Gaussian 09 GINC-KIMIK2168 EGARCIAP ts EM64L-G09RevD.01 29-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 31 31 (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) 198.11130000000003 1 1 AuxInfo=1/0/N:1;3;12;13;14;15;17;19;23;28;2;6;9;22;27;4;5;7;8;10;11;16;18;20;21;24;25;26;29;30;31/rA:31nC0N0C0H0H0O0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2252,.6023,-.2616;2.3106,.797,.2392;2.2306,.6266,-1.6204;1.6117,1.3164,-2.2049;3.2134,1.0975,-1.5457;1.7111,.8206,2.6108;2.3353,.1882,3.0185;1.8978,1.6741,3.0123;3.43,-1.0278,3.737;4.3901,-.9807,3.7359;3.1815,-1.5434,4.5095;-.1802,.3738,-.2849;-.8355,.2038,.95;-.9114,.3232,-1.4923;-2.2001,-.0132,.9796;-.258,.2559,1.8678;-2.2666,.1091,-1.459;-.4245,.4518,-2.4537;-2.9274,-.063,-.2231;-2.6918,-.1402,1.9355;-2.8525,.068,-2.3696;-4.236,-.2665,-.3034;-5.0023,-.4575,.8862;-4.9525,.4296,1.5245;-6.0253,-.6093,.5492;-4.658,-1.3428,1.4289;2.3436,-.7107,-2.114;3.0818,-.787,-3.3403;4.1092,-.4365,-3.1928;3.0864,-1.8398,-3.614;2.5881,-.2023,-4.1241; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20595.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 24 25 26 27 28 29 30 31 12 14 12 1 1 16 1 1 16 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 15.9949146 1.0078250 1.0078250 15.9949146 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 1 1 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 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 R26 R27 R28 R29 R30 R31 1 1 1 3 3 3 6 6 6 7 9 9 12 12 13 13 14 14 15 15 17 17 19 22 23 23 23 27 28 28 28 2 3 12 4 5 27 7 8 16 9 10 11 13 14 15 16 17 18 19 20 19 21 22 23 24 25 26 28 29 30 31 1.2112 1.6905 1.4241 1.0956 1.0924 1.43 0.9777 0.9615 2.1791 1.7869 0.9613 0.9615 1.4083 1.4124 1.3821 1.0856 1.3724 1.0854 1.4064 1.0824 1.412 1.0836 1.3267 1.4279 1.0941 1.0877 1.094 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|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 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 3 1 1 1 4 4 5 7 7 8 7 7 10 1 1 13 12 12 15 12 12 17 13 13 19 6 14 14 19 15 15 17 19 22 22 22 24 24 25 3 27 27 27 29 29 30 1 1 1 3 3 3 3 3 3 6 6 6 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 19 19 19 22 23 23 23 23 23 23 27 28 28 28 28 28 28 3 12 12 4 5 27 5 27 27 8 16 16 10 11 11 13 14 14 15 16 16 17 18 18 19 20 20 13 19 21 21 17 22 22 23 24 25 26 25 26 26 28 29 30 31 30 31 31 78.2958 156.4926 125.1748 95.8506 119.0978 108.1175 105.8629 116.703 110.8288 106.031 123.467 123.2174 125.3117 121.9842 106.5791 117.6579 122.051 120.2902 119.8105 119.2123 120.9742 119.7394 121.3796 118.8809 119.8596 119.0721 121.0682 141.3868 120.1586 121.2933 118.5481 120.1416 124.5607 115.2977 119.9641 110.6789 105.3846 110.6454 109.6815 110.6356 109.6827 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 6 6 7 7 9 9 27 27 -1 -2 178.7725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.3643 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 2 12 12 12 2 2 3 3 1 4 5 8 8 16 16 7 8 1 1 14 14 1 1 13 13 12 12 16 16 12 15 12 12 18 18 13 13 20 20 14 14 21 21 15 17 19 19 19 3 3 3 1 