Gaussian 09 GINC-KIMIK2141 EGARCIAP opt freq calcfc EM64L-G09RevD.01 29-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 17 17 (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) 147.0548096 1 1 AuxInfo=1/0/N:1;3;6;9;14;10;11;12;2;13;4;5;7;8;15;16;17/rA:17nC0N0C0H0H0C0H0H0C0F0F0F0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.4993,-.1346,.0257;.0357,-.1266,1.0722;-.5403,-.1175,2.3872;-1.3092,.659,2.396;-1.0048,-1.0945,2.5423;1.0627,-.1483,-1.3154;1.79,.6656,-1.403;1.5705,-1.1055,-1.474;-.048,.0311,-2.3737;.4994,.0061,-3.5783;-.945,-.9526,-2.2684;-.6729,1.1968,-2.1893;.4623,.1374,3.3745;-.0497,.0732,4.7118;-.4327,-.93,4.9288;.7958,.2939,5.3597;-.8356,.8218,4.8597; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27964.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 12 14 12 1 1 12 1 1 12 19 19 19 16 12 1 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 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 (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 2 3 3 3 6 6 6 9 9 9 13 14 14 14 2 6 3 4 5 13 7 8 9 10 11 12 14 15 16 17 1.1446 1.4548 1.4356 1.0928 1.0929 1.43 1.095 1.0951 1.5446 1.3234 1.3354 1.3355 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 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 2 4 4 5 1 1 1 7 7 8 6 6 6 10 10 11 3 13 13 13 15 15 16 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 13 14 14 14 14 14 14 4 5 13 5 13 13 7 8 9 8 9 9 10 11 12 11 12 12 14 15 16 17 16 17 17 107.1138 107.1494 110.6255 109.5737 111.1606 111.06 108.9022 108.746 110.6121 109.2754 109.6623 109.6172 108.9079 110.0898 110.0779 109.6133 109.6143 108.5266 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 A26 A27 A28 A29 2 1 2 1 1 2 1 2 6 3 6 3 11 11 11 11 -1 -1 -2 -2 178.9136 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.2106 179.7143 179.833 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 4 4 4 5 5 5 13 13 13 2 4 5 1 1 1 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 13 13 13 6 6 6 6 6 6 6 6 6 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 7 8 9 7 8 9 7 8 9 14 14 14 10 11 12 10 11 12 10 11 12 15 16 17 79.9686 -160.6827 -40.5319 -162.6577 -43.3091 76.8417 -41.4085 77.9402 -161.909 -176.3237 64.8045 -57.4722 -179.6565 -59.4523 60.1453 60.2158 -179.5801 -59.9824 -59.7513 60.4529 -179.9494 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 9.00e-02 1.00e-07 1.00e-06 79 102 0.10000e-02 0.10000e-05 F 17 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= 225 RedAO= T EigKep= 1.19D-05 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Berny optimization. local minimum Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00218 0.00275 0.00589 0.02091 0.02790 0.03408 0.03808 0.05233 0.05665 0.06170 0.08354 0.08602 0.08744 0.09625 0.09884 0.10178 0.11622 0.11979 0.13539 0.14743 0.17712 0.18082 0.19148 0.20698 0.22430 0.22857 0.23015 0.23955 0.29945 0.32870 0.33660 0.33932 0.34256 0.34389 0.34645 0.35252 0.36088 0.37468 0.40275 0.41301 0.41632 0.44564 0.55705 1.40706 -2.68795113e-10 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 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.16031 2.74754 2.74643 2.07792 2.07785 2.59315 2.06946 2.06904 2.91674 2.50160 2.52472 2.52379 2.71053 2.06977 2.05522 2.06987 1.84808 1.85138 1.84068 1.91922 1.99478 1.99576 1.89502 1.89841 1.93094 1.90862 1.91568 1.91487 1.90194 1.92174 1.92264 1.91195 1.91235 1.89320 1.96666 1.93154 1.84212 1.93070 1.91584 1.92598 1.91597 3.12741 3.19681 3.13625 3.13963 1.44347 -2.76918 -0.65836 -2.78541 -0.71488 1.39595 -0.66803 1.40250 -2.76986 3.12786 1.10539 -1.12831 -3.13323 -1.03580 1.05149 1.05904 -3.12672 -1.03943 -1.03862 1.05881 -3.13709 1.07510 -3.13642 -1.06505 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00005 -0.00003 -0.00001 -0.00003 -0.00005 -0.00004 -0.00006 