Gaussian 09 GINC-KIMIK2170 EGARCIAP opt freq calcfc EM64L-G09RevD.01 29-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 25 25 (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) 166.1125 1 1 AuxInfo=1/0/N:1;3;6;7;8;9;11;13;17;22;2;16;21;4;5;10;12;14;15;18;19;20;23;24;25/rA:25nC0N0C0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3422,-.15,1.2076;-.4646,-.1457,2.3566;-.5909,-.143,3.7803;-.8194,-1.1662,4.0894;-1.4342,.5005,4.0432;-.1974,-.1692,-.1844;-.2594,1.0363,-.9123;.0097,-1.4028,-.8503;-.117,1.0183,-2.2842;-.4182,1.9793,-.4002;.1497,-1.415,-2.2142;.0564,-2.33,-.2897;.0885,-.2086,-2.9476;-.166,1.9493,-2.8339;.3084,-2.3409,-2.7542;.2354,-.3336,-4.2561;.1906,.8201,-5.1001;.9984,1.5126,-4.8468;.3327,.4422,-6.1099;-.7819,1.3146,-5.0234;.6152,.3135,4.3981;.5317,.3298,5.829;.3637,-.6813,6.2157;1.4938,.7021,6.174;-.2668,1.0027,6.1605; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2127.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p opt=(calcfc,maxstep=9) freq=noraman wb97xd 6-31+g(d,p) nosymm scf=( 1/8=9,10=4,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/8=9,10=4,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/8=9,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq calcfc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 12 14 12 1 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 16 12 1 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 6 6 7 7 8 8 9 9 11 11 13 16 17 17 17 21 22 22 22 2 6 3 4 5 21 7 8 9 10 11 12 13 14 13 15 16 17 18 19 20 22 23 24 25 1.1555 1.3996 1.4293 1.093 1.0929 1.43 1.4096 1.417 1.3793 1.0848 1.3711 1.0845 1.4098 1.0823 1.4131 1.0836 1.3227 1.4302 1.0937 1.0875 1.0937 1.4334 1.0955 1.0878 1.0955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 4 4 5 1 1 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 13 16 16 16 18 18 19 3 21 21 21 23 23 24 3 3 3 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 16 17 17 17 17 17 17 21 22 22 22 22 22 22 4 5 21 5 21 21 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 17 18 19 20 19 20 20 22 23 24 25 24 25 25 107.3641 107.9904 110.8791 108.7766 110.6737 111.0332 119.8219 119.6347 120.5433 119.8608 120.4051 119.7341 119.3515 120.5002 120.1482 119.633 119.2891 121.0779 120.2795 121.2174 118.5031 120.3318 124.3303 115.3379 120.2727 110.5458 105.2784 110.5566 109.7896 110.7511 109.7799 112.6896 110.5342 105.6004 110.5829 109.8499 110.382 109.786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 2 1 2 1 1 2 1 2 6 3 6 3 12 12 12 12 -1 -1 -2 -2 179.4502 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7678 179.7517 178.432 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 4 4 5 5 21 21 2 4 5 1 1 8 8 1 1 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 9 11 13 13 13 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 16 16 16 21 21 21 6 6 6 6 6 6 21 21 21 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 16 16 17 17 17 22 22 22 7 8 7 8 7 8 22 22 22 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 17 17 18 19 20 23 24 25 162.832 -17.3808 45.4435 -134.7693 -76.531 103.2562 -179.9205 -60.8859 60.024 -179.9898 0.0312 -0.0334 179.9876 179.9496 0.0078 -0.0069 -179.9488 0.0578 -179.9921 -179.9631 -0.013 0.0216 -179.9479 179.9637 -0.0058 -0.0433 179.9452 -179.9925 -0.004 0.003 -179.9865 179.9734 -0.0162 -0.0211 179.968 61.6626 -179.8352 -61.3389 61.9081 -179.3381 -60.6347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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-06 118 150 0.10000e-02 0.10000e-05 F 25 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= 307 RedAO= T EigKep= 2.55D-06 NBF= 307 NBsUse= 306 1.00D-06 EigRej= 3.12D-07 NBFU= 306 Berny optimization. local minimum Step number 9 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00363 0.00397 0.00521 0.00570 0.01032 0.01379 0.01819 0.02030 0.02154 0.02178 0.02443 0.02841 0.03077 0.03510 0.04463 0.05519 0.06638 0.06920 0.08507 0.08672 0.08699 0.08880 0.10420 0.10825 0.11338 0.12108 0.12256 0.12997 0.13414 0.13665 0.14484 0.15240 0.17751 0.17841 0.18833 0.18995 0.19008 0.19311 0.19987 0.20562 0.22333 0.23100 0.29032 0.31730 0.33555 0.33902 0.34089 0.34219 0.34258 0.34489 0.35539 0.35977 0.36104 0.36149 0.37021 0.37137 0.37329 0.37619 0.37637 0.38352 0.40651 0.44710 0.45382 0.45757 0.47081 0.54352 0.60387 1.33554 -5.83194498e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2.18650 2.63762 2.71021 2.07785 2.07752 2.60870 2.66587 2.67891 2.60515 2.04980 2.59019 2.04930 2.66481 2.04524 2.67126 2.04765 2.49928 2.70251 2.06660 2.05505 2.06673 2.69827 2.07151 2.05604 2.07165 1.86263 1.86299 1.86919 1.90475 1.97896 1.97772 2.08606 2.09348 2.10363 2.09244 2.09885 2.09189 2.08299 2.10172 2.09848 2.08712 2.08259 2.11347 2.09888 2.11703 2.06728 2.10130 2.16913 2.01276 2.09912 1.92877 1.83757 1.93036 1.91652 1.93288 1.91550 1.96131 1.93499 1.84927 1.93482 1.91104 1.91949 1.91293 3.14150 3.12353 3.09560 2.79363 2.70251 -0.50795 0.59355 -2.61692 -1.49336 1.57936 3.13096 -1.10235 1.08135 3.13828 -0.00083 0.00333 -3.13578 -3.13948 0.00194 -0.00456 3.13687 0.00075 -3.14061 3.13987 -0.00149 0.00169 -3.14039 -3.13973 0.00138 -0.00361 3.13774 3.13775 -0.00408 0.00237 -3.13900 -3.13875 0.00306 0.00300 -3.13882 1.08216 -3.13263 -1.06462 1.07287 -3.13836 -1.06424 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00015 -0.00015 -0.00016 -0.00016 -0.00015 -0.00015 0.00006 0.00005 0.00006 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00008 -0.00007 -0.00008 -0.00002 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00001 -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 