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 22 22 22 27 27 27 3 3 3 3 3 3 12 12 12 12 27 27 27 9 9 9 9 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 17 17 17 17 19 19 19 19 19 19 19 19 22 22 23 23 23 28 28 28 4 5 27 4 5 27 13 14 13 14 28 28 28 10 11 10 11 13 13 15 16 15 16 17 18 17 18 19 20 19 20 6 6 19 21 19 21 17 22 17 22 15 22 15 22 23 23 24 25 26 29 30 31 -131.5613 -19.7542 107.8541 49.8882 161.6954 -70.6964 -5.0222 174.6308 171.4173 -8.9297 174.7952 68.258 -52.9891 -57.4425 92.2327 151.6406 -58.6842 -116.2537 97.7939 179.65 0.2665 -0.0094 -179.393 -179.5553 0.3669 0.0888 -179.989 -0.013 -179.8695 179.3595 -0.497 11.3181 -168.0581 -0.144 179.8545 179.9319 -0.0696 -0.0422 179.9364 179.8114 -0.21 0.1222 -179.8583 -179.8764 0.1432 -0.1916 179.7878 61.9629 -179.5332 -61.0452 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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-06 144 186 0.10000e-02 0.10000e-05 F 31 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= 365 RedAO= T EigKep= 1.38D-06 NBF= 365 NBsUse= 364 1.00D-06 EigRej= 6.14D-07 NBFU= 364 Berny optimization. saddle point Step number 60 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.07634 0.00034 0.00100 0.00300 0.00386 0.00427 0.00495 0.00819 0.00884 0.01020 0.01179 0.01270 0.01323 0.01384 0.01435 0.01561 0.01798 0.01927 0.02022 0.02078 0.02139 0.02204 0.02403 0.02459 0.02943 0.03054 0.03471 0.05172 0.07260 0.08076 0.08523 0.08602 0.08642 0.08875 0.09273 0.09687 0.10176 0.11213 0.11990 0.12539 0.13183 0.13249 0.13558 0.14124 0.14880 0.17656 0.17848 0.18555 0.18737 0.19200 0.19418 0.20164 0.20975 0.22155 0.22380 0.24851 0.28202 0.28989 0.33516 0.33658 0.33845 0.33972 0.34333 0.34459 0.34824 0.35497 0.35919 0.36059 0.36718 0.37265 0.37434 0.37750 0.37827 0.39804 0.42607 0.43580 0.45619 0.46530 0.47541 0.50243 0.53969 0.55729 0.56175 0.56725 0.58805 0.86940 1.19592 3.524774986e-10 0.00000000e+00 Linear search 1 2 0.00007850 0.00000000 0.00000000 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 R26 R27 R28 R29 R30 R31 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 A43 A44 A45 A46 A47 A48 A49 A50 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.31815 3.18002 2.72646 2.06582 2.06392 2.54888 1.86648 1.82264 4.18608 3.22633 1.81744 1.81810 2.65523 2.66680 2.61598 2.04564 2.59902 2.04860 2.65391 2.04570 2.66018 2.04795 2.51734 2.69202 2.06817 2.05617 2.06860 2.70363 2.06969 2.05565 2.06799 1.64353 2.54549 2.09416 1.73000 1.93300 1.88691 1.93239 1.94945 2.01118 1.86482 2.15025 2.20382 2.17660 2.10036 1.86229 2.08935 2.10854 2.08522 2.10169 2.09052 2.09095 2.09710 2.11135 2.07418 2.09106 2.07842 2.11370 2.29442 2.09913 2.11447 2.06958 2.09209 2.17404 2.01705 2.08884 1.93495 1.84203 1.93431 1.91196 1.92631 1.91241 2.01909 1.92297 1.85238 1.92276 1.91916 1.92305 1.92242 3.10019 3.20634 -2.31571 -0.28487 1.93389 0.82552 2.85637 -1.20806 0.19782 -2.95726 -2.94314 0.18496 -1.63151 2.76607 0.54126 -0.48097 2.05896 3.00614 -0.73711 -1.37804 2.19173 3.11590 -0.01800 -0.01239 3.13690 -3.12344 0.05429 0.00469 -3.10077 0.00909 -3.12952 -3.14020 0.00438 -0.31429 2.83495 0.00616 -3.13218 3.11239 -0.02596 0.00182 -3.14113 3.14036 -0.00259 -0.00950 3.13334 3.12893 -0.01142 0.00402 -3.13888 1.06156 3.13032 -1.08389 1.05235 3.12939 -1.07298 -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 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00009 -0.00008 0.00004 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00016 -0.00003 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00007 -0.00007 -0.00007 -0.00002 0.00005 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00009 -0.00008 0.00004 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00016 -0.00003 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00007 -0.00007 -0.00007 2.31813 3.18007 2.72646 2.06582 2.06392 2.54886 1.86648 1.82264 4.18607 3.22637 1.81744 1.81810 2.65523 2.66680 2.61598 2.04564 2.59902 2.04860 2.65392 2.04570 2.66018 2.04795 2.51734 2.69203 2.06817 2.05617 2.06860 2.70363 2.06969 2.05565 2.06799 1.64351 2.54551 2.09416 1.72997 1.93299 1.88691 1.93239 1.94946 2.01119 1.86481 2.15034 2.20373 2.17663 2.10038 1.86230 2.08934 2.10855 2.08522 2.10168 2.09052 2.09095 2.09710 2.11135 2.07418 2.09106 2.07842 2.11370 2.29446 2.09913 2.11448 2.06958 2.09209 2.17404 2.01705 2.08884 1.93494 1.84203 1.93431 1.91196 1.92631 1.91242 2.01909 1.92297 1.85238 1.92276 1.91917 1.92306 1.92242 3.10021 3.20633 -2.31572 -0.28489 1.93389 0.82550 2.85634 -1.20807 0.19780 -2.95728 -2.94314 0.18497 -1.63152 2.76608 0.54125 -0.48113 2.05893 3.00601 -0.73711 -1.37804 2.19173 3.11589 -0.01801 -0.01240 3.13688 -3.12344 0.05429 0.00470 -3.10075 0.00909 -3.12951 -3.14019 0.00439 -0.31431 2.83493 0.00616 -3.13218 3.11238 -0.02597 0.00183 -3.14113 3.14037 -0.00259 -0.00951 3.13333 3.12892 -0.01143 0.00403 -3.13888 1.06155 3.13031 -1.08390 1.05228 3.12932 -1.07305 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000396 0.000078 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.337125e-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 R26 R27 R28 R29 R30 R31 1 1 1 3 3 3 6 6 6 7 9 9 12 12 13 13 14 14 15 15 17 17 19 22 23 23 23 27 28 28 28 2 3 12 4 5 27 7 8 16 9 10 11 13 14 15 16 17 18 19 20 19 21 22 23 24 25 26 28 29 30 31 1.2267 1.6828 1.4428 1.0932 1.0922 1.3488 0.9877 0.9645 2.2152 1.7073 0.9617 0.9621 1.4051 1.4112 1.3843 1.0825 1.3753 1.0841 1.4044 1.0825 1.4077 1.0837 1.3321 1.4246 1.0944 1.0881 1.0947 1.4307 1.0952 1.0878 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 3 1 1 1 4 4 5 7 7 8 7 7 10 1 1 13 12 12 15 12 12 17 13 13 19 6 14 14 19 15 15 17 19 22 22 22 24 24 25 3 27 27 27 29 29 30 1 1 1 3 3 3 3 3 3 6 6 6 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 19 19 19 22 23 23 23 23 23 23 27 28 28 28 28 28 28 3 12 12 4 5 27 5 27 27 8 16 16 10 11 11 13 14 14 15 16 16 17 18 18 19 20 20 13 19 21 21 17 22 22 23 24 25 26 25 26 26 28 29 30 31 30 31 31 94.1675 145.8459 119.9867 99.1215 110.7527 108.1119 110.7177 111.6954 115.2319 106.8462 123.2002 126.2693 124.7097 120.3416 106.7014 119.711 120.8104 119.4741 120.4178 119.7782 119.8025 120.1551 120.9713 118.8419 