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00004 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 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00005 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00003 -0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00003 -0.00002 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 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00008 -0.00007 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00002 2.16031 2.74754 2.74643 2.07792 2.07785 2.59312 2.06946 2.06904 2.91674 2.50160 2.52473 2.52379 2.71053 2.06977 2.05522 2.06987 1.84806 1.85139 1.84071 1.91920 1.99477 1.99576 1.89502 1.89841 1.93094 1.90861 1.91568 1.91487 1.90194 1.92174 1.92264 1.91195 1.91235 1.89320 1.96664 1.93153 1.84212 1.93070 1.91585 1.92598 1.91598 3.12741 3.19679 3.13625 3.13964 1.44346 -2.76919 -0.65837 -2.78546 -0.71492 1.39590 -0.66805 1.40249 -2.76987 3.12778 1.10531 -1.12836 -3.13322 -1.03579 1.05150 1.05905 -3.12671 -1.03942 -1.03860 1.05882 -3.13707 1.07507 -3.13645 -1.06507 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000240 0.000062 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.724249e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 3 3 6 6 6 9 9 9 13 14 14 14 2 6 3 4 5 13 7 8 9 10 11 12 14 15 16 17 1.1432 1.4539 1.4533 1.0996 1.0996 1.3722 1.0951 1.0949 1.5435 1.3238 1.336 1.3355 1.4343 1.0953 1.0876 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 4 4 5 1 1 1 7 7 8 6 6 6 10 10 11 3 13 13 13 15 15 16 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 13 14 14 14 14 14 14 4 5 13 5 13 13 7 8 9 8 9 9 10 11 12 11 12 12 14 15 16 17 16 17 17 105.8871 106.0765 105.4634 109.9631 114.2922 114.3484 108.5765 108.7709 110.6348 109.3556 109.7604 109.7139 108.9731 110.1076 110.1589 109.5467 109.5696 108.4724 112.6811 110.6693 105.5455 110.6211 109.7697 110.3505 109.7772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 2 1 2 1 2 1 6 3 6 11 11 11 -1 -1 -2 179.1875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.1637 179.694 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 4 4 4 5 5 5 13 13 13 2 4 5 1 1 1 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 13 13 6 6 6 6 6 6 6 6 6 13 13 13 9 9 9 9 9 9 9 9 9 14 14 7 8 9 7 8 9 7 8 9 14 14 14 10 11 12 10 11 12 10 11 12 15 16 82.7048 -158.6623 -37.721 -159.5923 -40.9595 79.9819 -38.2753 80.3575 -158.7011 179.2132 63.334 -64.6472 -179.5207 -59.3469 60.2458 60.6783 -179.1479 -59.5551 -59.5084 60.6654 -179.7419 61.5989 -179.7038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0066126790 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.0548096 AuxInfo=1/0/N:1;3;6;9;14;10;11;12;2;13;4;5;7;8;15;16;17/rA:17nC0N0C0H0H0C0H0H0C0F0F0F0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.4993,-.1346,.0257;.0357,-.1266,1.0722;-.5403,-.1175,2.3872;-1.3092,.659,2.396;-1.0048,-1.0945,2.5423;1.0627,-.1483,-1.3154;1.79,.6656,-1.403;1.5705,-1.1055,-1.474;-.048,.0311,-2.3737;.4994,.0061,-3.5783;-.945,-.9526,-2.2684;-.6729,1.1968,-2.1893;.4623,.1374,3.3745;-.0497,.0732,4.7118;-.4327,-.93,4.9288;.7958,.2939,5.3597;-.8356,.8218,4.8597; 0.000000 1.144594 0.000000 2.580150 1.435562 0.000000 3.085209 2.044110 1.092814 0.000000 3.084882 2.044596 1.092856 1.785720 0.000000 1.454773 2.599246 4.034786 4.477997 4.477894 0.000000 2.085098 3.135601 4.517597 4.902814 5.145285 1.095046 0.000000 2.083180 3.130072 4.510031 5.136500 4.771062 1.095117 1.786097 0.000000 2.466587 3.450523 4.788507 4.973430 5.133116 1.544552 2.173238 2.172714 0.000000 3.606818 4.675514 6.056666 6.276173 6.398110 2.337070 2.613924 2.609803 1.323433 0.000000 2.831638 3.578272 4.747173 4.948451 4.813188 2.363430 3.293564 2.642385 1.335373 2.172819 0.000000 2.837776 3.590431 4.763272 4.660390 5.267625 2.363344 2.639400 3.293229 