Gaussian 09 GINC-KIMIK2148 EGARCIAP ts EM64L-G09RevD.01 29-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 23 23 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FTS #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 122.05839999999999 1 1 AuxInfo=1/0/N:1;3;12;15;20;2;6;9;19;4;5;7;8;10;11;13;14;16;17;18;21;22;23/rA:23nC0N0C0H0H0O0H0H0O0H0H0C0H0H0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.122,.3017,.3864;.2908,1.0453,-.4541;-1.5716,.7143,-.4104;-2.1054,1.0753,.4742;-1.5715,1.5245,-1.1442;2.5741,.7246,.4675;3.145,.2424,-.1637;3.0461,1.531,.6933;4.0745,-.7423,-1.3171;4.3393,-.4331,-2.1884;4.7604,-1.3493,-1.0237;-.0141,-.6198,1.5372;-.0856,-1.6362,1.1343;1.0155,-.4668,1.878;-1.0546,-.3681,2.6305;-2.0742,-.5484,2.2797;-.8626,-1.0623,3.4499;-.9823,.6469,3.0271;-2.0493,-.4937,-1.0082;-3.326,-.331,-1.6394;-3.2618,.3988,-2.4538;-3.5813,-1.3097,-2.0397;-4.0805,-.0212,-.9081; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-985.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd 6-31+g(d, 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/5=1,8=7,11=1,14=-1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 ts 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 14 12 1 1 16 1 1 16 1 1 12 1 1 12 1 1 1 16 12 1 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 3 3 6 6 6 7 9 9 12 12 12 15 15 15 19 20 20 20 2 3 12 6 4 5 19 7 8 14 9 10 11 13 14 15 16 17 18 20 21 22 23 1.1958 1.7048 1.4783 2.483 1.0944 1.0931 1.43 0.9782 0.9613 2.4162 1.7787 0.9617 0.9618 1.0957 1.0952 1.5302 1.0932 1.091 1.092 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 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 2 2 3 1 1 1 1 4 4 5 2 2 2 7 7 8 7 7 10 1 1 1 13 13 14 6 12 12 12 16 16 17 3 19 19 19 21 21 22 1 1 1 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 14 15 15 15 15 15 15 19 20 20 20 20 20 20 3 12 12 6 4 5 19 5 19 19 7 8 14 8 14 14 10 11 11 13 14 15 14 15 15 12 16 17 18 17 18 18 20 21 22 23 22 23 23 79.3104 155.4608 125.2265 88.6382 96.7093 119.5423 105.9603 107.3495 116.9737 110.2109 111.1581 115.4922 71.7729 106.1652 120.6743 126.3867 123.5954 121.6165 106.437 106.687 102.9301 113.8309 107.7801 111.778 113.2028 119.5801 112.1991 108.1935 111.5514 107.465 109.364 107.8843 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|calculate D2E/DX2 analytically A40 A41 6 6 7 7 9 9 20 20 -1 -2 176.0014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.1062 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 D42 D43 D44 3 12 2 2 2 12 12 12 2 2 2 3 3 3 1 1 1 1 4 5 2 2 8 8 14 14 2 7 8 1 13 15 1 1 1 13 13 13 14 14 14 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 19 19 19 2 2 3 3 3 3 3 3 12 12 12 12 12 12 6 6 6 19 19 19 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 6 6 4 5 19 4 5 19 13 14 15 13 14 15 7 8 14 20 20 20 10 11 10 11 10 11 12 12 12 6 6 6 16 17 18 16 17 18 16 17 18 21 22 23 178.9263 -1.8045 -124.5213 -10.2036 114.9039 55.8502 170.1679 -64.7246 -101.556 11.7663 134.6762 77.5649 -169.1127 -46.2029 112.5207 -126.4637 -4.1254 175.6521 69.2782 -53.6726 66.4727 -147.5289 -60.7979 85.2005 145.4915 -68.5102 12.179 -92.0915 120.8539 -13.2047 99.3158 -136.5336 64.2673 -177.3522 -58.8392 -56.6968 61.6837 -179.8033 -178.6368 -60.2563 58.2566 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 7.00e-02 1.00e-07 1.00e-06 118 138 0.10000e-02 0.10000e-05 F 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 241 RedAO= T EigKep= 3.60D-05 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 Berny optimization. saddle point Step number 47 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01928 0.00027 0.00087 0.00216 0.00252 0.00324 0.00418 0.00449 0.00500 0.00527 0.00750 0.01011 0.01071 0.01255 0.01275 0.01459 0.01907 0.02015 0.03156 0.03737 0.04487 0.04669 0.04722 0.04926 0.05550 0.06834 0.07014 0.07565 0.08633 0.08724 0.08869 0.10043 0.10876 0.11826 0.12465 0.12871 0.13610 0.16217 0.16411 0.17620 0.18601 0.19767 0.21723 0.24192 0.25945 0.31008 0.32093 0.33722 0.33963 0.34156 0.34568 0.34714 0.34845 0.35167 0.35638 0.36120 0.37466 0.44327 0.50186 0.55581 0.56220 0.56558 0.94717 5.780086479e-12 0.00000000e+00 Linear search 1 2 0.00012737 0.00000002 0.00000002 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 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 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 D42 D43 D44 2.27323 3.27528 2.81444 4.08247 2.06551 2.06206 2.51755 1.86043 1.82087 4.93323 3.26572 1.81732 1.81796 2.06648 2.06379 2.89852 2.06613 2.06263 2.06255 2.71460 2.06900 2.05479 2.06581 1.69259 2.53589 2.05453 1.77873 1.69112 1.92326 1.85363 1.96563 1.95685 2.03749 1.83935 1.82252 1.25028 1.85827 2.00156 2.41340 2.18996 2.09622 1.86145 1.87651 1.84251 1.94410 1.90912 1.94755 1.94002 1.90135 1.96072 1.89229 1.93944 1.87636 1.90216 1.89055 2.02825 1.91547 1.85057 1.91880 1.92385 1.92782 1.92591 3.13012 3.21573 -3.11324 0.00481 -2.34599 -0.30023 1.92178 0.81074 2.85650 -1.20467 -2.43537 -0.39867 1.70902 