119.8089 119.0849 121.106 131.4608 120.2711 121.1505 118.5782 119.8681 124.5635 115.5683 119.682 110.8642 105.5405 110.8278 109.5473 110.3696 109.5732 115.6851 110.178 106.1334 110.1662 109.96 110.1828 110.1463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 6 7 9 27 -1 177.6278 -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 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 2 12 12 12 2 2 3 3 1 4 5 8 8 16 16 7 8 1 1 14 14 1 1 13 13 12 12 16 16 12 15 12 12 18 18 13 13 20 20 14 14 21 21 15 17 19 19 19 3 3 1 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 22 22 22 27 27 3 3 3 3 3 3 12 12 12 12 27 27 27 9 9 9 9 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 17 17 17 17 19 19 19 19 19 19 19 19 22 22 23 23 23 28 28 4 5 27 4 5 27 13 14 13 14 28 28 28 10 11 10 11 13 13 15 16 15 16 17 18 17 18 19 20 19 20 6 6 19 21 19 21 17 22 17 22 15 22 15 22 23 23 24 25 26 29 30 -132.6806 -16.3217 110.8038 47.2989 163.6578 -69.2167 11.3342 -169.4388 -168.6294 10.5976 -93.4784 158.484 31.0116 -27.5577 117.9699 172.2393 -42.2331 -78.9557 125.5768 178.5277 -1.0314 -0.7097 179.7312 -178.96 3.1103 0.2688 -177.6608 0.5205 -179.3081 -179.9204 0.2509 -18.0076 162.4305 0.3531 -179.4606 178.3265 -1.4872 0.1045 -179.9736 179.9296 -0.1485 -0.5443 179.527 179.2742 -0.6545 0.2302 -179.8449 60.8228 179.3544 -62.1022 60.2952 179.301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0166783359 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 0 0 0 0 0 0 198.11130000000003 AuxInfo=1/0/N:1;3;12;13;14;15;17;19;23;28;2;6;9;22;27;4;5;7;8;10;11;16;18;20;21;24;25;26;29;30;31/rA:31nC0N0C0H0H0O0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2252,.6023,-.2616;2.3106,.797,.2392;2.2306,.6266,-1.6204;1.6117,1.3164,-2.2049;3.2135,1.0975,-1.5457;1.7112,.8206,2.6108;2.3353,.1882,3.0185;1.8978,1.6741,3.0123;3.43,-1.0278,3.737;4.3901,-.9807,3.7359;3.1815,-1.5434,4.5095;-.1802,.3738,-.2849;-.8355,.2038,.95;-.9114,.3232,-1.4923;-2.2001,-.0132,.9796;-.258,.2559,1.8678;-2.2666,.1091,-1.459;-.4245,.4518,-2.4537;-2.9274,-.063,-.2231;-2.6918,-.1402,1.9355;-2.8525,.068,-2.3696;-4.236,-.2665,-.3034;-5.0023,-.4575,.8862;-4.9525,.4297,1.5245;-6.0253,-.6093,.5491;-4.658,-1.3428,1.4289;2.3436,-.7107,-2.114;3.0818,-.787,-3.3403;4.1092,-.4366,-3.1928;3.0864,-1.8398,-3.614;2.5881,-.2023,-4.1241; 0.000000 1.211170 0.000000 1.690462 1.869200 0.000000 2.106099 2.594637 1.095628 0.000000 2.418077 2.022722 1.092407 1.745866 0.000000 2.921382 2.446236 4.267388 4.842151 4.428309 0.000000 3.487563 2.845280 4.660803 5.392640 4.736038 0.977655 0.000000 3.509958 2.937620 4.761345 5.237274 4.779028 0.961539 1.549056 0.000000 4.848400 4.100860 5.733903 6.641340 5.698284 2.763936 1.786919 3.189560 0.000000 5.338729 4.439666 5.994745 6.949008 5.796395 3.418634 2.470389 3.712555 0.961255 0.000000 5.585236 4.946843 6.571883 7.465001 6.606131 3.369836 2.436704 3.773892 0.961457 1.541374 0.000000 1.424093 2.580372 2.767553 2.790298 3.691914 3.487421 4.156345 4.108619 5.583364 6.236124 6.161480 0.000000 2.423490 3.279500 4.023241 4.144874 4.839519 3.102242 