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00006 0.00001 0.00017 0.00006 0.00010 0.00014 0.00018 0.00008 0.00012 -0.00008 -0.00010 -0.00009 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00010 -0.00009 -0.00010 -0.00002 0.00001 -0.00001 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 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00004 0.00001 -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 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00006 0.00000 0.00015 -0.00010 -0.00005 -0.00002 0.00003 -0.00008 -0.00003 -0.00002 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00002 -0.00017 -0.00016 -0.00018 2.18648 2.63764 2.71020 2.07786 2.07753 2.60869 2.66586 2.67890 2.60515 2.04979 2.59019 2.04930 2.66480 2.04524 2.67126 2.04765 2.49928 2.70251 2.06660 2.05505 2.06673 2.69827 2.07151 2.05604 2.07165 1.86261 1.86298 1.86919 1.90473 1.97896 1.97776 2.08607 2.09346 2.10363 2.09244 2.09885 2.09189 2.08298 2.10172 2.09848 2.08713 2.08259 2.11347 2.09888 2.11703 2.06728 2.10130 2.16913 2.01276 2.09912 1.92877 1.83757 1.93036 1.91652 1.93288 1.91550 1.96131 1.93500 1.84926 1.93483 1.91105 1.91948 1.91291 3.14147 3.12359 3.09560 2.79378 2.70242 -0.50800 0.59353 -2.61689 -1.49343 1.57933 3.13093 -1.10240 1.08131 3.13828 -0.00083 0.00332 -3.13579 -3.13948 0.00195 -0.00456 3.13688 0.00075 -3.14061 3.13987 -0.00149 0.00169 -3.14038 -3.13974 0.00137 -0.00361 3.13775 3.13775 -0.00409 0.00237 -3.13901 -3.13876 0.00306 0.00300 -3.13882 1.08214 -3.13264 -1.06464 1.07270 -3.13852 -1.06442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000002 0.000580 0.000110 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.493656e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 6 6 7 7 8 8 9 9 11 11 13 16 17 17 17 21 22 22 22 2 6 3 4 5 21 7 8 9 10 11 12 13 14 13 15 16 17 18 19 20 22 23 24 25 1.157 1.3958 1.4342 1.0996 1.0994 1.3805 1.4107 1.4176 1.3786 1.0847 1.3707 1.0844 1.4102 1.0823 1.4136 1.0836 1.3226 1.4301 1.0936 1.0875 1.0937 1.4279 1.0962 1.088 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 4 4 5 1 1 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 13 16 16 16 18 18 19 3 21 21 21 23 23 24 3 3 3 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 16 17 17 17 17 17 17 21 22 22 22 22 22 22 4 5 21 5 21 21 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 17 18 19 20 19 20 20 22 23 24 25 24 25 25 106.7208 106.7412 107.0969 109.1341 113.3858 113.3151 119.5226 119.9474 120.529 119.888 120.2553 119.8565 119.3463 120.4198 120.2338 119.5834 119.3235 121.0931 120.2569 121.2968 118.4463 120.3957 124.2818 115.3225 120.2708 110.5105 105.2852 110.6013 109.8087 110.7458 109.7502 112.3747 110.8668 105.9554 110.8572 109.4945 109.9785 109.6028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 2 1 2 1 2 1 6 3 6 12 12 12 -1 -1 -2 179.9948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.9653 177.3647 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 4 4 5 5 21 21 2 4 5 1 1 8 8 1 1 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 9 11 13 13 13 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 16 16 16 21 21 6 6 6 6 6 6 21 21 21 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 16 16 17 17 17 22 22 7 8 7 8 7 8 22 22 22 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 17 17 18 19 20 23 24 154.8426 -29.1035 34.0077 -149.9384 -85.5629 90.4909 179.3906 -63.1602 61.9566 179.8101 -0.0477 0.1907 -179.6672 -179.879 0.1113 -0.2612 179.7292 0.043 -179.9437 179.9014 -0.0853 0.0969 -179.9308 -179.8935 0.0788 -0.2068 179.7795 179.7797 -0.234 0.1359 -179.8516 -179.8372 0.1753 0.1718 -179.8413 62.0029 -179.4863 -60.9983 61.4711 -179.815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0116497962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.1125 AuxInfo=1/0/N:1;3;6;7;8;9;11;13;17;22;2;16;21;4;5;10;12;14;15;18;19;20;23;24;25/rA:25nC0N0C0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3422,-.15,1.2076;-.4646,-.1457,2.3566;-.5909,-.143,3.7803;-.8194,-1.1662,4.0894;-1.4342,.5005,4.0432;-.1974,-.1692,-.1844;-.2594,1.0363,-.9123;.0097,-1.4028,-.8503;-.117,1.0183,-2.2842;-.4182,1.9793,-.4002;.1497,-1.415,-2.2142;.0564,-2.33,-.2897;.0885,-.2086,-2.9476;-.166,1.9493,-2.8339;.3084,-2.3409,-2.7542;.2354,-.3336,-4.2561;.1907,.8201,-5.1001;.9984,1.5126,-4.8468;.3327,.4422,-6.1099;-.7819,1.3146,-5.0234;.6152,.3135,4.3981;.5317,.3299,5.829;.3637,-.6813,6.2157;1.4938,.7021,6.174;-.2668,1.0027,6.1605; 0.000000 1.155522 0.000000 2.584761 1.429339 0.000000 3.092792 2.042089 1.092992 0.000000 3.107494 2.049963 1.092886 1.777079 0.000000 1.399584 2.555073 3.984266 4.432392 4.455413 0.000000 2.430680 3.482080 4.849920 5.493821 5.120997 1.409641 0.000000 2.434783 3.477018 4.836397 5.014435 5.445559 1.417040 2.454655 0.000000 3.688901 4.797108 6.192858 6.774075 6.483751 2.413683 1.379343 2.816638 0.000000 2.669258 3.481048 4.691625 5.496568 4.792016 2.170624 1.084762 3.438625 2.136238 0.000000 3.681157 4.783419 6.172629 6.382583 6.733037 2.406816 2.805555 1.371136 2.448828 3.890284 0.000000 2.674448 3.470634 4.665463 4.614956 5.385846 2.178117 3.437892 1.084525 3.901129 4.336729 2.133050 0.000000 4.177865 5.333337 6.762486 7.159696 7.189806 2.778282 2.411072 2.414712 1.409839 3.396008 1.413116 3.400858 0.000000 4.557586 5.605256 6.950262 7.620063 7.141546 3.392512 2.129476 3.898949 1.082312 2.446845 3.435418 4.983434 2.175863 0.000000 4.573748 5.615803 6.952701 7.034745 7.570717 3.402383 3.888516 2.143404 3.418482 4.973276 1.083565 2.477449 2.152303 4.317105 0.000000 5.497242 6.652346 8.081105 8.453081 8.506639 4.098024 3.647279 3.576834 2.416698 4.543650 