0.67982 2.71652 -1.45897 2.10643 -2.22219 0.16202 -1.65619 2.80036 0.49574 1.18216 -2.55228 -0.76750 1.78124 2.51207 -1.22237 -0.41384 -2.14039 1.17900 0.43013 2.44458 -1.68022 1.07628 -3.13582 -1.06001 -1.02110 1.04998 3.12580 3.12578 -1.08632 0.98949 1.09200 -3.11360 -1.03179 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00005 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00007 -0.00009 -0.00002 -0.00002 -0.00003 0.00009 -0.00006 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00018 -0.00002 -0.00007 0.00002 0.00001 0.00003 0.00005 0.00004 0.00006 0.00009 0.00009 0.00006 0.00003 0.00004 0.00001 0.00000 -0.00010 0.00001 -0.00001 0.00003 0.00000 0.00041 0.00021 0.00061 0.00041 0.00036 0.00016 0.00001 0.00009 -0.00018 -0.00004 -0.00006 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00004 -0.00018 -0.00018 -0.00018 -0.00001 0.00001 0.00000 0.00005 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00007 -0.00009 -0.00002 -0.00002 -0.00003 0.00009 -0.00006 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00018 -0.00002 -0.00007 0.00002 0.00001 0.00003 0.00005 0.00004 0.00006 0.00009 0.00009 0.00006 0.00003 0.00004 0.00001 0.00000 -0.00010 0.00001 -0.00001 0.00003 0.00000 0.00041 0.00021 0.00061 0.00041 0.00036 0.00016 0.00001 0.00009 -0.00018 -0.00004 -0.00006 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00004 -0.00018 -0.00018 -0.00018 2.27323 3.27529 2.81445 4.08252 2.06551 2.06206 2.51754 1.86043 1.82087 4.93327 3.26573 1.81732 1.81796 2.06647 2.06380 2.89852 2.06613 2.06263 2.06254 2.71461 2.06900 2.05478 2.06581 1.69254 2.53592 2.05455 1.77873 1.69109 1.92326 1.85364 1.96564 1.95686 2.03751 1.83928 1.82243 1.25026 1.85824 2.00153 2.41348 2.18990 2.09622 1.86144 1.87649 1.84249 1.94412 1.90914 1.94757 1.94000 1.90138 1.96074 1.89229 1.93943 1.87635 1.90216 1.89054 2.02827 1.91547 1.85057 1.91879 1.92385 1.92782 1.92592 3.13012 3.21555 -3.11326 0.00474 -2.34597 -0.30022 1.92181 0.81079 2.85654 -1.20462 -2.43529 -0.39858 1.70908 0.67985 2.71656 -1.45897 2.10642 -2.22229 0.16204 -1.65619 2.80039 0.49575 1.18256 -2.55208 -0.76689 1.78165 2.51243 -1.22221 -0.41383 -2.14030 1.17882 0.43010 2.44453 -1.68025 1.07628 -3.13582 -1.06002 -1.02111 1.04998 3.12578 3.12575 -1.08635 0.98945 1.09182 -3.11377 -1.03197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000615 0.000127 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.398331e-09 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 1 1 1 2 3 3 3 6 6 6 7 9 9 12 12 12 15 15 15 19 20 20 20 2 3 12 6 4 5 19 7 8 14 9 10 11 13 14 15 16 17 18 20 21 22 23 1.2029 1.7332 1.4893 2.1603 1.093 1.0912 1.3322 0.9845 0.9636 2.6106 1.7281 0.9617 0.962 1.0935 1.0921 1.5338 1.0933 1.0915 1.0915 1.4365 1.0949 1.0873 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A39 2 2 3 1 1 1 1 4 4 5 2 2 2 7 7 8 7 7 10 1 1 1 13 13 14 6 12 12 12 16 16 17 3 19 19 19 21 21 22 1 1 1 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 14 15 15 15 15 15 15 19 20 20 20 20 20 20 3 12 12 6 4 5 19 5 19 19 7 8 14 8 14 14 10 11 11 13 14 15 14 15 15 12 16 17 18 17 18 18 20 21 22 23 22 23 23 96.9783 145.2958 117.7157 101.9135 96.894 110.1949 106.2054 112.6223 112.1194 116.7399 105.3868 104.4229 71.6357 106.471 114.6812 138.2774 125.4756 120.1047 106.6532 107.5159 105.5683 111.3889 109.3847 111.5866 111.1549 108.9392 112.341 108.4202 111.1219 107.5075 108.9858 108.3204 116.2103 109.7482 106.0298 109.9391 110.2286 110.4557 110.3465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 6 7 9 20 -1 179.3426 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 3 12 2 2 2 12 12 12 2 2 2 3 3 3 1 1 1 1 4 5 2 2 8 8 14 14 2 7 8 1 13 15 1 1 1 13 13 13 14 14 14 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 19 19 2 2 3 3 3 3 3 3 12 12 12 12 12 12 6 6 6 19 19 19 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 6 6 4 5 19 4 5 19 13 14 15 13 14 15 7 8 14 20 20 20 10 11 10 11 10 11 12 12 12 6 6 6 16 17 18 16 17 18 16 17 18 21 22 -178.3756 0.2755 -134.4154 -17.2019 110.1098 46.452 163.6656 -69.0227 -139.5366 -22.8421 97.9196 38.9509 155.6454 -83.5929 120.6895 -127.3223 9.2833 -94.8925 160.449 28.404 67.7326 -146.2351 -43.9747 102.0577 143.9311 -70.0366 -23.7115 -122.6355 67.5519 24.6449 140.0642 -96.2694 61.6661 -179.6695 -60.734 -58.5049 60.1596 179.0951 179.0939 -62.2416 56.6939 62.5668 -178.3959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0108524881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.05839999999999 AuxInfo=1/0/N:1;3;12;15;20;2;6;9;19;4;5;7;8;10;11;13;14;16;17;18;21;22;23/rA:23nC0N0C0H0H0O0H0H0O0H0H0C0H0H0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.122,.3017,.3864;.2908,1.0453,-.4541;-1.5716,.7143,-.4104;-2.1054,1.0753,.4742;-1.5715,1.5245,-1.1442;2.574,.7246,.4675;3.145,.2424,-.1637;3.0461,1.531,.6933;4.0745,-.7423,-1.3171;4.3393,-.4331,-2.1884;4.7604,-1.3493,-1.0237;-.0141,-.6198,1.5372;-.0856,-1.6362,1.1343;1.0155,-.4668,1.878;-1.0546,-.3681,2.6305;-2.0742,-.5484,2.2798;-.8626,-1.0623,3.4499;-.9823,.6469,3.0271;-2.0493,-.4937,-1.0082;-3.326,-.331,-1.6394;-3.2618,.3988,-2.4538;-3.5813,-1.3097,-2.0397;-4.0805,-.0212,-.908; 