1.335478 2.172918 2.167955 0.000000 3.359973 2.356270 1.430000 2.089827 2.088634 4.736807 4.986600 5.126524 5.771727 6.954151 5.917009 5.776370 0.000000 4.722666 3.646032 2.383468 2.700394 2.642391 6.133008 6.412977 6.502219 7.085579 8.308558 7.111761 7.019675 1.433411 0.000000 5.053854 3.967124 2.670557 3.115808 2.459657 6.468214 6.897707 6.711196 7.375502 8.609113 7.215508 7.432940 2.087194 1.095493 0.000000 5.359306 4.374526 3.284812 3.653350 3.620376 6.695035 6.845454 7.018406 7.783649 8.947528 7.922858 7.743303 2.019063 1.087794 1.786808 0.000000 5.105268 4.000453 2.661389 2.514012 3.011837 6.532756 6.792628 7.044173 7.318955 8.581838 7.346464 7.060815 2.087788 1.095486 1.798924 1.786102 0.000000 4.4216576 0.4232897 0.4187247 -10.74689 -10.65875 -10.60996 -10.57411 -10.48912 -1.60283 -1.51228 -1.51005 -1.34863 -1.30637 -1.14142 -1.07945 -0.97020 -0.93210 -0.88099 -0.86748 -0.86228 -0.84919 -0.80908 -0.80159 -0.77501 -0.76318 -0.73136 -0.72749 -0.70849 -0.69775 -0.69145 -0.68347 -0.67142 -0.66663 -0.65200 -0.64430 -0.58346 -0.52235 -0.18157 -0.16232 -0.08784 -0.05958 -0.04612 -0.04263 -0.02765 -0.01752 -0.01592 -0.00896 -0.00013 0.00256 0.00484 0.01777 0.02259 0.02488 0.03531 0.04062 0.04664 0.06244 0.06991 0.07964 0.08727 0.09505 0.09867 0.11722 0.12795 0.13095 0.13374 0.14128 0.14930 0.15146 0.15547 0.16400 0.17200 0.17222 0.18176 0.19142 0.19577 0.21639 0.23398 0.23910 0.24433 0.25182 0.26351 0.28079 0.28561 0.29795 0.30781 0.30907 0.31991 0.33455 0.34387 0.35792 0.36955 0.39576 0.41211 0.48993 0.51971 0.57126 0.57777 0.59264 0.60408 0.62218 0.63070 0.64069 0.68873 0.69631 0.71692 0.74045 0.75995 0.79021 0.80046 0.82853 0.83777 0.85716 0.86902 0.92411 0.93110 0.98004 0.99108 1.00998 1.02633 1.06864 1.07295 1.15391 1.16694 1.19708 1.22183 1.26952 1.30060 1.30474 1.32417 1.35246 1.37098 1.37655 1.38090 1.42775 1.46801 1.48506 1.50182 1.52515 1.53582 1.54144 1.56533 1.58948 1.59288 1.60287 1.60605 1.61843 1.63238 1.66887 1.73075 1.73536 1.74630 1.75104 1.75917 1.76338 1.78436 1.78796 1.80895 1.82099 1.87767 1.88097 1.89558 1.93248 1.93484 1.95336 1.96090 1.96744 1.97309 1.97749 1.99725 2.01501 2.03912 2.05014 2.05605 2.05769 2.09465 2.11451 2.16784 2.19804 2.22864 2.28570 2.29716 2.35199 2.41157 2.43123 2.51001 2.52552 2.52877 2.57851 2.61036 2.64026 2.66979 2.68577 2.71613 2.73620 2.75231 2.80476 2.80920 2.92481 2.95231 2.97660 3.01744 3.09609 3.11783 3.16658 3.17832 3.20102 3.29798 3.32560 3.35944 3.37500 3.41183 3.57684 4.14880 4.20319 4.25956 4.48633 4.50820 4.69681 4.71771 5.44705 5.75950 6.28669 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C N C H H C H H C F F F O C H H H 0.490408 0.006803 0.059606 0.214278 0.209833 -0.646996 0.302007 0.299698 0.857954 -0.254880 -0.247426 -0.246732 -0.358767 -0.228489 0.166837 0.209053 0.166812 1.00000 1.1336 -1.0237 4.4842 4.7372 -48.4821 -52.3267 -23.4541 -0.5763 -11.2388 -0.4127 -7.0611 -10.9057 17.9668 -0.5763 -11.2388 -0.4127 0.6451 -1.3720 101.6747 -0.2352 1.1252 -14.2379 -13.3219 -1.2321 -8.8478 1.1213 -170.0058 -130.7971 -1836.1282 0.2757 -2.4564 -0.6597 -3.9064 -15.0663 5.8088 -45.9224 -429.7795 -432.5695 2.2668 -9.4946 0.5045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.0548096 AuxInfo=1/0/N:1;3;6;9;14;10;11;12;2;13;4;5;7;8;15;16;17/rA:17nC0N0C0H0H0C0H0H0C0F0F0F0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.4339,-.1831,.0563;-.0677,-.2038,1.0833;-.6358,-.2066,2.421;-1.4281,.5558,2.4132;-1.076,-1.2042,2.5628;1.0525,-.157,-1.2593;1.7897,.6525,-1.2822;1.558,-1.1131,-1.4299;-.0096,.0732,-2.3553;.5863,.0807,-3.5373;-.9232,-.9011,-2.3214;-.6282,1.2404,-2.1587;.4103,.0749,3.2633;.0127,.1283,4.6404;-.3836,-.8394,4.9662;.9179,.3612,5.1964;-.7314,.9168,4.7968; 0.000000 1.143189 0.000000 2.595562 1.453349 0.000000 3.093277 2.048474 1.099588 0.000000 