2.312174 4.444162 1.322676 2.719500 2.508066 0.000000 6.404090 7.547504 8.966674 9.455885 9.292103 5.029339 4.217468 4.799473 2.839634 4.878867 3.650454 5.751676 2.387909 2.556987 3.938187 1.430176 0.000000 6.420082 7.535215 8.927208 9.504582 9.272267 5.098736 4.158043 5.044692 2.838251 4.690079 4.027568 6.034916 2.719812 2.366146 4.438956 2.083115 1.093657 0.000000 7.372360 8.524242 9.950492 10.389447 10.305882 5.980539 5.264820 5.583135 3.894899 5.960428 4.319583 6.452630 3.237785 3.640388 4.359681 2.011892 1.087490 1.784394 0.000000 6.415905 7.529782 8.925659 9.444562 9.126464 5.095087 4.153516 5.042351 2.834333 4.684877 4.026159 6.032736 2.717862 2.361444 4.438525 2.083283 1.093703 1.799966 1.784326 0.000000 3.363226 2.354747 1.430000 2.084019 2.088331 4.678969 5.430315 5.555072 6.759148 5.183360 6.850392 5.410703 7.383091 7.455739 7.635217 8.686756 9.521242 9.330277 10.512614 9.577057 0.000000 4.727760 3.643688 2.383468 2.662682 2.661366 6.077944 6.824254 6.920134 8.168139 6.513565 8.239192 6.688703 8.804289 8.840528 8.991945 10.111309 10.945454 10.751301 11.941096 10.975917 1.433411 0.000000 5.085443 3.983167 2.670557 2.481112 3.057540 6.444976 7.358449 7.111587 8.681427 7.173595 8.464508 6.718058 9.179611 9.439016 9.122345 10.478402 11.416308 11.295812 12.376724 11.472297 2.087194 1.095493 0.000000 5.363078 4.373421 3.284812 3.631414 3.626867 6.636892 7.307625 7.481618 8.615996 6.964744 8.755067 7.282759 9.274055 9.244039 9.506769 10.556724 11.349816 11.061700 12.341385 11.442751 2.019063 1.087794 1.786808 0.000000 5.085872 3.978402 2.661389 3.049411 2.469419 6.452576 7.072920 7.417187 8.446032 6.634775 8.726689 7.267443 9.195188 9.044624 9.538513 10.514029 11.271414 11.091551 12.297826 11.200150 2.087788 1.095486 1.798924 1.786102 0.000000 3.5515004 0.2394499 0.2301321 -10.53481 -10.50157 -10.48792 -10.48284 -10.47436 -10.46585 -10.46014 -10.45489 -1.32967 -1.30141 -1.25950 -1.13361 -1.05553 -1.02405 -1.01844 -0.95663 -0.90495 -0.88315 -0.86385 -0.81517 -0.79814 -0.76134 -0.76124 -0.74076 -0.73513 -0.69868 -0.69113 -0.67506 -0.67445 -0.66542 -0.64298 -0.64157 -0.63767 -0.61718 -0.61292 -0.59388 -0.56371 -0.55408 -0.55348 -0.49657 -0.49270 -0.45718 -0.15866 -0.11575 -0.09509 -0.06298 -0.04024 -0.03550 -0.02877 -0.02346 -0.01969 -0.01464 -0.00783 0.00054 0.00613 0.00924 0.01540 0.02278 0.02392 0.03092 0.03335 0.03796 0.04305 0.05044 0.05662 0.06170 0.06677 0.06975 0.07720 0.08247 0.09134 0.09354 0.09659 0.10340 0.10748 0.11132 0.11591 0.12487 0.12879 0.13263 0.13797 0.14129 0.15103 0.15598 0.16050 0.16601 0.16998 0.17483 0.17883 0.18403 0.19049 0.19167 0.19614 0.19954 0.20524 0.20771 0.21428 0.21724 0.22358 0.22729 0.23033 0.23406 0.24006 0.24868 0.26040 0.26150 0.26435 0.27303 0.27584 0.28956 0.29948 0.30897 0.31672 0.32552 0.34679 0.35337 0.35730 0.39355 0.40083 0.42126 0.49707 0.51677 0.55637 0.59410 0.60750 0.62050 0.62712 0.63128 0.64350 0.64797 0.65159 0.65706 0.66785 0.67099 0.69242 0.69910 0.70361 0.70872 0.71438 0.75083 0.75751 0.76377 0.77843 0.78947 0.80287 0.82957 0.84966 0.86032 0.87544 0.87704 0.87942 0.89638 0.89920 0.90453 0.93840 0.94326 0.95838 0.96408 0.98061 1.00240 1.01056 1.01777 1.04641 1.06719 1.08227 1.08908 1.13020 1.14902 1.15073 1.15656 1.15985 1.17622 1.19110 1.19490 1.22193 1.24389 1.24781 1.25186 1.26455 1.29628 1.31412 1.32014 1.32490 1.32595 1.33811 1.36246 1.38099 1.39683 1.40941 1.42145 1.42795 1.45789 1.51548 1.51821 1.53460 1.61913 1.63286 1.66749 1.69969 1.75294 1.76759 1.77618 1.78415 1.79625 1.82439 1.83523 1.84232 1.86711 1.86990 1.87239 1.88689 1.90833 1.91757 1.92511 1.93498 1.94861 1.95724 1.98377 1.99199 1.99230 1.99943 2.01304 2.02365 2.02847 2.03507 2.07554 2.08060 2.09534 2.09680 2.10900 2.15280 2.18213 2.20642 2.22214 2.23952 2.26545 2.28310 2.33877 2.34452 2.40640 2.41103 2.43593 2.45228 2.48142 2.49346 2.51218 2.52777 2.53417 2.54156 2.55211 2.58101 2.59386 2.59853 2.60707 2.63346 2.66060 2.67090 2.68518 2.68910 2.74619 2.75545 2.76714 2.78729 2.79403 2.82608 2.83592 2.89678 2.95581 3.01030 3.02269 3.06061 3.14519 3.15886 3.19971 3.22128 3.23073 3.23323 3.23672 3.32291 3.34680 3.36658 3.39065 3.40237 3.43512 3.45661 3.50041 3.64558 3.79664 4.23102 4.23732 4.24388 4.29319 4.32345 4.37695 4.44243 4.48593 4.53082 4.58082 4.68156 4.81453 4.92594 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C N C H H C C C C H C H C H H O C H H H O C H H H 0.239184 -0.070361 0.057658 0.191932 0.193130 -0.062007 -0.490097 -0.209349 0.571849 0.204666 0.182026 0.204311 -0.453997 0.189128 0.209304 -0.298781 -0.156653 0.176196 0.201876 0.175212 -0.357108 -0.217374 0.160056 0.199961 0.159238 1.00000 -2.1374 0.5603 2.4197 3.2768 -74.8840 -62.7509 3.2628 -0.8471 -7.2609 -8.9022 -30.0933 -17.9602 48.0535 -0.8471 -7.2609 -8.9022 1.8321 -5.5555 104.9255 -0.2797 3.4002 13.4235 -7.0369 40.2530 -8.8032 1.3833 -151.1643 -338.1945 -2900.5513 2.6873 2.7543 -6.7283 0.3967 -15.1186 -156.2517 -93.2427 -864.2428 -865.3705 4.5723 -8.2000 13.7974 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.1125 AuxInfo=1/0/N:1;3;6;7;8;9;11;13;17;22;2;16;21;4;5;10;12;14;15;18;19;20;23;24;25/rA:25nC0N0C0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5395,-.1873,1.2383;-.7677,-.1868,2.3726;-.7447,-.1198,3.805;-1.0808,-1.1,4.173;-1.4774,.6457,4.098;-.3146,-.1971,-.1392;-.4194,1.0056,-.8692;.0242,-1.4087,-.7924;-.195,1.0053,-2.2294;-.6736,1.9312,-.364;.2448,-1.4037,-2.1452;.1085,-2.3314,-.2288;.1372,-.2009,-2.88;-.277,1.9333,-2.7803;.5044,-2.3116,-2.6766;.3669,-.3084,-4.178;.2899,.8438,-5.0216;1.0357,1.5865,-4.7248;.5093,.481,-6.023;-.7157,1.2729,-4.9961;.5481,.1909,4.1762;.6958,.3,5.5922;.4587,-.6506,6.0839;1.7409,.5479,5.7657;.0576,1.0973,5.9909; 