0.000000 1.195757 0.000000 1.704830 1.892094 0.000000 2.130763 2.569930 1.094412 0.000000 2.437008 2.043040 1.093097 1.762405 0.000000 2.730236 2.483038 4.237603 4.692618 4.519193 0.000000 3.313576 2.979221 4.746622 5.354264 4.985079 0.978203 0.000000 3.412092 3.023944 4.817515 5.176302 4.969812 0.961308 1.550677 0.000000 4.647823 4.272784 5.901034 6.686082 6.086498 2.754590 1.778737 3.204244 0.000000 5.203102 4.645812 6.278242 7.134331 6.313458 3.392596 2.445770 3.719402 0.961692 0.000000 5.343389 5.102544 6.687962 7.433825 6.954576 3.362240 2.425400 3.766024 0.961774 1.540552 0.000000 1.478271 2.613639 2.828266 2.894348 3.770121 3.106477 3.690086 3.834427 4.987831 5.732942 5.466797 0.000000 2.077482 3.139270 3.181042 3.444924 4.170031 3.618211 3.956121 4.475799 4.910626 5.662743 5.312473 1.095664 0.000000 2.027162 2.872351 3.650321 3.753527 4.448769 2.416201 3.034214 3.085118 4.431896 5.252022 4.818976 1.095233 1.769998 0.000000 2.520823 3.650046 3.268952 2.799524 4.254133 4.363480 5.081108 4.916823 6.483164 7.233261 6.937600 1.530162 2.187672 2.204877 0.000000 2.849334 3.950617 3.013965 2.428470 4.034004 5.148928 5.816944 5.749660 7.126115 7.817317 7.633218 2.191046 2.539695 3.116818 1.093249 0.000000 3.434266 4.584090 4.308244 3.868968 5.319777 4.888626 5.551749 5.440794 6.870330 7.697112 7.191191 2.138712 2.509008 2.520499 1.090981 1.761067 0.000000 2.798662 3.728031 3.488250 2.821724 4.303135 4.382397 5.232569 4.738819 6.809756 7.529040 7.305607 2.182089 3.098220 2.559680 1.092019 1.783083 1.764789 0.000000 2.508396 2.855128 1.430000 2.159249 2.078415 5.003748 5.313816 5.740904 6.136625 6.496971 6.863265 3.261518 3.122780 4.209988 3.774349 3.288515 4.648258 4.326982 0.000000 3.843094 4.047242 2.383468 2.816827 2.601185 6.353225 6.661882 7.036474 7.418879 7.685566 8.173446 4.598150 4.460566 5.589153 4.836582 4.119907 5.701186 5.312673 1.433411 0.000000 4.234895 4.127660 2.670557 3.219949 2.416448 6.534294 6.805621 7.139729 7.510976 7.651034 8.334031 5.245360 5.206123 6.148898 5.595573 4.971352 6.537954 5.941184 2.087194 1.095493 0.000000 4.522024 4.801355 3.284812 3.766404 3.587983 6.950684 7.153437 7.711082 7.710659 7.970280 8.403370 5.098531 4.732875 6.098246 5.392715 4.637678 6.130850 6.021157 2.019063 1.087794 1.786808 0.000000 4.177222 4.522323 2.661389 2.648312 2.956293 6.836001 7.268542 7.467376 8.196983 8.526488 8.940804 4.782615 4.768478 5.824902 4.668799 3.803293 5.516359 5.052705 2.087788 1.095486 1.798924 1.786102 0.000000 1.6100228 0.6339837 0.5159362 -10.59198 -10.50223 -10.48966 -10.45194 -1.32549 -1.27618 -1.25389 -1.23006 -1.06712 -1.00007 -0.92459 -0.91315 -0.81011 -0.76686 -0.75909 -0.75170 -0.74608 -0.73425 -0.70641 -0.69372 -0.67284 -0.66310 -0.63887 -0.62866 -0.62123 -0.61416 -0.59787 -0.58792 -0.58140 -0.53832 -0.52804 -0.51871 -0.18616 -0.11770 -0.06652 -0.04451 -0.03402 -0.03041 -0.02132 -0.01063 -0.00657 0.00064 0.00839 0.01333 0.01817 0.03239 0.03720 0.04181 0.04425 0.04994 0.06154 0.07163 0.07307 0.08234 0.08603 0.10071 0.10136 0.11451 0.11888 0.12142 0.13167 0.13868 0.14416 0.15024 0.15664 0.17224 0.17442 0.17646 0.18221 0.18567 0.19485 0.20271 0.20745 0.21656 0.21949 0.23321 0.23653 0.24840 0.25126 0.25763 0.26633 0.26898 0.28554 0.29621 0.30435 0.32402 0.32530 0.34824 0.40963 0.42345 0.52313 0.56680 0.58638 0.59951 0.61335 0.61913 0.63102 0.65651 0.68215 0.69412 0.70641 0.71507 0.75027 0.77429 0.82988 0.85678 0.86611 0.87748 0.88880 0.90007 0.90344 0.91487 0.92868 0.94263 0.96025 0.97392 0.97730 1.00651 1.01811 1.02614 1.04352 1.06515 1.07114 1.08019 1.10901 1.11148 1.13185 1.15472 1.15648 1.17238 1.18795 1.19189 1.21509 1.23910 1.25918 1.27371 1.31933 1.36527 1.37333 1.40479 1.40996 1.45903 1.46264 1.49253 1.50226 1.52904 1.54532 1.54901 1.56038 1.62113 1.64126 1.65427 1.67897 1.71881 1.74181 1.75860 1.78533 1.79482 1.81554 1.83788 1.88508 1.89464 1.92623 1.96097 1.97074 1.97567 1.98507 2.02132 2.02877 2.04999 2.06638 2.07738 2.08120 2.11864 2.15332 2.17972 2.19794 2.20276 2.22374 2.24767 2.26837 2.34124 2.35713 2.37045 2.40354 2.43681 2.48584 2.49311 2.50261 2.53158 2.54502 2.56049 2.57611 2.59073 2.60778 2.62021 2.62855 2.64692 2.65766 2.67283 2.69901 2.72905 2.75393 2.77082 2.79684 2.81345 2.82673 2.85686 2.89193 2.96459 2.99032 3.02515 3.08106 3.19707 3.20519 3.21269 3.28787 3.30779 3.34851 3.37377 3.38892 3.40930 3.41829 3.44821 3.46512 3.48663 3.62501 4.06510 4.12271 4.18559 4.23672 4.37001 4.42174 4.47177 4.53839 4.64751 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C N C H H O H H O H H C H H C H H H O C H H H 0.145337 0.046413 -0.195841 0.233623 0.250886 -0.814876 0.455314 0.388092 -0.779169 0.396898 0.398310 -0.162834 0.251118 0.276049 -0.548805 0.185211 0.221994 0.197983 -0.281070 -0.212481 0.171926 0.207707 0.168218 1.00000 -0.0410 0.8739 0.0874 0.8792 -4.3539 -47.3155 -38.1981 -5.1509 -4.1655 -0.8478 25.6019 -17.3596 -8.2423 -5.1509 -4.1655 -0.8478 130.0150 -0.5193 -8.5566 18.4560 -19.5459 -73.9050 11.8595 -5.6375 0.5671 8.1571 -763.8870 -194.8461 -598.2698 -127.1792 -173.5291 -1.5909 10.1896 -61.5212 -6.4029 -238.2385 -242.9065 -138.2889 60.0370 7.3863 -0.4788 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.05839999999999 AuxInfo=1/0/N:1;3;12;15;20;2;6;9;19;4;5;7;8;10;11;13;14;16;17;18;21;22;23/rA:23nC0N0C0H0H0O0H0H0O0H0H0C0H0H0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4811,.2497,.5689;.158,.9641,-.1578;-2.0454,.6607,-.0542;-2.5413,.7902,.9112;-1.9912,1.5885,-.6261;2.183,.5261,.4543;2.6333,.19,-.354;2.5686,1.3888,.6432;3.4026,-.5195,-1.7293;3.6176,-.0611,-2.5468;4.0726,-1.1995,-1.6101;-.4146,-.7565,1.6649;-1.1571,-1.5294,1.4477;.5866,-1.1888,1.6057;-.658,-.1092,3.034;-1.6501,.344,3.109;-.5928,-.8852,3.7989;.0963,.6495,3.25;-2.4827,-.4181,-.7021;-2.2404,-.4498,-2.1176;-1.1622,-.4481,-2.3085;-2.6844,-1.3747,-2.4776;-2.7145,.411,-2.5964; 0.000000 1.202943 0.000000 1.733205 2.226586 0.000000 2.157194 2.908450 1.093022 0.000000 2.345314 2.286491 1.091196 1.817405 0.000000 2.680885 2.160350 4.260954 4.753631 4.440660 0.000000 3.248881 2.600962 4.711862 5.360730 4.838982 0.984497 0.000000 3.256330 2.575372 4.722777 5.151723 4.737285 0.963562 1.560645 0.000000 4.577818 3.898448 5.820549 6.634507 5.895173 2.710893 1.728142 3.156826 0.000000 5.157924 4.327517 6.229255 7.114392 6.153765 3.377874 2.416679 3.657670 0.961686 0.000000 5.252057 4.702560 6.581038 7.352444 6.746095 3.287864 2.362144 3.746755 0.962021 1.542915 0.000000 1.489340 2.571177 2.761016 2.735521 3.637728 3.139805 3.776520 3.813880 5.113505 5.872124 5.572862 0.000000 2.096257 3.244203 2.800229 2.754003 3.836308 4.045748 4.535377 4.800356 5.648308 6.396099 6.066941 1.093532 0.000000 2.069763 2.815746 3.619758 3.765882 4.397525 2.610552 3.151283 3.390921 4.415857 5.263319 4.742720 1.092113 1.783619 0.000000 2.497397 3.464931 3.472005 2.976941 4.249218 3.889672 4.732975 4.286110 6.272600 7.030590 6.718208 1.533830 2.186920 2.180461 0.000000 2.797786 3.784959 3.203496 2.413206 3.951670 4.666169 5.510368 4.996908 7.048715 7.739625 7.576357 2.196125 2.552045 3.100337 1.093347 0.000000 3.425374 4.431602 4.398396 3.865504 5.258752 4.569779 5.367547 5.012361 6.830624 7.659974 7.149914 2.145233 2.502319 2.508623 1.091497 1.762040 0.000000 2.771569 3.422836 3.937569 3.527935 4.501423 3.490730 4.431320 3.667987 6.090264 6.819674 6.545980 2.179550 3.093083 2.514641 1.091452 1.778521 1.769623 0.000000 2.463262 3.029919 1.332233 2.016467 2.067301 4.898768 5.163827 5.530821 5.975146 6.383196 6.663860 3.161371 2.759300 3.916649 4.169363 3.974715 4.903920 4.838383 0.000000 3.286541 3.404729 2.351357 3.286632 2.537968 5.208962 5.222290 5.841886 5.656692 5.886525 6.377493 4.211290 3.879471 4.732898 5.399939 5.319406 6.157010 5.956468 1.436505 0.000000 3.038063 2.891826 2.662876 3.715005 2.768566 4.446644 4.316628 5.099481 4.601959 4.801427 5.334371 4.054860 3.908691 4.350558 5.376920 5.496756 6.149378 5.803868 2.079695 1.094870 0.000000 4.095659 4.351012 3.228690 4.023916 3.562224 5.991772 5.936026 6.705955 6.192145 6.437863 6.814681 4.763929 4.214826 5.235199 6.007208 5.935874 6.633939 6.680996 2.026946 1.087346 1.790065 0.000000 3.877217 3.808386 2.640596 3.532279 2.406590 5.771080 5.803112 6.273831 6.247880 6.349865 7.044887 4.981093 4.748180 5.577942 6.016766 5.804211 6.861562 6.491328 2.080778 1.093180 1.797322 1.789959 0.000000 1.3363646 0.8267939 0.5719593 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 240 240 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 241 RedAO= T EigKep= 4.32D-05 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 240 240 MxSgAt= 23 MxSgA2= 23. 1 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2952789541 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=857486665. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.04D-01 9.62D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.19D-02 4.55D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.11D-03 4.48D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.44D-05 6.31D-04. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.02D-07 4.53D-05. 66 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 5.76D-10 2.13D-06. 53 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 3.00D-12 1.68D-07. 13 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 2.65D-14 1.62D-08. 