3.785876 3.726337 5.241961 6.039072 5.644381 1.408308 0.000000 2.481461 3.688414 3.159206 2.803663 4.197254 4.894920 5.559376 5.477931 6.929505 7.559068 7.500519 1.412389 2.446359 0.000000 3.694875 4.642315 5.176873 5.141852 6.075931 4.318978 4.976672 4.875585 6.350563 7.208515 6.615349 2.414252 1.382056 2.807828 0.000000 2.618085 3.089140 4.300942 4.605152 4.940759 2.179060 2.837908 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2.99993 3.02570 3.04220 3.05183 3.10658 3.16690 3.18416 3.21610 3.23717 3.25253 3.26892 3.32006 3.35162 3.37489 3.37521 3.40508 3.40755 3.43375 3.44635 3.47086 3.49781 3.53100 3.64801 3.81240 4.13379 4.15273 4.26671 4.28494 4.29400 4.31076 4.36175 4.44861 4.47341 4.47719 4.50167 4.54432 4.59909 4.66499 4.88304 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 26 27 28 29 30 31 C N C H H O H H O H H C C C C H C H C H H O C H H H O C H H H -1.183273 0.014233 -0.126292 0.212381 0.243095 -0.800011 0.457452 0.386750 -0.778001 0.395005 0.396475 1.690310 0.327344 -0.641404 -0.076568 0.238790 -0.210038 0.167946 -0.195955 0.182240 0.199452 -0.313733 -0.163427 0.171799 0.195313 0.171484 -0.281501 -0.212562 0.166923 0.204052 0.161720 1.00000 4.1878 1.0751 0.9870 4.4349 -25.5961 -82.6954 -37.5855 2.0688 -1.6067 -6.9247 23.0296 -34.0697 11.0401 2.0688 -1.6067 -6.9247 36.8453 -4.3823 83.0358 28.9625 -32.8739 85.5978 139.5667 -32.4429 22.6638 -15.3575 -2633.4839 -270.6623 -1195.8363 -26.6718 104.9317 -7.8679 7.3030 352.2441 -132.4755 -658.4308 -397.9245 -259.9589 -101.8029 50.3899 -141.5333 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 0 0 0 0 0 0 198.11130000000003 AuxInfo=1/0/N:1;3;12;13;14;15;17;19;23;28;2;6;9;22;27;4;5;7;8;10;11;16;18;20;21;24;25;26;29;30;31/rA:31nC0N0C0H0H0O0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2082,.8412,-.3966;2.2288,1.08,.2408;1.9344,1.1017,-1.8922;1.1742,1.7441,-2.3444;2.8769,1.6412,-1.7761;1.8653,.8481,2.2415;2.4076,.0485,2.4469;2.3499,1.6095,2.5817;3.2552,-1.4039,2.7414;4.2101,-1.4716,2.8343;2.8737,-2.0834,3.3057;-.1847,.4721,-.3259;-.8477,.4893,.9129;-.8962,.1088,-1.4892;-2.1916,.1672,.9931;-.3056,.763,1.809;-2.2293,-.2201,-1.4093;-.4001,.0509,-2.4513;-2.8946,-.1896,-.1692;-2.6836,.1983,1.9569;-2.789,-.5099,-2.2909;-4.1858,-.5155,-.2013;-4.9449,-.5103,1.0042;-4.9605,.4889,1.4506;-5.9542,-.7953,.7144;-4.5482,-1.24,1.7172;2.0257,-.0852,-2.5264;3.2589,-.7889,-2.3507;3.4213,-1.0076,-1.2898;3.16,-1.7166,-2.9101;4.0905,-.1973,-2.7458; 0.000000 1.226712 0.000000 1.682793 2.153288 0.000000 2.147117 2.869899 1.093187 0.000000 2.308056 2.191482 1.092179 1.797963 0.000000 2.718757 2.046675 4.142049 4.723477 4.218206 0.000000 3.186341 2.441946 4.490102 5.230028 4.537687 0.987701 0.000000 3.280888 2.403135 4.521772 5.066298 4.389658 0.964499 1.567790 0.000000 4.367892 3.671094 5.430757 6.332966 5.461126 2.693211 1.707301 3.150498 0.000000 4.979872 4.142773 5.842941 6.809989 5.720342 3.351157 2.389517 3.607898 0.961746 0.000000 5.003472 4.451636 6.168066 7.032903 6.300566 3.277681 2.345215 3.799471 0.962099 1.543509 0.000000 1.442782 2.552587 2.709306 