0.000000 1.157044 0.000000 2.575829 1.434179 0.000000 3.120649 2.042863 1.099552 0.000000 3.122770 2.042997 1.099377 1.791675 0.000000 1.395770 2.552374 3.968389 4.471853 4.473975 0.000000 2.424632 3.471634 4.818782 5.504018 5.091365 1.410715 0.000000 2.435843 3.483895 4.836239 5.096251 5.512877 1.417617 2.455912 0.000000 3.683180 4.788259 6.162985 6.797594 6.466058 2.414294 1.378584 2.817906 0.000000 2.659563 3.461734 4.646754 5.471530 4.712541 2.169956 1.084705 3.438810 2.136808 0.000000 3.680040 4.787124 6.167091 6.462916 6.792926 2.406852 2.806051 1.370670 2.450281 3.890695 0.000000 2.677564 3.483451 4.678813 4.723047 5.486329 2.177717 3.438599 1.084443 3.902298 4.335819 2.133462 0.000000 4.173488 5.329952 6.743408 7.213600 7.212194 2.777734 2.410086 2.414434 1.410155 3.396047 1.413572 3.401219 0.000000 4.551359 5.593558 6.913789 7.628553 7.099999 3.393386 2.129150 3.900200 1.082296 2.448629 3.436737 4.984584 2.176294 0.000000 4.574782 5.623824 6.955282 7.134277 7.653011 3.403017 3.888956 2.143811 3.419276 4.973656 1.083572 2.479630 2.152098 4.317519 0.000000 5.492907 6.649217 8.062240 8.512406 8.532516 4.097365 3.645947 3.576319 2.416340 4.543671 2.312272 4.444627 1.322562 2.719111 2.507172 0.000000 6.398223 7.540218 8.939158 9.497241 9.291403 5.028563 4.215671 4.798995 2.838615 4.878955 3.650580 5.751961 2.387730 2.555781 3.937224 1.430109 0.000000 6.417645 7.534591 8.879175 9.532453 9.221885 5.102168 4.161811 5.045631 2.842469 4.696523 4.027560 6.035174 2.721335 2.371627 4.435455 2.082577 1.093596 0.000000 7.367064 8.518431 9.925970 10.439698 10.315532 5.979808 5.263077 5.582647 3.893952 5.960473 4.319687 6.453142 3.237664 3.639093 4.358643 2.011920 1.087484 1.784549 0.000000 6.405496 7.512034 8.910653 9.478144 9.147447 5.090238 4.146122 5.040748 2.827922 4.678793 4.026662 6.032959 2.716113 2.353355 4.440439 2.083744 1.093666 1.799827 1.783965 0.000000 3.155456 2.264208 1.380462 2.078378 2.077412 4.417830 5.201464 5.245961 6.499735 5.013392 6.526442 5.095005 7.078928 7.218642 7.295534 8.370991 9.224513 9.022897 10.203399 9.321879 0.000000 4.551871 3.569893 2.333479 2.670252 2.659822 5.840949 6.594725 6.643335 7.903647 6.325471 7.935559 6.415082 8.505288 8.585548 8.673516 9.794579 10.635428 10.402425 11.618112 10.726095 1.427863 0.000000 4.968985 3.936076 2.631199 2.494729 3.061480 6.287349 7.201329 6.931613 8.501762 7.037241 8.266258 6.542034 8.980882 9.262354 8.916680 10.267963 11.206846 11.052841 12.159802 11.306821 2.086982 1.096198 0.000000 5.122256 4.283133 3.235438 3.635087 3.626008 6.296626 6.992668 7.055767 8.238797 6.731706 8.284253 6.847532 8.824929 8.889556 8.998750 10.074554 10.888422 10.565314 11.853043 11.062319 2.019074 1.088011 1.783661 0.000000 4.959187 3.927037 2.627328 3.070581 2.478521 6.276268 6.877207 7.231462 8.224630 6.450890 8.513838 7.102316 8.965649 8.817227 9.324429 10.270172 11.017813 10.771312 12.038163 11.015483 2.086919 1.096268 1.795727 1.784910 0.000000 3.2147186 0.2495909 0.2416561 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= 302 302 302 302 302 MxSgAt= 25 MxSgA2= 25. 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= 307 RedAO= T EigKep= 2.52D-06 NBF= 307 NBsUse= 306 1.00D-06 EigRej= 4.10D-07 NBFU= 306 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= 302 302 302 302 302 MxSgAt= 25 MxSgA2= 25. 1 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2952789456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=2249873832. 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= 47278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 72 vectors produced by pass 0 Test12= 1.56D-14 1.28D-09 XBig12= 1.57D-01 1.36D-01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.56D-14 1.28D-09 XBig12= 3.30D-02 3.12D-02. 72 vectors produced by pass 2 Test12= 1.56D-14 1.28D-09 XBig12= 1.11D-03 4.49D-03. 72 vectors produced by pass 3 Test12= 1.56D-14 1.28D-09 XBig12= 1.54D-05 1.10D-03. 72 vectors produced by pass 4 Test12= 1.56D-14 1.28D-09 XBig12= 1.52D-07 7.03D-05. 72 vectors produced by pass 5 Test12= 1.56D-14 1.28D-09 XBig12= 9.15D-10 2.98D-06. 70 vectors produced by pass 6 Test12= 1.56D-14 1.28D-09 XBig12= 5.27D-12 1.97D-07. 43 vectors produced by pass 7 Test12= 1.56D-14 1.28D-09 XBig12= 1.46D-13 3.94D-08. 21 vectors produced by pass 8 Test12= 1.56D-14 1.28D-09 XBig12= 3.10D-15 6.40D-09. 1 vectors produced by pass 9 Test12= 1.56D-14 1.28D-09 XBig12= 2.89D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 567 with 78 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 87.803 -3.490 123.919 -11.258 -0.538 214.733 -8.40921437e-01 2.20444305e-01 9.51983995e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 6 7 6 1 1 6 6 6 6 1 6 1 6 1 1 8 6 1 1 1 8 6 1 1 1 0.001701405 0.000305016 -0.001889942 0.004675424 0.002191118 0.007338474 0.019537647 0.007129050 0.022744710 -0.001057553 -0.003911621 -0.002217576 -0.002633925 0.002695261 -0.002112828 -0.000608150 -0.000199907 0.002414470 -0.000351967 0.000684259 -0.000591861 0.000297928 -0.000401889 -0.000504427 -0.000050566 0.000149175 0.000336487 0.000131522 -0.000105436 0.000122993 -0.000120516 -0.000330596 0.000416139 0.000102005 0.000079244 0.000074643 0.000103160 -0.000026241 -0.000100601 0.000082891 0.000022332 -0.000003555 0.000022276 0.000015996 0.000022266 -0.000054711 0.000017631 0.000157820 0.000040052 0.000156978 -0.000026874 -0.000023152 0.000014300 0.000031548 0.000016420 -0.000057790 0.000019478 -0.000016210 -0.000087460 0.000013965 -0.018407591 -0.006913414 -0.021360062 -0.003454629 -0.001620220 -0.007332581 -0.000055411 0.000039654 0.001344803 0.000190351 0.000066875 -0.000062081 -0.000066700 0.000087686 0.001164591 0.022744710 0.005163548 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -593.022842550845 -593.022843799650 -0.000001248805 -593.022843876944 -0.000000077294 -593.022843878914 -0.000000001970 -593.022843880309 -0.000000001394 -593.022843880356 -0.000000000048 -593.022843880362 -0.000000000005 -593.022843880363 -0.000000000002 -593.022843880 8 5.876867400166e+02 -2.788724671270e+03 8.959684909575e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=2250172337. IVT= 306873 IEndB= 306873 NGot= 2952790016 MDV= 717226582 LenX= 717226582 LenY= 717131892 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= 47278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT12375.700S 2024-12-29T11:22:44.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 7 8 9 11 13 16 17 21 22 C N C C C C C C C O C O C 0.239184 -0.070361 0.442720 -0.062007 -0.285431 -0.005038 0.760977 0.391329 -0.453997 -0.298781 0.396632 -0.357108 0.301881 1.00000 -10.53417 -10.49938 -10.48693 -10.48158 -10.47393 -10.46885 -10.45925 -10.45386 -1.32919 -1.31923 -1.25797 -1.13222 -1.05307 -1.02210 -1.01730 -0.95607 -0.90996 -0.88198 -0.86299 -0.81297 -0.79613 -0.76302 -0.76059 -0.74680 -0.73615 -0.69822 -0.69006 -0.67444 -0.67352 -0.66607 -0.64457 -0.64174 -0.63785 -0.61421 -0.61245 -0.59227 -0.56485 -0.56000 -0.55282 -0.49775 -0.49567 -0.45635 -0.15781 -0.11119 -0.09394 -0.06108 -0.03698 -0.03506 -0.03003 -0.02306 -0.02042 -0.01402 -0.00735 0.00020 0.00532 0.01046 0.01367 0.02284 0.02629 0.03036 0.03434 0.03732 0.04074 0.04839 0.05704 0.06307 0.06654 0.07146 0.07761 0.07953 0.09287 0.09365 0.09998 0.10340 0.10680 0.11626 0.11664 0.12732 0.13315 0.13394 0.14056 0.14843 0.15142 0.15302 0.15956 0.16332 0.17031 0.17787 0.17958 0.18593 0.18865 0.19308 0.19682 0.20110 0.20700 0.21150 0.21646 0.21756 0.22459 0.22906 0.23095 0.23845 0.24254 0.24938 0.25945 0.26210 0.26851 0.27510 0.27881 0.28158 0.30202 0.30998 0.31747 0.32659 0.34638 0.35421 0.36619 0.37791 0.39676 0.42892 0.49730 0.51820 0.55742 0.59342 0.60783 0.62284 0.62608 0.63186 0.63956 0.64388 0.65199 0.66028 0.66888 0.67139 0.69147 0.70076 0.70614 0.70859 0.71542 0.76039 0.76230 0.76740 0.77290 0.78734 0.78970 0.82765 0.85097 0.86192 0.86809 0.87413 0.88028 0.89876 0.90410 0.90874 0.94139 0.94305 0.95526 0.96818 0.98034 1.01048 1.01466 1.01810 1.04458 1.06853 1.08344 1.09147 1.13050 1.14991 1.15119 1.15770 1.16135 1.17161 1.17647 1.18820 1.22213 1.23417 1.24802 1.24963 1.26859 1.29790 1.31360 1.31544 1.32157 1.32621 1.33227 1.35765 1.37200 1.37762 1.40820 1.42701 1.43327 1.46333 1.52431 1.53449 1.54401 1.62458 1.64890 1.66967 1.70484 1.74154 1.75896 1.78063 1.79650 1.81736 1.83233 1.83413 1.83705 1.86927 1.87068 1.87375 1.88783 1.91356 1.92154 1.92664 1.93695 1.95098 1.97663 1.98835 1.98995 1.99259 2.00583 2.01752 2.02910 2.03383 2.03586 2.07491 2.08490 2.08562 2.11022 2.15028 2.15630 2.17160 2.20723 2.22423 2.26599 2.28331 2.28589 2.34006 2.34529 2.40950 2.41259 2.44096 2.45349 2.48303 2.50274 2.51285 2.52845 2.53172 2.53896 2.54426 2.58369 2.59509 2.59870 2.60675 2.63400 2.66409 2.67416 2.68570 2.68675 2.74718 2.75064 2.77061 2.79039 2.80900 2.82657 2.83269 2.89552 2.96736 3.01219 3.02771 3.05973 3.14637 3.15807 3.19734 3.21452 3.22365 3.23367 3.23593 3.32239 3.34990 3.35281 3.39147 3.40211 3.43035 3.45725 3.50173 3.60736 3.79699 4.23548 4.24488 4.25784 4.29379 4.32671 4.37360 4.44353 4.48669 4.54212 4.58162 4.67625 4.80903 4.91887 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C N C H H C C C C H C H C H H O C H H H O C H H H 0.276396 -0.095894 0.076322 0.187941 0.186385 -0.085221 -0.509828 -0.226790 0.587142 0.203459 0.212907 0.204810 -0.451339 0.188737 0.209165 -0.298323 -0.157884 0.176345 0.201777 0.174894 -0.350971 -0.232815 0.162398 0.198725 0.161660 1.00000 -8.32595075e-01 3.24037688e-01 1.11511246e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1162 0.8236 2.8343 3.6318 -73.4419 -62.7978 2.8248 -1.1737 -6.9263 -7.9361 -28.9703 -18.3261 47.2964 -1.1737 -6.9263 -7.9361 10.1664 -1.9530 104.1062 1.9743 4.5814 17.2614 1.6685 43.5208 -7.9942 2.5300 -194.1590 -335.6454 -2816.7879 8.5880 42.0518 -5.8481 19.9432 18.3309 -135.1438 -97.7340 -807.2183 -821.8563 9.6461 -0.8778 19.5731 0 -593.0228439 7.522E-9 7.636E-6 -21.5387165,-13.6250282,35.1637448,-0.872639,-5.1495306,-5.9002741 C01 [X(C10H12N1O2)] -0.7770571 0.3503442 1.1098797 -0.000004078 0.000005604 0.000021179 0.000003517 0.000001907 -0.000012599 0.000003799 0.000009772 0.000001096 -0.000008253 0.000006215 -0.000001266 0.000004012 0.000008885 0.000000244 -0.000002784 0.000003255 -0.000004855 0.000006324 0.000003025 0.000002227 -0.000013720 0.000000915 0.000000867 0.000005801 0.000001896 -0.000000335 0.000015374 0.000005879 0.000001457 -0.000015234 -0.000000520 -0.000001897 -0.000021919 -0.000001337 -0.000001173 -0.000005695 0.000000514 0.000001033 0.000013159 0.000003742 0.000001297 -0.000023599 -0.000003018 -0.000001604 -0.000007562 -0.000001192 -0.000002050 0.000001539 0.000000033 0.000000308 0.000008373 -0.000006815 -0.000000156 -0.000002730 -0.000001523 -0.000000270 0.000004920 0.000008383 0.000001095 0.000009816 -0.000007348 -0.000001105 0.000006419 -0.000011140 -0.000002257 -0.000001623 -0.000006904 -0.000000324 0.000009239 -0.000017297 -0.000001899 0.000014905 -0.000002932 0.000000988 166.1125 