1 vectors produced by pass 8 Test12= 1.05D-14 1.39D-09 XBig12= 3.46D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 463 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 96.898 4.960 81.064 1.985 -6.671 83.685 -1.61340221e-02 3.43827827e-01 3.43813038e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 7 6 1 1 8 1 1 8 1 1 6 1 1 6 1 1 1 8 6 1 1 1 -0.002031378 -0.003965565 0.000706542 -0.000790805 -0.002675345 -0.003582777 -0.022968733 -0.027211695 -0.029808183 0.000312228 -0.004094101 0.005528333 0.002433878 0.003887062 0.000972492 -0.000024267 0.000793058 0.000171085 -0.000320198 -0.000266581 -0.000267876 0.000075417 -0.000109286 -0.000022449 0.000511792 0.000268243 0.000119538 -0.000240421 -0.000130978 0.000019489 -0.000171724 -0.000060040 -0.000017529 -0.001046174 -0.000927542 0.000053472 -0.001290102 0.000986589 -0.001221640 -0.000246160 0.000552502 -0.000019683 -0.000249086 0.000225171 -0.000245803 0.000559573 -0.000474727 -0.000501369 0.000062573 0.000077399 0.000060430 0.000194005 0.000194034 0.000389526 0.025603737 0.029116798 0.029270653 -0.000483648 0.004782573 -0.000557922 -0.000550029 -0.000127620 -0.000173687 0.000773251 -0.000387157 0.000059724 -0.000113730 -0.000452791 -0.000932363 0.029808183 0.008219534 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -478.931276538469 -478.931277295481 -0.000000757012 -478.931277336873 -0.000000041392 -478.931277337560 -0.000000000687 -478.931277339325 -0.000000001765 -478.931277339351 -0.000000000025 -478.931277339365 -0.000000000014 -478.931277339 7 4.745983291929e+02 -2.054450440593e+03 6.270280852493e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=857676382. IVT= 197177 IEndB= 197177 NGot= 2952790016 MDV= 2102199758 LenX= 2102199758 LenY= 2102141236 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT22525.100S 2024-12-29T11:38:02.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 15 19 20 C N C O O C C O C 0.145337 0.046413 0.288668 0.028529 0.016039 0.364332 0.056383 -0.281070 0.335370 1.00000 -10.55076 -10.49601 -10.48690 -10.44141 -1.35770 -1.27248 -1.26010 -1.22682 -1.04876 -1.01053 -0.91191 -0.90345 -0.79035 -0.77587 -0.77201 -0.76458 -0.76129 -0.73876 -0.69603 -0.68791 -0.66468 -0.64865 -0.64472 -0.63784 -0.61370 -0.60338 -0.59353 -0.58923 -0.58554 -0.56222 -0.55394 -0.51779 -0.20351 -0.09970 -0.05396 -0.03363 -0.03278 -0.02898 -0.01496 -0.01299 -0.00478 -0.00273 0.00641 0.01368 0.02256 0.02983 0.03651 0.04362 0.04474 0.04981 0.06099 0.07274 0.07675 0.08446 0.09728 0.09956 0.10921 0.11599 0.11901 0.12883 0.13022 0.13387 0.14693 0.15030 0.15680 0.16792 0.17911 0.18509 0.18615 0.19335 0.19726 0.20109 0.20680 0.21662 0.22121 0.22683 0.24284 0.25450 0.25587 0.26047 0.27206 0.27667 0.28764 0.30599 0.31656 0.33246 0.34027 0.35364 0.39508 0.47051 0.54514 0.57369 0.58703 0.60288 0.61425 0.62768 0.64254 0.66583 0.68129 0.69081 0.71580 0.73695 0.76439 0.77389 0.83023 0.86861 0.88860 0.89220 0.89590 0.91424 0.92975 0.93390 0.94944 0.96654 0.97176 0.98243 0.98394 1.00729 1.02156 1.04093 1.04352 1.06602 1.07592 1.07940 1.10012 1.10371 1.12879 1.13208 1.14609 1.15644 1.19078 1.20749 1.22688 1.23950 1.25871 1.27569 1.33495 1.36189 1.36771 1.41675 1.44929 1.46463 1.47111 1.47676 1.49259 1.51680 1.54426 1.54930 1.56599 1.59471 1.62909 1.66307 1.68782 1.70628 1.72641 1.76747 1.79914 1.81451 1.85243 1.86339 1.90811 1.93879 1.96629 1.97601 1.99755 2.02146 2.02751 2.03816 2.06139 2.07248 2.07467 2.08491 2.12673 2.13786 2.17292 2.18685 2.19813 2.22990 2.24809 2.27659 2.28790 2.35151 2.36086 2.38605 2.39616 2.43165 2.46038 2.48196 2.48594 2.50496 2.53417 2.54528 2.55101 2.57422 2.60251 2.61283 2.62210 2.63023 2.64720 2.68792 2.71069 2.71697 2.75890 2.78662 2.81207 2.82346 2.85540 2.87546 2.92879 2.97249 2.99453 3.00224 3.07507 3.19081 3.21762 3.26517 3.28737 3.29732 3.37190 3.37638 3.39070 3.39862 3.44297 3.45450 3.47594 3.48443 3.62257 4.08365 4.13279 4.20789 4.27390 4.38731 4.43378 4.49797 4.55239 4.64912 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C N C H H O H H O H H C H H C H H H O C H H H -0.090440 0.020135 -0.151550 0.230858 0.217292 -0.718468 0.479010 0.402454 -0.781336 0.400594 0.403609 -0.046157 0.221646 0.239126 -0.518956 0.170236 0.213725 0.198177 -0.211426 -0.256644 0.181245 0.211272 0.185599 1.00000 3.00438968e-01 2.63382704e-01 -5.26053621e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7636 0.6695 -1.3371 1.6790 -18.3544 -47.5334 -31.4117 -3.4168 -7.8783 1.2931 14.0788 -15.1003 1.0215 -3.4168 -7.8783 1.2931 130.2443 -0.7983 -31.0631 21.7612 -1.3608 -67.5245 19.8562 -7.5286 -5.3859 5.8262 -839.6085 -176.7522 -757.0421 -94.8976 -154.3722 -3.8765 -9.9200 -25.7820 -22.7511 -178.3025 -196.2521 -169.2150 42.5016 15.7193 6.9363 0 -478.9312773 9.232E-9 6.334E-6 10.4672295,-11.2266674,0.7594379,-2.5403099,-5.8572974,0.9614087 C01 [X(C5H14N1O3)] 0.5530828 0.270919 -0.6243707 0.000001381 0.000003501 0.000000209 -0.000002898 -0.000001902 0.000002013 0.000004370 0.000002202 0.000000912 0.000005935 0.000003813 0.000009858 0.000005724 0.000006025 0.000008471 0.000004356 -0.000008837 -0.000003631 -0.000001946 -0.000006810 -0.000007167 0.000003080 -0.000007103 -0.000006147 -0.000005832 -0.000005138 -0.000009916 -0.000007275 -0.000005316 -0.000010354 -0.000008068 -0.000008443 -0.000013367 0.000000099 -0.000003839 0.000002456 -0.000000868 0.000001461 -0.000001091 0.000002626 -0.000003048 -0.000004741 0.000008080 -0.000003903 0.000000379 0.000008787 -0.000001329 0.000005910 