2.745745 3.583748 3.306893 3.819433 4.021459 4.976060 5.751426 5.391946 0.000000 2.462800 3.203933 3.997895 4.033909 4.735976 3.042077 3.625501 3.776812 4.874570 5.754777 5.117905 1.405087 0.000000 2.481709 3.701578 3.026639 2.773487 4.082499 4.700081 5.139247 5.418646 6.117256 6.874890 6.481424 1.411210 2.432499 0.000000 3.734241 4.575913 5.120732 4.995422 5.960736 4.298905 4.824958 5.022849 5.932357 6.859807 6.005891 2.420785 1.384316 2.800584 0.000000 2.676287 2.997123 4.339450 4.516980 4.873585 2.215180 2.877266 2.892258 4.271323 5.141559 4.522176 2.157983 1.082506 3.413926 2.139562 0.000000 3.737421 4.928206 4.395024 4.039311 5.447163 5.588828 6.036813 6.343848 6.979213 7.812753 7.193276 2.415174 2.793661 1.375340 2.433729 3.876147 0.000000 2.726342 3.900925 2.620369 2.314396 3.704486 5.271631 5.645873 5.943310 6.514784 7.176979 6.958173 2.177447 3.422032 1.084071 3.884232 4.320447 2.122554 0.000000 4.236457 5.294234 5.287279 5.002595 6.264489 5.435504 5.917247 6.189390 6.911324 7.819244 6.995327 2.793880 2.412783 2.413529 1.404391 3.394619 1.407707 3.389539 0.000000 4.593305 5.277639 6.079213 5.981045 6.850925 4.603837 5.116872 5.264723 6.200956 7.147077 6.157036 3.395605 2.131934 3.883064 1.082537 2.448573 3.422404 4.966743 2.171416 0.000000 4.625098 5.840817 5.006627 4.559600 6.082280 6.636969 7.054321 7.392043 7.915570 8.728080 8.115670 3.407014 3.877010 2.146640 3.405885 4.959505 1.083730 2.459110 2.148406 4.307729 0.000000 5.565508 6.624828 6.552223 6.199106 7.550712 6.666540 7.127706 7.414598 8.050944 8.978841 8.037034 4.123070 3.659813 3.587496 2.422718 4.553248 2.318370 4.440244 1.332121 2.724710 2.513534 0.000000 6.453678 7.387387 7.636231 7.330672 8.575477 7.053716 7.513510 7.758596 8.429621 9.385462 8.300747 5.039183 4.218383 4.795015 2.835444 4.877723 3.644721 5.736836 2.383971 2.554094 3.937738 1.424558 0.000000 6.449021 7.314302 7.686969 7.322064 8.553589 6.880858 7.448176 7.481783 8.529180 9.479315 8.451802 5.095516 4.147852 5.030464 2.824828 4.676747 4.017671 6.017870 2.711436 2.350571 4.439829 2.082712 1.094430 0.000000 7.430550 8.408463 8.521891 8.162045 9.493513 8.134946 8.580975 8.844643 9.449466 10.404975 9.290095 5.997935 5.269364 5.590748 3.893742 5.960983 4.326224 6.448758 3.241712 3.637056 4.374011 2.010931 1.088077 1.782850 0.000000 6.475797 7.313636 7.780394 7.625410 8.696858 6.765175 7.111635 7.513325 7.872017 8.832227 7.636684 5.113216 4.163053 5.043499 2.838646 4.692543 4.023990 6.020787 2.719549 2.367079 4.437646 2.082442 1.094658 1.797237 1.783321 0.000000 2.462174 3.009327 1.348808 2.025958 2.065935 4.861003 4.989720 5.391622 5.567781 5.952294 6.222891 3.168386 4.518232 3.106579 5.498710 4.994942 4.401196 2.430726 5.456795 6.508221 4.839100 6.646365 7.825257 8.059337 8.642066 7.909279 0.000000 3.268184 3.357037 2.353504 3.280570 2.526202 5.070510 4.943993 5.559411 5.129101 5.315479 5.815347 4.189120 5.398932 4.337413 6.465538 5.693574 5.597303 3.755486 6.556236 7.405601 6.054649 7.753648 8.867675 9.145583 9.709602 8.814853 1.430700 0.000000 3.018899 2.850099 2.650060 