AuxInfo=1/0/N:1;3;6;7;8;9;11;13;17;22;2;16;21;4;5;10;12;14;15;18;19;20;23;24;25/rA:25nC0N0C0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5395,-.1873,1.2383;-.7677,-.1868,2.3726;-.7447,-.1198,3.805;-1.0808,-1.1,4.173;-1.4774,.6457,4.098;-.3146,-.1971,-.1392;-.4194,1.0056,-.8692;.0242,-1.4087,-.7924;-.195,1.0053,-2.2294;-.6736,1.9312,-.364;.2448,-1.4037,-2.1452;.1085,-2.3314,-.2288;.1372,-.2009,-2.88;-.277,1.9333,-2.7803;.5044,-2.3116,-2.6766;.3669,-.3084,-4.178;.2899,.8438,-5.0216;1.0357,1.5865,-4.7248;.5093,.481,-6.023;-.7157,1.2729,-4.996;.5481,.1909,4.1762;.6958,.3,5.5922;.4587,-.6506,6.0839;1.7409,.5479,5.7657;.0576,1.0973,5.9909; Gaussian 09 GINC-KIMIK2170 EGARCIAP opt freq calcfc EM64L-G09RevD.01 RwB97XD 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.1125 AuxInfo=1/0/N:1;3;6;7;8;9;11;13;17;22;2;16;21;4;5;10;12;14;15;18;19;20;23;24;25/rA:25nC0N0C0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5395,-.1873,1.2383;-.7677,-.1868,2.3726;-.7447,-.1198,3.805;-1.0808,-1.1,4.173;-1.4774,.6457,4.098;-.3146,-.1971,-.1392;-.4194,1.0056,-.8692;.0242,-1.4087,-.7924;-.195,1.0053,-2.2294;-.6736,1.9312,-.364;.2448,-1.4037,-2.1452;.1085,-2.3314,-.2288;.1372,-.2009,-2.88;-.277,1.9333,-2.7803;.5044,-2.3116,-2.6766;.3669,-.3084,-4.178;.2899,.8438,-5.0216;1.0357,1.5865,-4.7248;.5093,.481,-6.023;-.7157,1.2729,-4.9961;.5481,.1909,4.1762;.6958,.3,5.5922;.4587,-.6506,6.0839;1.7409,.5479,5.7657;.0576,1.0973,5.9909; opt freq calcfc Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 12 14 12 1 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 16 12 1 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 0 0 1 1 1 -3.6000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-2128.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 6 6 7 7 8 8 9 9 11 11 13 16 17 17 17 21 22 22 22 2 6 3 4 5 21 7 8 9 10 11 12 13 14 13 15 16 17 18 19 20 22 23 24 25 1.157 1.3958 1.4342 1.0996 1.0994 1.3805 1.4107 1.4176 1.3786 1.0847 1.3707 1.0844 1.4102 1.0823 1.4136 1.0836 1.3226 1.4301 1.0936 1.0875 1.0937 1.4279 1.0962 1.088 1.0963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 4 4 5 1 1 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 13 16 16 16 18 18 19 3 21 21 21 23 23 24 3 3 3 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 16 17 17 17 17 17 17 21 22 22 22 22 22 22 4 5 21 5 21 21 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 17 18 19 20 19 20 20 22 23 24 25 24 25 25 106.7208 106.7412 107.0969 109.1341 113.3858 113.3151 119.5226 119.9474 120.529 119.888 120.2553 119.8565 119.3463 120.4198 120.2338 119.5834 119.3235 121.0931 120.2569 121.2968 118.4463 120.3957 124.2818 115.3225 120.2708 110.5105 105.2852 110.6013 109.8087 110.7458 109.7502 112.3747 110.8668 105.9554 110.8572 109.4945 109.9785 109.6028 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 2 1 2 1 1 2 1 2 6 3 6 3 12 12 12 12 -1 -1 -2 -2 179.9948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.9653 177.3647 160.0634 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 4 4 5 5 21 21 2 4 5 1 1 8 8 1 1 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 9 11 13 13 13 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 16 16 16 21 21 21 6 6 6 6 6 6 21 21 21 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 16 16 17 17 17 22 22 22 7 8 7 8 7 8 22 22 22 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 17 17 18 19 20 23 24 25 154.8426 -29.1035 34.0077 -149.9384 -85.5629 90.4909 179.3906 -63.1602 61.9566 179.8101 -0.0477 0.1907 -179.6672 -179.879 0.1113 -0.2612 179.7292 0.043 -179.9437 179.9014 -0.0853 0.0969 -179.9308 -179.8935 0.0788 -0.2068 179.7795 179.7797 -0.234 0.1359 -179.8516 -179.8372 0.1753 0.1718 -179.8413 62.0029 -179.4863 -60.9983 61.4711 -179.815 -60.9766 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00081 0.00366 0.00443 0.00490 0.00497 0.01000 0.01332 0.01793 0.02022 0.02128 0.02161 0.02421 0.02840 0.03019 0.03496 0.04638 0.05658 0.07074 0.07777 0.08650 0.08671 0.08706 0.08848 0.10295 0.10709 0.11307 0.12046 0.12156 0.12925 0.13418 0.13875 0.14385 0.15301 0.17836 0.18761 0.18800 0.19003 0.19132 0.19486 0.19952 0.22085 0.22315 0.24854 0.29089 0.31766 0.32787 0.33108 0.33800 0.33837 0.34106 0.34504 0.35538 0.36057 0.36143 0.36277 0.37088 0.37163 0.37448 0.37576 0.38338 0.38681 0.40906 0.44804 0.45797 0.46254 0.47294 0.54456 0.60883 1.29988 Angle between quadratic step and forces= 77.49 degrees. 1 2 0.00015605 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2.18650 2.63762 2.71021 2.07785 2.07752 2.60870 2.66587 2.67891 2.60515 2.04980 2.59019 2.04930 2.66481 2.04524 2.67126 2.04765 2.49928 2.70251 2.06660 2.05505 2.06673 2.69827 2.07151 2.05604 2.07165 1.86263 1.86299 1.86919 1.90475 1.97896 1.97772 2.08606 2.09348 2.10363 2.09244 2.09885 2.09189 2.08299 2.10172 2.09848 2.08712 2.08259 2.11347 2.09888 2.11703 2.06728 2.10130 2.16913 2.01276 2.09912 1.92877 1.83757 1.93036 1.91652 1.93288 1.91550 1.96131 1.93499 1.84927 1.93482 1.91104 1.91949 1.91293 3.14150 3.12353 3.09560 2.79363 2.70251 -0.50795 0.59355 -2.61692 -1.49336 1.57936 3.13096 -1.10235 1.08135 3.13828 -0.00083 0.00333 -3.13578 -3.13948 0.00194 -0.00456 3.13687 0.00075 -3.14061 3.13987 -0.00149 0.00169 -3.14039 -3.13973 0.00138 -0.00361 3.13774 3.13775 -0.00408 0.00237 -3.13900 -3.13875 0.00306 0.00300 -3.13882 1.08216 -3.13263 -1.06462 1.07287 -3.13836 -1.06424 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 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 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00004 0.00001 -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 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00009 0.00001 0.00027 -0.00013 -0.00006 -0.00002 0.00006 -0.00009 -0.00001 -0.00003 -0.00005 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00014 -0.00013 -0.00015 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 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 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00004 0.00001 -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 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00009 0.00001 0.00027 -0.00013 -0.00006 -0.00002 0.00006 -0.00009 -0.00001 -0.00003 -0.00005 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00014 -0.00013 -0.00015 2.18648 2.63764 2.71019 2.07786 2.07753 2.60870 2.66586 2.67890 2.60515 2.04980 2.59019 2.04930 2.66480 2.04524 2.67126 2.04765 2.49929 2.70251 2.06660 2.05505 2.06673 2.69827 2.07151 2.05604 2.07165 1.86261 1.86297 1.86919 1.90473 1.97896 1.97776 2.08607 2.09347 2.10363 2.09244 2.09886 2.09189 2.08298 2.10172 2.09848 2.08713 2.08259 2.11347 2.09888 2.11703 2.06728 2.10130 2.16913 2.01276 2.09912 1.92877 1.83757 1.93036 1.91652 1.93288 1.91550 1.96131 1.93500 1.84926 1.93482 1.91105 1.91948 1.91292 3.14148 3.12362 3.09561 2.79390 2.70238 -0.50801 0.59353 -2.61686 -1.49344 1.57935 3.13093 -1.10240 1.08131 3.13828 -0.00083 0.00332 -3.13579 -3.13949 0.00195 -0.00456 3.13688 0.00075 -3.14061 3.13987 -0.00149 0.00169 -3.14038 -3.13974 0.00137 -0.00361 3.13774 3.13775 -0.00409 0.00237 -3.13901 -3.13876 0.00306 0.00300 -3.13882 1.08214 -3.13264 -1.06464 1.07273 -3.13850 -1.06439 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000002 0.000711 0.000156 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.686416e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 6 6 7 7 8 8 9 9 11 11 13 16 17 17 17 21 22 22 22 2 6 3 4 5 21 7 8 9 10 11 12 13 14 13 15 16 17 18 19 20 22 23 24 25 1.157 1.3958 1.4342 1.0996 1.0994 1.3805 1.4107 1.4176 1.3786 1.0847 1.3707 1.0844 1.4102 1.0823 1.4136 1.0836 1.3226 1.4301 1.0936 1.0875 1.0937 1.4279 1.0962 1.088 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 4 4 5 1 1 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 13 16 16 16 18 18 19 3 21 21 21 23 23 24 3 3 3 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 16 17 17 17 17 17 17 21 22 22 22 22 22 22 4 5 21 5 21 21 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 17 18 19 20 19 20 20 22 23 24 25 24 25 25 106.7208 106.7412 107.0969 109.1341 113.3858 113.3151 119.5226 119.9474 120.529 119.888 120.2553 119.8565 119.3463 120.4198 120.2338 119.5834 119.3235 121.0931 120.2569 121.2968 118.4463 120.3957 124.2818 115.3225 120.2708 110.5105 105.2852 110.6013 109.8087 110.7458 109.7502 112.3747 110.8668 105.9554 110.8572 109.4945 109.9785 109.6028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 2 1 2 1 2 1 6 3 6 12 12 12 -1 -1 -2 179.9948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.9653 177.3647 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 4 4 5 5 21 21 2 4 5 1 1 8 8 1 1 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 9 11 13 13 13 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 16 16 16 21 21 6 6 6 6 6 6 21 21 21 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 16 16 17 17 17 22 22 7 8 7 8 7 8 22 22 22 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 17 17 18 19 20 23 24 154.8426 -29.1035 34.0077 -149.9384 -85.5629 90.4909 179.3906 -63.1602 61.9566 179.8101 -0.0477 0.1907 -179.6672 -179.879 0.1113 -0.2612 179.7292 0.043 -179.9437 179.9014 -0.0853 0.0969 -179.9308 -179.8935 0.0788 -0.2068 179.7795 179.7797 -0.234 0.1359 -179.8516 -179.8372 0.1753 0.1718 -179.8413 62.0029 -179.4863 -60.9983 61.4711 -179.815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 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 -0.0117061656 0.000000 1.157044 0.000000 2.575829 1.434179 0.000000 3.120649 2.042863 1.099552 0.000000 3.122770 2.042997 1.099377 1.791675 0.000000 1.395770 2.552374 3.968389 4.471853 4.473975 0.000000 2.424632 3.471634 4.818782 5.504018 5.091365 1.410715 0.000000 2.435843 3.483895 4.836239 5.096251 5.512877 1.417617 2.455912 0.000000 3.683180 4.788259 6.162985 6.797594 6.466058 2.414294 1.378584 2.817906 0.000000 2.659563 3.461734 4.646754 5.471530 4.712541 2.169956 1.084705 3.438810 2.136808 0.000000 3.680040 4.787124 6.167091 6.462916 6.792926 2.406852 2.806051 1.370670 2.450281 3.890695 0.000000 2.677564 3.483451 4.678813 4.723047 5.486329 2.177717 3.438599 1.084443 3.902298 4.335819 2.133462 0.000000 4.173488 5.329952 6.743408 7.213600 7.212194 2.777734 2.410086 2.414434 1.410155 3.396047 1.413572 3.401219 0.000000 4.551359 5.593558 6.913789 7.628553 7.099999 3.393386 2.129150 3.900200 1.082296 2.448629 3.436737 4.984584 2.176294 0.000000 4.574782 5.623824 6.955282 7.134277 7.653011 3.403017 3.888956 2.143811 3.419276 4.973656 1.083572 2.479630 2.152098 4.317519 0.000000 5.492907 6.649217 8.062240 8.512406 8.532516 4.097365 3.645947 3.576319 2.416340 4.543671 2.312272 4.444627 1.322562 2.719111 2.507172 0.000000 6.398223 7.540218 8.939158 9.497241 9.291403 5.028563 4.215671 4.798995 2.838615 4.878955 3.650580 5.751961 2.387730 2.555781 3.937224 1.430109 0.000000 6.417645 7.534591 8.879175 9.532453 9.221885 5.102168 4.161811 5.045631 2.842469 4.696523 4.027560 6.035174 2.721335 2.371627 4.435455 2.082577 1.093596 0.000000 7.367064 8.518431 9.925970 10.439698 10.315532 5.979808 5.263077 5.582647 3.893952 5.960473 4.319687 6.453142 3.237664 3.639093 4.358643 2.011920 1.087484 1.784549 0.000000 6.405496 7.512034 8.910653 9.478144 9.147447 5.090238 4.146122 5.040748 2.827922 4.678793 4.026662 6.032959 2.716113 2.353355 4.440439 2.083744 1.093666 1.799827 1.783965 0.000000 3.155456 2.264208 1.380462 2.078378 2.077412 4.417830 5.201464 5.245961 6.499735 