0.000007237 -0.000005301 -0.000000163 0.000010384 -0.000006771 0.000000419 -0.000004623 0.000011796 0.000008287 -0.000006235 0.000008940 0.000003205 -0.000007834 0.000007248 0.000001939 -0.000010131 0.000011301 0.000004642 -0.000006349 0.000011454 0.000007875 122.05839999999999 AuxInfo=1/0/N:1;3;12;15;20;2;6;9;19;4;5;7;8;10;11;13;14;16;17;18;21;22;23/rA:23nC0N0C0H0H0O0H0H0O0H0H0C0H0H0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4811,.2497,.5689;.158,.9641,-.1578;-2.0454,.6607,-.0542;-2.5413,.7902,.9112;-1.9912,1.5885,-.6261;2.183,.5261,.4543;2.6333,.19,-.354;2.5686,1.3888,.6432;3.4026,-.5195,-1.7293;3.6176,-.0611,-2.5468;4.0726,-1.1995,-1.6101;-.4146,-.7565,1.6649;-1.1571,-1.5294,1.4477;.5866,-1.1888,1.6057;-.658,-.1092,3.034;-1.6501,.344,3.109;-.5928,-.8852,3.7989;.0963,.6495,3.25;-2.4827,-.4181,-.7021;-2.2404,-.4498,-2.1176;-1.1622,-.4481,-2.3084;-2.6844,-1.3747,-2.4776;-2.7145,.411,-2.5964; Gaussian 09 GINC-KIMIK2148 EGARCIAP ts EM64L-G09RevD.01 RwB97XD 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.05839999999999 AuxInfo=1/0/N:1;3;12;15;20;2;6;9;19;4;5;7;8;10;11;13;14;16;17;18;21;22;23/rA:23nC0N0C0H0H0O0H0H0O0H0H0C0H0H0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4811,.2497,.5689;.158,.9641,-.1578;-2.0454,.6607,-.0542;-2.5413,.7902,.9112;-1.9912,1.5885,-.6261;2.183,.5261,.4543;2.6333,.19,-.354;2.5686,1.3888,.6432;3.4026,-.5195,-1.7293;3.6176,-.0611,-2.5468;4.0726,-1.1995,-1.6101;-.4146,-.7565,1.6649;-1.1571,-1.5294,1.4477;.5866,-1.1888,1.6057;-.658,-.1092,3.034;-1.6501,.344,3.109;-.5928,-.8852,3.7989;.0963,.6495,3.25;-2.4827,-.4181,-.7021;-2.2404,-.4498,-2.1176;-1.1622,-.4481,-2.3085;-2.6844,-1.3747,-2.4776;-2.7145,.411,-2.5964; ts Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 14 12 1 1 16 1 1 16 1 1 12 1 1 12 1 1 1 16 12 1 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 0 0 1 1 1 -3.6000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-986.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 1 1 1 2 3 3 3 6 6 6 7 9 9 12 12 12 15 15 15 19 20 20 20 2 3 12 6 4 5 19 7 8 14 9 10 11 13 14 15 16 17 18 20 21 22 23 1.2029 1.7332 1.4893 2.1603 1.093 1.0912 1.3322 0.9845 0.9636 2.6106 1.7281 0.9617 0.962 1.0935 1.0921 1.5338 1.0933 1.0915 1.0915 1.4365 1.0949 1.0873 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A39 2 2 3 1 1 1 1 4 4 5 2 2 2 7 7 8 7 7 10 1 1 1 13 13 14 6 12 12 12 16 16 17 3 19 19 19 21 21 22 1 1 1 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 14 15 15 15 15 15 15 19 20 20 20 20 20 20 3 12 12 6 4 5 19 5 19 19 7 8 14 8 14 14 10 11 11 13 14 15 14 15 15 12 16 17 18 17 18 18 20 21 22 23 22 23 23 96.9783 145.2958 117.7157 101.9135 96.894 110.1949 106.2054 112.6223 112.1194 116.7399 105.3868 104.4229 71.6357 106.471 114.6812 138.2774 125.4756 120.1047 106.6532 107.5159 105.5683 111.3889 109.3847 111.5866 111.1549 108.9392 112.341 108.4202 111.1219 107.5075 108.9858 108.3204 116.2103 109.7482 106.0298 109.9391 110.2286 110.4557 110.3465 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 6 6 7 7 9 9 20 20 -1 -2 179.3426 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.2475 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 D42 D43 D44 3 12 2 2 2 12 12 12 2 2 2 3 3 3 1 1 1 1 4 5 2 2 8 8 14 14 2 7 8 1 13 15 1 1 1 13 13 13 14 14 14 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 19 19 19 2 2 3 3 3 3 3 3 12 12 12 12 12 12 6 6 6 19 19 19 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 6 6 4 5 19 4 5 19 13 14 15 13 14 15 7 8 14 20 20 20 10 11 10 11 10 11 12 12 12 6 6 6 16 17 18 16 17 18 16 17 18 21 22 23 -178.3756 0.2755 -134.4154 -17.2019 110.1098 46.452 163.6656 -69.0227 -139.5366 -22.8421 97.9196 38.9509 155.6454 -83.5929 120.6895 -127.3223 9.2833 -94.8925 160.449 28.404 67.7326 -146.2351 -43.9747 102.0577 143.9311 -70.0366 -23.7115 -122.6355 67.5519 24.6449 140.0642 -96.2694 61.6661 -179.6695 -60.734 -58.5049 60.1596 179.0951 179.0939 -62.2416 56.6939 62.5668 -178.3959 -59.1172 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 7.00e-02 1.00e-07 1.00e-07 2 2 Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01527 0.00035 0.00074 0.00221 0.00248 0.00300 0.00332 0.00440 0.00456 0.00508 0.00693 0.01077 0.01331 0.01371 0.01542 0.01754 0.02017 0.02286 0.03709 0.04058 0.04494 0.04570 0.04733 0.05012 0.05725 0.06875 0.07452 0.07865 0.08507 0.08654 0.09636 0.10086 0.11557 0.12187 0.12715 0.13472 0.13746 0.16047 0.16289 0.17069 0.18710 0.19744 0.20416 0.24047 0.25553 0.30805 0.33269 0.34196 0.34666 0.34693 0.34861 0.34885 0.35188 0.35294 0.35503 0.36228 0.37759 0.48088 0.52742 0.55425 0.55574 0.56517 0.88490 R4 R2 A1 A2 A4 1 -0.72321 -0.38980 0.24985 -0.24168 0.20084 R11 A5 R10 D19 R7 Angle between quadratic step and forces= 72.50 degrees. 