3.099216 2.050924 1.099550 1.801023 0.000000 1.453937 2.597055 4.049363 4.488735 4.498329 0.000000 2.080308 3.127099 4.509427 4.901005 5.142297 1.095113 0.000000 2.082599 3.128265 4.523713 5.145061 4.784096 1.094891 1.786854 0.000000 2.465348 3.450187 4.825286 4.998354 5.191892 1.543473 2.173593 2.172834 0.000000 3.606472 4.675328 6.089162 6.300202 6.451738 2.337378 2.619269 2.609732 1.323789 0.000000 2.830329 3.579117 4.801623 4.979366 4.895934 2.363287 3.294417 2.645044 1.336027 2.172752 0.000000 2.839163 3.593150 4.802966 4.691662 5.335646 2.363631 2.638240 3.293943 1.335533 2.172656 2.167792 0.000000 3.217499 2.249159 1.372233 2.081731 2.082349 4.573848 4.785200 4.975432 5.634261 6.802918 5.824094 5.642332 0.000000 4.613979 3.573490 2.336302 2.686774 2.697699 5.997414 6.205646 6.385758 6.995930 8.197960 7.099468 6.919259 1.434349 0.000000 5.020612 3.947244 2.634737 3.091119 2.527686 6.425300 6.781699 6.689897 7.387594 8.607962 7.307823 7.426333 2.089504 1.095273 0.000000 5.191455 4.267104 3.230937 3.645208 3.655453 6.477823 6.543476 6.818420 7.613849 8.744495 7.842210 7.567148 2.018993 1.087578 1.785572 0.000000 5.003997 3.935219 2.629695 2.509353 3.099686 6.403982 6.586336 6.937810 7.237685 8.478930 7.349123 6.963808 2.088952 1.095327 1.798269 1.785698 0.000000 4.3688417 0.4323411 0.4278963 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= 223 223 223 223 223 MxSgAt= 17 MxSgA2= 17. 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= 225 RedAO= T EigKep= 1.20D-05 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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= 223 223 223 223 223 MxSgAt= 17 MxSgA2= 17. 1 Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2952789617 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=652233373. 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 1.34D-14 1.85D-09 XBig12= 1.05D-01 6.89D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.34D-14 1.85D-09 XBig12= 6.50D-03 1.90D-02. 48 vectors produced by pass 2 Test12= 1.34D-14 1.85D-09 XBig12= 2.20D-04 3.20D-03. 48 vectors produced by pass 3 Test12= 1.34D-14 1.85D-09 XBig12= 2.06D-06 2.83D-04. 48 vectors produced by pass 4 Test12= 1.34D-14 1.85D-09 XBig12= 1.40D-08 1.70D-05. 48 vectors produced by pass 5 Test12= 1.34D-14 1.85D-09 XBig12= 8.35D-11 1.25D-06. 45 vectors produced by pass 6 Test12= 1.34D-14 1.85D-09 XBig12= 3.93D-13 8.90D-08. 15 vectors produced by pass 7 Test12= 1.34D-14 1.85D-09 XBig12= 7.77D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 348 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 62.961 0.465 57.602 -10.218 0.710 86.991 4.45999207e-01 -4.02771645e-01 1.76421965e+00 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 6 7 6 1 1 6 1 1 6 9 9 9 8 6 1 1 1 -0.000429578 0.000378460 0.002084501 0.008236305 0.001510888 0.002593652 0.010276229 0.004676050 0.037508362 -0.001957574 0.002357869 -0.003441923 -0.001121222 -0.003470267 -0.003000872 -0.000298864 -0.000629911 0.000243558 0.000007704 0.000212145 0.000505813 -0.000052625 -0.000040673 0.000153300 0.000520855 0.000600943 0.000161325 -0.000083995 -0.000064493 0.000053754 -0.000330102 -0.000179807 -0.000034467 -0.000077552 -0.000076746 -0.000107026 -0.011383181 -0.004523376 -0.033669104 -0.003641663 -0.000968371 -0.003993028 -0.000144422 0.000111234 0.000714702 0.000431622 0.000121108 -0.000628381 0.000048063 -0.000015053 0.000855835 0.037508362 0.007639916 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -623.778935768574 -623.778936488028 -0.000000719454 -623.778936533062 -0.000000045034 -623.778936533920 -0.000000000858 -623.778936534137 -0.000000000218 -623.778936534175 -0.000000000037 -623.778936534173 0.000000000002 -623.778936534 7 6.187872234777e+02 -2.534174924936e+03 7.511313012301e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=652402034. IVT= 174509 IEndB= 174509 NGot= 2952790016 MDV= 2306159458 LenX= 2306159458 LenY= 2306108392 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT3473.100S 2024-12-29T10:43:32.