5.013392 6.526442 5.095005 7.078928 7.218642 7.295534 8.370991 9.224513 9.022897 10.203399 9.321879 0.000000 4.551871 3.569893 2.333479 2.670252 2.659822 5.840949 6.594725 6.643335 7.903647 6.325471 7.935559 6.415082 8.505288 8.585548 8.673516 9.794579 10.635428 10.402425 11.618112 10.726095 1.427863 0.000000 4.968985 3.936076 2.631199 2.494729 3.061480 6.287349 7.201329 6.931613 8.501762 7.037241 8.266258 6.542034 8.980882 9.262354 8.916680 10.267963 11.206846 11.052841 12.159802 11.306821 2.086982 1.096198 0.000000 5.122256 4.283133 3.235438 3.635087 3.626008 6.296626 6.992668 7.055767 8.238797 6.731706 8.284253 6.847532 8.824929 8.889556 8.998750 10.074554 10.888422 10.565314 11.853043 11.062319 2.019074 1.088011 1.783661 0.000000 4.959187 3.927037 2.627328 3.070581 2.478521 6.276268 6.877207 7.231462 8.224630 6.450890 8.513838 7.102316 8.965649 8.817227 9.324429 10.270172 11.017813 10.771312 12.038163 11.015483 2.086919 1.096268 1.795727 1.784910 0.000000 3.2147186 0.2495909 0.2416561 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= 307 RedAO= T EigKep= 2.52D-06 NBF= 307 NBsUse= 306 1.00D-06 EigRej= 4.10D-07 NBFU= 306 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= 302 302 302 302 302 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -593.022843880353 -593.022843880 1 5.876867404661e+02 -2.788724671049e+03 8.959684902870e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=2250172337. IVT= 306873 IEndB= 306873 NGot= 2952790016 MDV= 717226582 LenX= 717226582 LenY= 717131892 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= 47278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2952789456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=2249873832. 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= 47278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.56D-14 1.28D-09 XBig12= 1.13D+02 7.56D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.56D-14 1.28D-09 XBig12= 1.12D+01 6.34D-01. 75 vectors produced by pass 2 Test12= 1.56D-14 1.28D-09 XBig12= 2.12D-01 8.07D-02. 75 vectors produced by pass 3 Test12= 1.56D-14 1.28D-09 XBig12= 2.05D-03 1.03D-02. 75 vectors produced by pass 4 Test12= 1.56D-14 1.28D-09 XBig12= 1.65D-05 5.49D-04. 75 vectors produced by pass 5 Test12= 1.56D-14 1.28D-09 XBig12= 9.27D-08 3.31D-05. 70 vectors produced by pass 6 Test12= 1.56D-14 1.28D-09 XBig12= 4.48D-10 1.73D-06. 26 vectors produced by pass 7 Test12= 1.56D-14 1.28D-09 XBig12= 2.58D-12 1.76D-07. 13 vectors produced by pass 8 Test12= 1.56D-14 1.28D-09 XBig12= 1.43D-13 5.71D-08. 12 vectors produced by pass 9 Test12= 1.56D-14 1.28D-09 XBig12= 3.89D-15 8.88D-09. 7 vectors produced by pass 10 Test12= 1.56D-14 1.28D-09 XBig12= 1.84D-16 1.73D-09. 2 vectors produced by pass 11 Test12= 1.56D-14 1.28D-09 XBig12= 1.55D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 580 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.324 -4.278 106.627 -15.749 -5.547 233.350 91.321 -6.296 123.209 -19.363 -2.273 210.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4693.100S 2024-12-29T11:29:17.000 -10.53417 -10.49938 -10.48693 -10.48158 -10.47393 -10.46885 -10.45925 -10.45386 -1.32919 -1.31923 -1.25797 -1.13222 -1.05307 -1.02210 -1.01730 -0.95607 -0.90996 -0.88198 -0.86299 -0.81297 -0.79613 -0.76302 -0.76059 -0.74680 -0.73615 -0.69822 -0.69006 -0.67444 -0.67352 -0.66607 -0.64457 -0.64174 -0.63785 -0.61421 -0.61245 -0.59227 -0.56485 -0.56000 -0.55282 -0.49775 -0.49567 -0.45635 -0.15781 -0.11119 -0.09394 -0.06108 -0.03698 -0.03506 -0.03003 -0.02306 -0.02042 -0.01402 -0.00735 0.00020 0.00532 0.01046 0.01367 0.02284 0.02629 0.03036 0.03434 0.03732 0.04074 0.04839 0.05704 0.06307 0.06654 0.07146 0.07761 0.07953 0.09287 0.09365 0.09998 0.10340 0.10680 0.11626 0.11664 0.12732 0.13315 0.13394 0.14056 0.14843 0.15142 0.15302 0.15956 0.16332 0.17031 0.17787 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1.92664 1.93695 1.95098 1.97663 1.98835 1.98995 1.99259 2.00583 2.01752 2.02910 2.03383 2.03586 2.07491 2.08490 2.08562 2.11022 2.15028 2.15630 2.17160 2.20723 2.22423 2.26599 2.28331 2.28589 2.34006 2.34529 2.40950 2.41259 2.44096 2.45349 2.48303 2.50274 2.51285 2.52845 2.53172 2.53896 2.54426 2.58369 2.59509 2.59870 2.60675 2.63400 2.66409 2.67416 2.68570 2.68675 2.74718 2.75064 2.77061 2.79039 2.80900 2.82657 2.83269 2.89552 2.96736 3.01219 3.02771 3.05973 3.14637 3.15807 3.19734 3.21452 3.22365 3.23367 3.23593 3.32239 3.34990 3.35281 3.39147 3.40211 3.43035 3.45725 3.50173 3.60736 3.79699 4.23548 4.24488 4.25784 4.29379 4.32671 4.37360 4.44353 4.48669 4.54212 4.58162 4.67625 4.80903 4.91887 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C N C H H C C C C H C H C H H O C H H H O C H H H 0.276396 -0.095894 0.076322 0.187941 0.186385 -0.085221 -0.509828 -0.226790 0.587142 0.203459 0.212907 0.204810 -0.451339 0.188737 0.209165 -0.298323 -0.157884 0.176345 0.201777 0.174894 -0.350971 -0.232814 0.162398 0.198725 0.161660 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 7 8 9 11 13 16 17 21 22 C N C C C C C C C O C O C 0.276396 -0.095894 0.450648 -0.085221 -0.306369 -0.021980 0.775879 0.422072 -0.451339 -0.298323 0.395132 -0.350971 0.289969 1.00000 -8.32594795e-01 3.24036972e-01 1.11511249e+00 8.03238699e+01 -4.27787492e+00 1.06627238e+02 -1.57488435e+01 -5.54685585e+00 2.33349749e+02 -19.1482 -0.0010 0.0006 0.0008 1.5493 11.0657 29.5206 32.5890 68.5324 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4030 32.0204 68.4804 74.2707 87.1799 140.0506 203.4944 228.0527 233.5115 269.2737 277.0067 296.1753 353.7686 416.0023 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