057 0.00058 0.00060 0.00062 0.00114 0.00115 2.24188 3.24893 2.04537 4.86590 4.80719 2.06938 2.06473 2.84799 1.85085 1.81751 3.34127 1.81712 1.81718 2.06224 2.06277 2.07074 1.45525 2.15404 2.76674 1.36240 1.64458 2.00873 1.86028 1.87284 2.07155 1.98415 2.12414 2.28905 2.00164 2.14691 1.84744 2.16213 2.15137 1.86038 1.97184 1.94309 1.85822 1.91623 1.88926 1.88140 3.60929 3.07502 3.15793 3.15130 2.20548 0.26214 -1.95499 -0.95245 -2.89579 1.17026 2.19616 0.25282 -1.96432 -1.42658 1.45439 1.72100 -1.68121 -0.88995 1.27574 -2.96138 0.93425 3.09993 -1.13718 -3.12164 -0.95595 1.09012 1.70391 -1.95812 1.19788 -2.46415 -1.23740 1.38375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001007 0.000330 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.616034e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 3 3 3 7 7 8 10 10 13 13 13 2 3 6 7 7 4 5 13 8 9 10 11 12 14 15 16 1.1863 1.7193 1.0824 2.5749 2.5437 1.0951 1.0926 1.5071 0.9794 0.9618 1.7681 0.9616 0.9616 1.0913 1.0916 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 6 1 1 1 4 4 5 1 1 2 2 8 8 8 11 3 3 3 14 14 15 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 10 10 10 13 13 13 13 13 13 3 6 7 7 4 5 13 5 13 13 8 9 8 9 9 11 12 12 14 15 16 15 16 16 83.3756 123.4151 158.5133 78.0713 94.223 115.0932 106.5882 107.3057 118.6902 113.6854 121.7002 131.1609 114.6839 123.0304 105.8537 123.8804 123.2666 106.5923 112.9782 111.3305 106.4685 109.7917 108.2456 107.7969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 2 7 2 1 8 1 6 10 6 3 4 3 -1 -1 -2 206.7907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.1945 180.9323 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 2 2 2 6 6 6 7 7 7 3 3 6 6 1 1 1 4 4 4 5 5 5 1 1 2 2 9 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 7 7 7 7 7 3 3 3 3 3 3 3 3 3 7 7 7 7 13 13 13 13 13 13 13 13 13 10 10 10 10 10 4 5 13 4 5 13 4 5 13 8 9 8 9 14 15 16 14 15 16 14 15 16 11 12 11 12 11 126.3778 15.0353 -112.0024 -54.5545 -165.897 67.0653 125.8078 14.4653 -112.5724 -81.7059 83.4047 98.6031 -96.2862 -50.9794 73.1049 -169.6631 53.5343 177.6186 -65.1494 -178.8504 -54.766 62.466 97.5943 -112.2253 68.5986 -141.2209 -70.9633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0055124197 0.000000 1.186349 0.000000 1.719288 1.973013 0.000000 2.105329 2.621789 1.095069 0.000000 2.396467 2.073841 1.092604 1.762042 0.000000 1.082361 2.207057 2.485365 2.570068 3.354181 0.000000 2.574855 2.543693 4.221889 4.570825 4.585253 2.578624 0.000000 3.199927 3.083911 4.788457 4.999075 5.054634 3.208223 0.979429 0.000000 3.288586 3.172142 4.891824 5.362597 5.235528 3.273974 0.961785 1.548867 0.000000 4.591581 4.405418 6.013063 6.018523 6.140125 4.607095 2.746157 1.768140 3.182234 0.000000 5.178258 4.796662 6.478632 6.531360 6.453099 5.345681 3.382150 2.438554 3.725323 0.961577 0.000000 5.256585 5.218399 6.727119 6.642881 6.938560 5.106983 3.374877 2.432349 3.744764 0.961610 1.541888 0.000000 2.589740 2.966677 1.507090 2.248353 2.188166 3.069814 4.968164 5.717907 5.449140 7.155487 7.672731 7.844966 0.000000 2.741424 3.459501 2.178608 2.613577 3.105993 2.818004 4.995509 5.789374 5.445971 7.283484 7.910111 7.875440 1.091290 0.000000 2.917370 2.989388 2.158621 3.132527 2.520132 3.509590 4.931034 5.750699 5.247450 7.287776 7.743265 8.032312 1.091571 1.785816 0.000000 3.543385 3.843027 2.099621 2.582700 2.495145 4.030361 6.002854 6.706314 6.516104 8.058267 8.540127 8.755683 1.095789 1.772137 1.767331 0.000000 8.5675740 0.8640047 0.8267240 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= 1.28D-04 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= 163 163 163 163 163 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -325.100206802377 -325.100206802 1 3.221422694414e+02 -1.203604042079e+03 3.298852670065e+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=185325659. 