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 10 11 12 13 14 C N C C C F F F O C 0.490408 0.006803 0.483717 -0.045291 0.857954 -0.254880 -0.247426 -0.246732 -0.358767 0.314213 1.00000 -10.74426 -10.65269 -10.61082 -10.57110 -10.49313 -1.60034 -1.50981 -1.50752 -1.35958 -1.31266 -1.13775 -1.07380 -0.96802 -0.93777 -0.87855 -0.86502 -0.85986 -0.84737 -0.80809 -0.79832 -0.77878 -0.76476 -0.72914 -0.72531 -0.71010 -0.69728 -0.68906 -0.68195 -0.66970 -0.66907 -0.65077 -0.64334 -0.59281 -0.52848 -0.17321 -0.15699 -0.08604 -0.05958 -0.04597 -0.04415 -0.02654 -0.01680 -0.01500 -0.00822 -0.00234 0.00266 0.00492 0.01878 0.02108 0.02532 0.03583 0.03958 0.04250 0.06389 0.07324 0.08060 0.08784 0.09626 0.09984 0.12173 0.12627 0.12804 0.13467 0.14300 0.14894 0.15304 0.15852 0.16988 0.17495 0.17821 0.17930 0.18951 0.19865 0.21464 0.23583 0.24116 0.24399 0.25062 0.26546 0.28230 0.28889 0.30210 0.30874 0.31102 0.32028 0.33797 0.34365 0.36156 0.37532 0.40012 0.41115 0.48180 0.52212 0.57262 0.57901 0.59229 0.60527 0.61753 0.62787 0.64411 0.69042 0.69415 0.72019 0.73843 0.75772 0.79134 0.80309 0.82717 0.83939 0.85445 0.87110 0.92637 0.92733 0.98538 0.99514 1.01586 1.02352 1.07400 1.07488 1.14270 1.15818 1.19379 1.21608 1.27040 1.29714 1.30616 1.32480 1.35469 1.36778 1.38135 1.38499 1.42912 1.47961 1.48384 1.50707 1.52719 1.53982 1.54915 1.56931 1.59277 1.59507 1.60516 1.61167 1.62447 1.64337 1.67594 1.73638 1.74446 1.74856 1.75318 1.76111 1.76982 1.78646 1.79312 1.79896 1.83490 1.88242 1.88743 1.88861 1.93574 1.93723 1.95734 1.96484 1.96973 1.97785 1.98015 1.98707 2.03814 2.04982 2.05095 2.05698 2.07088 2.09925 2.11950 2.17392 2.20153 2.23336 2.29705 2.30181 2.35358 2.41236 2.44806 2.48961 2.52353 2.53186 2.57522 2.62619 2.63426 2.67259 2.69226 2.71110 2.73414 2.75151 2.80483 2.81610 2.94089 2.94427 2.98489 3.02001 3.09893 3.12080 3.15726 3.17789 3.19475 3.30251 3.31589 3.36178 3.37651 3.40869 3.57466 4.16634 4.20840 4.26816 4.48685 4.51188 4.70072 4.72214 5.45340 5.76407 6.28702 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C N C H H C H H C F F F O C H H H 0.481351 0.005067 0.086051 0.206360 0.205435 -0.649776 0.300448 0.298532 0.860682 -0.255352 -0.247885 -0.247802 -0.352898 -0.240266 0.171118 0.208445 0.170489 1.00000 4.03024829e-01 -4.38920881e-01 2.00106044e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0244 -1.1156 5.0862 5.3069 -48.0855 -52.1298 -22.6868 -0.2815 -10.5426 -0.0961 -7.1181 -11.1625 18.2806 -0.2815 -10.5426 -0.0961 1.3096 -1.4314 105.5836 -0.0119 1.1328 -11.5201 -11.5584 0.4260 -7.6589 2.3553 -169.7875 -133.7836 -1791.9158 -0.3420 7.8099 -1.2813 6.6869 3.5090 23.1242 -46.4554 -416.1234 -419.8586 5.8647 -6.2649 2.8425 0 -623.7789365 5.701E-9 7.943E-6 -5.2921666,-8.2990199,13.5911865,-0.2092966,-7.8381504,-0.0714677 C01 [X(C5H7F3N1O1)] 0.4056377 -0.4439791 2.0064338 -0.000002361 -0.000005068 0.000001088 -0.000003878 0.000002226 0.000000034 0.000009310 0.000008990 0.000004247 0.000006649 0.000017462 -0.000001049 -0.000013480 0.000014189 0.000002281 -0.000001821 -0.000014274 -0.000000249 0.000007010 -0.000021166 -0.000001225 -0.000011830 -0.000019110 0.000000947 0.000000348 -0.000003512 -0.000000027 0.000000076 -0.000011724 -0.000000246 -0.000010093 0.000005929 0.000001449 0.000012827 0.000002911 -0.000001578 -0.000003428 -0.000002188 -0.000003556 0.000002915 0.000006015 -0.000001002 -0.000007853 0.000009743 0.000000239 0.000004839 -0.000003791 -0.000000594 0.000010773 0.000013369 -0.000000762 147.0548096 