1 2 0.00016336 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 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 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 D42 D43 D44 2.27323 3.27528 2.81444 4.08247 2.06551 2.06206 2.51755 1.86043 1.82087 4.93323 3.26572 1.81732 1.81796 2.06648 2.06379 2.89852 2.06613 2.06263 2.06255 2.71460 2.06900 2.05479 2.06581 1.69259 2.53589 2.05453 1.77873 1.69112 1.92326 1.85363 1.96563 1.95685 2.03749 1.83935 1.82252 1.25028 1.85827 2.00156 2.41340 2.18996 2.09622 1.86145 1.87651 1.84251 1.94410 1.90912 1.94755 1.94002 1.90135 1.96072 1.89229 1.93944 1.87636 1.90216 1.89055 2.02825 1.91547 1.85057 1.91880 1.92385 1.92782 1.92591 3.13012 3.21573 -3.11324 0.00481 -2.34599 -0.30023 1.92178 0.81074 2.85650 -1.20467 -2.43537 -0.39867 1.70902 0.67982 2.71652 -1.45897 2.10643 -2.22219 0.16202 -1.65619 2.80036 0.49574 1.18216 -2.55228 -0.76750 1.78124 2.51207 -1.22237 -0.41384 -2.14039 1.17900 0.43013 2.44458 -1.68022 1.07628 -3.13582 -1.06001 -1.02110 1.04998 3.12580 3.12578 -1.08632 0.98949 1.09200 -3.11360 -1.03179 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 -0.00001 0.00000 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0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00010 -0.00003 -0.00007 0.00004 0.00003 0.00005 0.00007 0.00005 0.00008 0.00010 0.00009 0.00008 0.00006 0.00005 0.00004 0.00016 0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00005 0.00011 0.00029 0.00035 0.00003 0.00009 0.00002 0.00016 -0.00021 -0.00005 -0.00007 -0.00006 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00018 -0.00018 -0.00019 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00008 -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 -0.00007 0.00003 0.00004 0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00009 -0.00014 -0.00002 -0.00002 0.00012 -0.00006 0.00003 0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00010 -0.00003 -0.00007 0.00004 0.00003 0.00005 0.00007 0.00005 0.00008 0.00010 0.00009 0.00008 0.00006 0.00005 0.00004 0.00016 0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00005 0.00011 0.00029 0.00035 0.00003 0.00009 0.00002 0.00016 -0.00021 -0.00005 -0.00007 -0.00006 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00018 -0.00018 -0.00019 2.27323 3.27526 2.81444 4.08248 2.06552 2.06206 2.51755 1.86043 1.82087 4.93331 3.26571 1.81732 1.81796 2.06648 2.06380 2.89852 2.06613 2.06263 2.06254 2.71461 2.06900 2.05478 2.06581 1.69252 2.53592 2.05457 1.77874 1.69109 1.92325 1.85365 1.96563 1.95685 2.03751 1.83926 1.82238 1.25025 1.85825 2.00168 2.41334 2.18999 2.09623 1.86145 1.87649 1.84249 1.94413 1.90914 1.94756 1.94001 1.90137 1.96073 1.89229 1.93944 1.87635 1.90216 1.89054 2.02826 1.91547 1.85057 1.91879 1.92385 1.92782 1.92591 3.13015 3.21562 -3.11327 0.00474 -2.34595 -0.30020 1.92183 0.81081 2.85656 -1.20460 -2.43527 -0.39858 1.70910 0.67988 2.71657 -1.45893 2.10659 -2.22215 0.16204 -1.65621 2.80037 0.49573 1.18220 -2.55217 -0.76722 1.78159 2.51210 -1.22228 -0.41382 -2.14023 1.17879 0.43009 2.44451 -1.68027 1.07629 -3.13581 -1.06001 -1.02109 1.04999 3.12580 3.12577 -1.08633 0.98947 1.09181 -3.11378 -1.03198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000618 0.000163 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.873565e-09 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 1 1 1 2 3 3 3 6 6 6 7 9 9 12 12 12 15 15 15 19 20 20 20 2 3 12 6 4 5 19 7 8 14 9 10 11 13 14 15 16 17 18 20 21 22 23 1.2029 1.7332 1.4893 2.1603 1.093 1.0912 1.3322 0.9845 0.9636 2.6106 1.7281 0.9617 0.962 1.0935 1.0921 1.5338 1.0933 1.0915 1.0915 1.4365 1.0949 1.0873 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A39 2 2 3 1 1 1 1 4 4 5 2 2 2 7 7 8 7 7 10 1 1 1 13 13 14 6 12 12 12 16 16 17 3 19 19 19 21 21 22 1 1 1 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 14 15 15 15 15 15 15 19 20 20 20 20 20 20 3 12 12 6 4 5 19 5 19 19 7 8 14 8 14 14 10 11 11 13 14 15 14 15 15 12 16 17 18 17 18 18 20 21 22 23 22 23 23 96.9783 145.2958 117.7157 101.9135 96.894 110.1949 106.2054 112.6223 112.1194 116.7399 105.3868 104.4229 71.6357 106.471 114.6812 138.2774 125.4756 120.1047 106.6532 107.5159 105.5683 111.3889 109.3847 111.5866 111.1549 108.9392 112.341 108.4202 111.1219 107.5075 108.9858 108.3204 116.2103 109.7482 106.0298 109.9391 110.2286 110.4557 110.3465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 6 7 9 20 -1 179.3426 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 3 12 2 2 2 12 12 12 2 2 2 3 3 3 1 1 1 1 4 5 2 2 8 8 14 14 2 7 8 1 13 15 1 1 1 13 13 13 14 14 14 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 19 19 2 2 3 3 3 3 3 3 12 12 12 12 12 12 6 6 6 19 19 19 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 6 6 4 5 19 4 5 19 13 14 15 13 14 15 7 8 14 20 20 20 10 11 10 11 10 11 12 12 12 6 6 6 16 17 18 16 17 18 16 17 18 21 22 -178.3756 0.2755 -134.4154 -17.2019 110.1098 46.452 163.6656 -69.0227 -139.5366 -22.8421 97.9196 38.9509 155.6454 -83.5929 120.6895 -127.3223 9.2833 -94.8925 160.449 28.404 67.7326 -146.2351 -43.9747 102.0577 143.9311 -70.0366 -23.7115 -122.6355 67.5519 24.6449 140.0642 -96.2694 61.6661 -179.6695 -60.734 -58.5049 60.1596 179.0951 179.0939 -62.2416 56.6939 62.5668 -178.3959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0115136818 0.000000 1.202943 0.000000 1.733205 2.226586 0.000000 2.157194 2.908450 1.093022 0.000000 2.345314 2.286491 1.091196 1.817405 0.000000 2.680885 2.160350 4.260954 4.753631 4.440660 0.000000 3.248881 2.600962 4.711862 5.360730 4.838982 0.984497 0.000000 3.256330 2.575372 4.722777 5.151723 4.737285 0.963562 1.560645 0.000000 4.577818 3.898448 5.820549 6.634507 5.895173 2.710893 1.728142 3.156826 0.000000 5.157924 4.327517 6.229255 7.114392 6.153765 3.377874 2.416679 3.657670 0.961686 0.000000 5.252057 4.702560 6.581038 7.352444 6.746095 3.287864 2.362144 3.746755 0.962021 1.542915 0.000000 1.489340 2.571177 2.761016 2.735521 3.637728 3.139805 3.776520 3.813880 5.113505 5.872124 5.572862 0.000000 2.096257 3.244203 2.800229 2.754003 3.836308 4.045748 4.535377 4.800356 5.648308 6.396099 6.066941 1.093532 0.000000 2.069763 2.815746 3.619758 3.765882 4.397525 2.610552 3.151283 3.390921 4.415857 5.263319 4.742720 1.092113 1.783619 0.000000 2.497397 3.464931 3.472005 2.976941 4.249218 3.889672 4.732975 4.286110 6.272600 7.030590 6.718208 1.533830 2.186920 2.180461 0.000000 2.797786 3.784959 3.203496 2.413206 3.951670 4.666169 5.510368 4.996908 7.048715 7.739625 7.576357 2.196125 2.552045 3.100337 1.093347 0.000000 3.425374 4.431602 4.398396 3.865504 5.258752 4.569779 5.367547 5.012361 6.830624 7.659974 7.149914 2.145233 2.502319 2.508623 1.091497 1.762040 0.000000 2.771569 3.422836 3.937569 3.527935 4.501423 3.490730 4.431320 3.667987 6.090264 6.819674 6.545980 2.179550 3.093083 2.514641 1.091452 1.778521 1.769623 0.000000 2.463262 3.029919 1.332233 2.016467 2.067301 4.898768 5.163827 5.530821 5.975146 6.383196 6.663860 3.161371 2.759300 3.916649 4.169363 3.974715 4.903920 4.838383 0.000000 3.286541 3.404729 2.351357 3.286632 2.537968 5.208962 5.222290 5.841886 5.656692 5.886525 6.377493 4.211290 3.879471 4.732898 5.399939 5.319406 6.157010 5.956468 1.436505 0.000000 3.038063 2.891826 2.662876 3.715005 2.768566 4.446644 4.316628 5.099481 4.601959 4.801427 5.334371 4.054860 3.908691 4.350558 5.376920 5.496756 6.149378 5.803868 2.079695 1.094870 0.000000 4.095659 4.351012 3.228690 4.023916 3.562224 5.991772 5.936026 6.705955 6.192145 6.437863 6.814681 4.763929 4.214826 5.235199 6.007208 5.935874 6.633939 6.680996 2.026946 1.087346 1.790065 0.000000 3.877217 3.808386 2.640596 3.532279 2.406590 5.771080 5.803112 6.273831 6.247880 6.349865 7.044887 4.981093 4.748180 5.577942 6.016766 5.804211 6.861562 6.491328 2.080778 1.093180 1.797322 1.789959 0.000000 1.3363646 0.8267939 0.5719593 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 241 RedAO= T EigKep= 4.32D-05 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 240 240 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -478.931277339352 -478.931277339 1 4.745983287768e+02 -2.054450440169e+03 6.270280852412e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=857676382. IVT= 197177 IEndB= 197177 NGot= 2952790016 MDV= 2102199758 LenX= 2102199758 LenY= 2102141236 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2952789541 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=857486651. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 6.29D+01 6.11D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 9.58D+00 5.08D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.37D-01 7.07D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.90D-03 6.62D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.12D-05 5.74D-04. 69 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 5.70D-08 2.91D-05. 52 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.92D-10 1.68D-06. 10 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.30D-12 1.36D-07. 3 vectors produced by pass 8 Test12= 1.05D-14 1.39D-09 XBig12= 1.10D-14 1.19D-08. 1 vectors produced by pass 9 Test12= 1.05D-14 1.39D-09 XBig12= 1.02D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 480 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.986 5.491 69.742 7.349 -0.852 89.255 121.250 10.050 81.090 2.083 -4.147 85.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2324.600S 2024-12-29T11:41:17.000 -10.55076 -10.49601 -10.48690 -10.44141 -1.35770 -1.27248 -1.26010 -1.22682 -1.04876 -1.01053 -0.91191 -0.90345 -0.79035 -0.77587 -0.77201 -0.76458 -0.76129 -0.73876 -0.69603 -0.68791 -0.66468 -0.64865 -0.64472 -0.63784 -0.61370 -0.60338 -0.59353 -0.58923 -0.58554 -0.56222 -0.55394 -0.51779 -0.20351 -0.09970 -0.05396 -0.03363 -0.03278 -0.02898 -0.01496 -0.01299 -0.00478 -0.00273 0.00641 0.01368 0.02256 0.02983 0.03651 0.04362 0.04474 0.04981 0.06099 0.07274 0.07675 0.08446 0.09728 0.09956 0.10921 0.11599 0.11901 0.12883 0.13022 0.13387 0.14693 0.15030 0.15680 0.16792 0.17911 0.18509 0.18615 0.19335 0.19726 0.20109 0.20680 0.21662 0.22121 0.22683 0.24284 0.25450 0.25587 0.26047 0.27206 0.27667 0.28764 0.30599 0.31656 0.33246 0.34027 0.35364 0.39508 0.47051 0.54514 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