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= 6.81D-15 1.96D-09 XBig12= 3.06D+01 2.57D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.81D-15 1.96D-09 XBig12= 2.97D+00 4.69D-01. 48 vectors produced by pass 2 Test12= 6.81D-15 1.96D-09 XBig12= 8.89D-02 4.75D-02. 48 vectors produced by pass 3 Test12= 6.81D-15 1.96D-09 XBig12= 5.99D-04 4.12D-03. 48 vectors produced by pass 4 Test12= 6.81D-15 1.96D-09 XBig12= 2.62D-06 2.20D-04. 48 vectors produced by pass 5 Test12= 6.81D-15 1.96D-09 XBig12= 1.35D-08 1.82D-05. 31 vectors produced by pass 6 Test12= 6.81D-15 1.96D-09 XBig12= 7.49D-11 1.98D-06. 5 vectors produced by pass 7 Test12= 6.81D-15 1.96D-09 XBig12= 3.62D-13 1.35D-07. 3 vectors produced by pass 8 Test12= 6.81D-15 1.96D-09 XBig12= 2.01D-15 8.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 327 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.209 2.724 46.661 5.345 -1.119 47.298 69.557 6.469 57.111 4.510 -3.374 49.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT566.700S Thu Dec 5 18:14:08 2024 -10.48182 -1.30023 -1.25914 -1.23770 -1.07335 -0.92840 -0.90710 -0.76470 -0.76432 -0.75555 -0.75196 -0.71092 -0.70590 -0.65262 -0.64900 -0.63657 -0.63135 -0.59420 -0.54358 -0.53261 -0.21873 -0.14602 -0.07222 -0.06084 -0.04748 -0.03697 -0.02586 -0.00913 -0.00359 0.00531 0.01285 0.01905 0.03234 0.04362 0.05399 0.06210 0.07464 0.08196 0.09377 0.10515 0.11742 0.11967 0.12644 0.14929 0.15458 0.16362 0.16586 0.18301 0.20047 0.20456 0.21132 0.22737 0.24023 0.24351 0.25455 0.25723 0.28824 0.33675 0.37115 0.50998 0.52074 0.54117 0.57621 0.59324 0.62572 0.65360 0.69924 0.72567 0.78302 0.82705 0.83840 0.86017 0.88667 0.90839 0.91888 0.94064 0.95711 0.97288 0.97802 1.00147 1.03634 1.04111 1.05290 1.05990 1.09708 1.10518 1.14053 1.15797 1.16677 1.20218 1.23198 1.30703 1.31972 1.37056 1.40725 1.44051 1.45563 1.49234 1.49567 1.51297 1.56669 1.58224 1.59797 1.62827 1.71853 1.74513 1.75782 1.79405 1.84523 1.93245 1.95622 1.98391 2.02721 2.06963 2.07278 2.12292 2.15800 2.18399 2.19345 2.19757 2.23854 2.28772 2.30393 2.34776 2.42543 2.43259 2.48175 2.49101 2.55327 2.56179 2.58753 2.59708 2.61192 2.62230 2.64605 2.65805 2.69397 2.73961 2.76991 2.80486 2.82091 2.98121 3.00966 3.17416 3.18080 3.30142 3.34108 3.38878 3.39121 3.39554 3.47804 3.48853 3.61804 3.96279 4.10652 4.24132 4.31671 4.46524 4.52657 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N C H H H O H H O H H C H H H 0.096280 0.075823 -0.270280 0.265385 0.285266 0.334175 -0.813925 0.457472 0.390754 -0.783926 0.399110 0.400806 -0.504407 0.203884 0.226786 0.236797 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 10 13 C N C O O C 0.430455 0.075823 0.280370 0.034301 0.015990 0.163060 1.00000 -8.18748241e-01 -5.34269151e-01 -3.48143865e-01 7.82087649e+01 2.72442628e+00 4.66608452e+01 5.34499784e+00 -1.11937706e+00 4.72975339e+01 -273.0135 -0.8329 -0.0008 -0.0005 0.0011 10.0494 18.8155 30.4400 58.2935 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 -273.0072 30.1795 51.3276 75.9338 115.9655 137.2375 177.3127 227.1595 258.1374 273.7900 275.8726 290.5789 340.6669 358.3293 456.4254 481.2621 728.5502 820.7658 830.0375 864.0624 947.4396 1071.5391 1109.6285 1258.6792 1276.8651 1427.3291 1453.6888 1483.3296 1511.4713 1643.1163 1679.3806 2063.9043 3077.7257 3112.9086 3164.9756 3172.5500 3197.2838 3335.5922 3598.8557 3893.0001 3953.5220 4006.3983 5.4235 5.0072 3.5398 4.0849 3.3645 1.0903 3.2467 1.5629 2.3282 1.3774 2.2702 1.1198 1.1741 2.9122 5.1555 1.0855 1.1590 1.0633 1.2862 1.1139 1.6115 1.6542 1.6209 1.2012 1.2129 1.1612 1.1092 1.0471 1.0636 1.0854 1.0768 5.8563 1.0382 1.0646 1.0994 1.1027 1.1063 1.1566 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