AuxInfo=1/0/N:1;3;6;9;14;10;11;12;2;13;4;5;7;8;15;16;17/rA:17nC0N0C0H0H0C0H0H0C0F0F0F0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.4339,-.1831,.0563;-.0677,-.2038,1.0833;-.6358,-.2066,2.421;-1.4281,.5558,2.4132;-1.076,-1.2042,2.5628;1.0525,-.157,-1.2593;1.7897,.6525,-1.2822;1.558,-1.1131,-1.4299;-.0096,.0732,-2.3553;.5863,.0807,-3.5373;-.9232,-.9011,-2.3214;-.6282,1.2404,-2.1587;.4103,.0749,3.2633;.0127,.1283,4.6404;-.3836,-.8394,4.9662;.9179,.3612,5.1964;-.7314,.9168,4.7968; Gaussian 09 GINC-KIMIK2141 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 0 147.0548096 AuxInfo=1/0/N:1;3;6;9;14;10;11;12;2;13;4;5;7;8;15;16;17/rA:17nC0N0C0H0H0C0H0H0C0F0F0F0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.4339,-.1831,.0563;-.0677,-.2038,1.0833;-.6358,-.2066,2.421;-1.4281,.5558,2.4132;-1.076,-1.2042,2.5628;1.0525,-.157,-1.2593;1.7897,.6525,-1.2822;1.558,-1.1131,-1.4299;-.0096,.0732,-2.3553;.5863,.0807,-3.5373;-.9232,-.9011,-2.3214;-.6282,1.2404,-2.1587;.4103,.0749,3.2633;.0127,.1283,4.6404;-.3836,-.8394,4.9662;.9179,.3612,5.1964;-.7314,.9168,4.7968; 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 12 14 12 1 1 12 1 1 12 19 19 19 16 12 1 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 1 0 0 1 1 1 -3.6000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -6.7500000 -6.7500000 -6.7500000 -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-27965.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 3 3 6 6 6 9 9 9 13 14 14 14 2 6 3 4 5 13 7 8 9 10 11 12 14 15 16 17 1.1432 1.4539 1.4533 1.0996 1.0996 1.3722 1.0951 1.0949 1.5435 1.3238 1.336 1.3355 1.4343 1.0953 1.0876 1.0953 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 4 4 5 1 1 1 7 7 8 6 6 6 10 10 11 3 13 13 13 15 15 16 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 13 14 14 14 14 14 14 4 5 13 5 13 13 7 8 9 8 9 9 10 11 12 11 12 12 14 15 16 17 16 17 17 105.8871 106.0765 105.4634 109.9631 114.2922 114.3484 108.5765 108.7709 110.6348 109.3556 109.7604 109.7139 108.9731 110.1076 110.1589 109.5467 109.5696 108.4724 112.6811 110.6693 105.5455 110.6211 109.7697 110.3505 109.7772 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 2 1 2 1 1 2 1 2 6 3 6 3 11 11 11 11 -1 -1 -2 -2 179.1875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.1637 179.694 179.8877 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 4 4 4 5 5 5 13 13 13 2 4 5 1 1 1 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 13 13 13 6 6 6 6 6 6 6 6 6 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 7 8 9 7 8 9 7 8 9 14 14 14 10 11 12 10 11 12 10 11 12 15 16 17 82.7048 -158.6623 -37.721 -159.5923 -40.9595 79.9819 -38.2753 80.3575 -158.7011 179.2132 63.334 -64.6472 -179.5207 -59.3469 60.2458 60.6783 -179.1479 -59.5551 -59.5084 60.6654 -179.7419 61.5989 -179.7038 -61.0228 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00083 0.00233 0.00277 0.00646 0.02135 0.02756 0.03369 0.03772 0.05368 0.06068 0.06490 0.08606 0.08663 0.08751 0.09678 0.09857 0.10083 0.11652 0.11990 0.13647 0.14765 0.17845 0.18228 0.19073 0.21290 0.22744 0.23022 0.23757 0.24594 0.28369 0.32803 0.33104 0.33193 0.33901 0.34029 0.34667 0.35311 0.36148 0.37830 0.40177 0.41215 0.41574 0.47296 0.55662 1.41933 Angle between quadratic step and forces= 68.53 degrees. 1 2 0.00006372 0.00000000 0.00000000 0.00000000 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 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.16031 2.74754 2.74643 2.07792 2.07785 2.59315 2.06946 2.06904 2.91674 2.50160 2.52472 2.52379 2.71053 2.06977 2.05522 2.06987 1.84808 1.85138 1.84068 1.91922 1.99478 1.99576 1.89502 1.89841 1.93094 1.90862 1.91568 1.91487 1.90194 1.92174 1.92264 1.91195 1.91235 1.89320 1.96666 1.93154 1.84212 1.93070 1.91584 1.92598 1.91597 3.12741 3.19681 3.13625 3.13963 1.44347 -2.76918 -0.65836 -2.78541 -0.71488 1.39595 -0.66803 1.40250 -2.76986 3.12786 1.10539 -1.12831 -3.13323 -1.03580 1.05149 1.05904 -3.12672 -1.03943 -1.03862 1.05881 -3.13709 1.07510 -3.13642 -1.06505 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00002 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 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 -0.00004 -0.00002 -0.00001 -0.00002 -0.00007 -0.00007 -0.00005 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00002 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 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 -0.00004 -0.00002 -0.00001 -0.00002 -0.00007 -0.00007 -0.00005 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00002 2.16031 2.74754 2.74642 2.07792 2.07785 2.59312 2.06946 2.06904 2.91674 2.50160 2.52473 2.52379 2.71053 2.06977 2.05522 2.06987 1.84806 1.85139 1.84071 1.91920 1.99477 1.99576 1.89502 1.89841 1.93094 1.90861 1.91568 1.91487 1.90194 1.92174 1.92264 1.91195 1.91235 1.89320 1.96664 1.93154 1.84213 1.93070 1.91585 1.92597 1.91598 3.12741 3.19679 3.13625 3.13964 1.44346 -2.76919 -0.65836 -2.78546 -0.71492 1.39590 -0.66805 1.40249 -2.76987 3.12779 1.10532 -1.12836 -3.13321 -1.03578 1.05150 1.05905 -3.12670 -1.03942 -1.03860 1.05883 -3.13707 1.07507 -3.13645 -1.06507 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000246 0.000064 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.475065e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 3 3 6 6 6 9 9 9 13 14 14 14 2 6 3 4 5 13 7 8 9 10 11 12 14 15 16 17 1.1432 1.4539 1.4533 1.0996 1.0996 1.3722 1.0951 1.0949 1.5435 1.3238 1.336 1.3355 1.4343 1.0953 1.0876 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 4 4 5 1 1 1 7 7 8 6 6 6 10 10 11 3 13 13 13 15 15 16 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 13 14 14 14 14 14 14 4 5 13 5 13 13 7 8 9 8 9 9 10 11 12 11 12 12 14 15 16 17 16 17 17 105.8871 106.0765 105.4634 109.9631 114.2922 114.3484 108.5765 108.7709 110.6348 109.3556 109.7604 109.7139 108.9731 110.1076 110.1589 109.5467 109.5696 108.4724 112.6811 110.6693 105.5455 110.6211 109.7697 110.3505 109.7772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 2 1 2 1 2 1 6 3 6 11 11 11 -1 -1 -2 179.1875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.1637 179.694 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 4 4 4 5 5 5 13 13 13 2 4 5 1 1 1 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 13 13 6 6 6 6 6 6 6 6 6 13 13 13 9 9 9 9 9 9 9 9 9 14 14 7 8 9 7 8 9 7 8 9 14 14 14 10 11 12 10 11 12 10 11 12 15 16 82.7048 -158.6623 -37.721 -159.5923 -40.9595 79.9819 -38.2753 80.3575 -158.7011 179.2132 63.334 -64.6472 -179.5207 -59.3469 60.2458 60.6783 -179.1479 -59.5551 -59.5084 60.6654 -179.7419 61.5989 -179.7038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 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 -0.0066246618 0.000000 1.143189 0.000000 2.595562 1.453349 0.000000 3.093277 2.048474 1.099588 0.000000 3.099216 2.050924 1.099550 1.801023 0.000000 1.453937 2.597055 4.049363 4.488735 4.498329 0.000000 2.080308 3.127099 4.509427 4.901005 5.142297 1.095113 0.000000 2.082599 3.128265 4.523713 5.145061 4.784096 1.094891 1.786854 0.000000 2.465348 3.450187 4.825286 4.998354 5.191892 1.543473 2.173593 2.172834 0.000000 3.606472 4.675328 6.089162 6.300202 6.451738 2.337378 2.619269 2.609732 1.323789 0.000000 2.830329 3.579117 4.801623 4.979366 4.895934 2.363287 3.294417 2.645044 1.336027 2.172752 0.000000 2.839163 3.593150 4.802966 4.691662 5.335646 2.363631 2.638240 3.293943 1.335533 2.172656 2.167792 0.000000 3.217499 2.249159 1.372233 2.081731 2.082349 4.573848 4.785200 4.975432 5.634261 6.802918 5.824094 5.642332 0.000000 4.613979 3.573490 2.336302 2.686774 2.697699 5.997414 6.205646 6.385758 6.995930 8.197960 7.099468 6.919259 1.434349 0.000000 5.020612 3.947244 2.634737 3.091119 2.527686 6.425300 6.781699 6.689897 7.387594 8.607962 7.307823 7.426333 2.089504 1.095273 0.000000 5.191455 4.267104 3.230937 3.645208 3.655453 6.477823 6.543476 6.818420 7.613849 8.744495 7.842210 7.567148 2.018993 1.087578 1.785572 0.000000 5.003997 3.935219 2.629695 2.509353 3.099686 6.403982 6.586336 6.937810 7.237685 8.478930 7.349123 6.963808 2.088952 1.095327 1.798269 1.785698 0.000000 4.3688417 0.4323411 0.4278963 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= 225 RedAO= T EigKep= 1.20D-05 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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= 223 223 223 223 223 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -623.778936534173 -623.778936534 1 6.187872244566e+02 -2.534174923934e+03 7.511312992495e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=652402034. IVT= 174509 IEndB= 174509 NGot= 2952790016 MDV= 2306159458 LenX= 2306159458 LenY= 2306108392 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2952789617 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=652233373. 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.34D-14 1.85D-09 XBig12= 2.96D+01 1.77D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.34D-14 1.85D-09 XBig12= 2.46D+00 2.51D-01. 51 vectors produced by pass 2 Test12= 1.34D-14 1.85D-09 XBig12= 8.21D-02 5.46D-02. 51 vectors produced by pass 3 Test12= 1.34D-14 1.85D-09 XBig12= 7.97D-04 4.71D-03. 51 vectors produced by pass 4 Test12= 1.34D-14 1.85D-09 XBig12= 5.58D-06 3.14D-04. 51 vectors produced by pass 5 Test12= 1.34D-14 1.85D-09 XBig12= 2.97D-08 2.41D-05. 46 vectors produced by pass 6 Test12= 1.34D-14 1.85D-09 XBig12= 1.33D-10 1.87D-06. 9 vectors produced by pass 7 Test12= 1.34D-14 1.85D-09 XBig12= 6.73D-13 9.00D-08. 3 vectors produced by pass 8 Test12= 1.34D-14 1.85D-09 XBig12= 9.30D-15 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 364 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 57.123 0.429 51.957 -8.278 0.255 93.006 63.834 0.821 57.807 -10.628 0.180 83.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1618.200S 2024-12-29T10:45:47.000 -10.74426 -10.65269 -10.61082 -10.57110 -10.49313 -1.60034 -1.50981 -1.50752 -1.35958 -1.31266 -1.13775 -1.07380 -0.96802 -0.93777 -0.87855 -0.86502 -0.85986 -0.84737 -0.80809 -0.79832 -0.77878 -0.76476 -0.72915 -0.72531 -0.71010 -0.69728 -0.68906 -0.68195 -0.66970 -0.66907 -0.65077 -0.64334 -0.59281 -0.52848 -0.17321 -0.15699 -0.08604 -0.05958 -0.04597 -0.04415 -0.02654 -0.01680 -0.01500 -0.00822 -0.00234 0.00266 0.00492 0.01878 0.02108 0.02532 0.03583 0.03957 0.04250 0.06389 0.07324 0.08060 0.08784 0.09626 0.09984 0.12173 0.12627 0.12804 0.13467 0.14300 0.14894 0.15304 0.15852 0.16988 0.17495 0.17821 0.17930 0.18951 0.19865 0.21464 0.23583 0.24116 0.24399 0.25062 0.26546 0.28230 0.28889 0.30210 0.30874 0.31102 0.32028 0.33797 0.34365 0.36156 0.37532 0.40012 0.41115 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4.72214 5.45340 5.76407 6.28702 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C N C H H C H H C F F F O C H H H 0.481351 0.005068 0.086051 0.206360 0.205435 -0.649776 0.300448 0.298532 0.860682 -0.255352 -0.247885 -0.247802 -0.352898 -0.240266 0.171118 0.208445 0.170489 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 10 11 12 13 14 C N C C C F F F O C 0.481351 0.005068 0.497846 -0.050797 0.860682 -0.255352 -0.247885 -0.247802 -0.352898 0.309787 1.00000 4.03024604e-01 -4.38920908e-01 2.00106085e+00 5.71226478e+01 4.29445348e-01 5.19567053e+01 -8.27788910e+00 2.54700913e-01 9.30060768e+01 -0.0014 -0.0012 -0.0010 3.7030 8.4988 29.1335 38.4887 55.0545 68.0296 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 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 29.0171 54.1884 67.1939 76.7698 117.4539 200.1622 228.4418 293.8835 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