3.705847 2.747558 4.281958 4.013292 4.794365 4.054107 4.224424 4.751416 4.015252 5.031558 4.463963 6.172248 5.160166 5.706416 4.131873 6.466517 7.018900 6.310124 7.700361 8.689270 8.944514 9.589685 8.521072 2.080251 1.095235 0.000000 4.082820 4.314654 3.237408 4.029808 3.555411 5.898566 5.690328 6.471412 5.661000 5.844729 6.233192 4.759810 5.961734 4.669441 6.886460 6.358332 5.791006 4.001064 6.819303 7.842317 6.101638 7.920955 9.081111 9.477482 9.851621 9.003051 2.023644 1.087802 1.787807 0.000000 3.860619 3.743931 2.657945 3.526272 2.406943 5.560343 5.464150 5.888675 5.680071 5.724971 6.454311 4.957957 6.184027 5.151656 7.319592 6.402601 6.459522 4.507000 7.445149 8.255853 6.901549 8.664455 9.787652 10.000037 10.640753 9.779121 2.079415 1.094331 1.795589 1.789099 0.000000 0.7180023 0.3028184 0.2373894 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= 360 360 362 362 362 MxSgAt= 31 MxSgA2= 31. 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= 365 RedAO= T EigKep= 1.63D-06 NBF= 365 NBsUse= 364 1.00D-06 EigRej= 6.60D-07 NBFU= 364 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= 362 362 362 362 362 MxSgAt= 31 MxSgA2= 31. 1 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2952789338 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 90 vectors produced by pass 0 Test12= 1.82D-14 1.04D-09 XBig12= 2.63D-01 1.38D-01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.82D-14 1.04D-09 XBig12= 2.68D-02 3.25D-02. 90 vectors produced by pass 2 Test12= 1.82D-14 1.04D-09 XBig12= 1.07D-03 4.75D-03. 90 vectors produced by pass 3 Test12= 1.82D-14 1.04D-09 XBig12= 1.17D-05 6.39D-04. 90 vectors produced by pass 4 Test12= 1.82D-14 1.04D-09 XBig12= 1.01D-07 6.69D-05. 90 vectors produced by pass 5 Test12= 1.82D-14 1.04D-09 XBig12= 7.29D-10 2.81D-06. 88 vectors produced by pass 6 Test12= 1.82D-14 1.04D-09 XBig12= 1.38D-11 4.75D-07. 63 vectors produced by pass 7 Test12= 1.82D-14 1.04D-09 XBig12= 4.66D-13 5.04D-08. 34 vectors produced by pass 8 Test12= 1.82D-14 1.04D-09 XBig12= 1.67D-14 1.29D-08. 10 vectors produced by pass 9 Test12= 1.82D-14 1.04D-09 XBig12= 7.83D-16 3.30D-09. 10 vectors produced by pass 10 Test12= 1.82D-14 1.04D-09 XBig12= 4.97D-15 5.32D-09. 10 vectors produced by pass 11 Test12= 1.82D-14 1.04D-09 XBig12= 1.35D-14 1.07D-08. 10 vectors produced by pass 12 Test12= 1.82D-14 1.04D-09 XBig12= 8.59D-15 7.96D-09. 10 vectors produced by pass 13 Test12= 1.82D-14 1.04D-09 XBig12= 6.79D-15 6.32D-09. 9 vectors produced by pass 14 Test12= 1.82D-14 1.04D-09 XBig12= 6.33D-15 5.80D-09. 9 vectors produced by pass 15 Test12= 1.82D-14 1.04D-09 XBig12= 6.59D-15 6.10D-09. 6 vectors produced by pass 16 Test12= 1.82D-14 1.04D-09 XBig12= 3.05D-15 4.12D-09. 6 vectors produced by pass 17 Test12= 1.82D-14 1.04D-09 XBig12= 6.22D-15 6.47D-09. 3 vectors produced by pass 18 Test12= 1.82D-14 1.04D-09 XBig12= 1.20D-15 2.68D-09. 2 vectors produced by pass 19 Test12= 1.82D-14 1.04D-09 XBig12= 4.16D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 810 with 96 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 210.652 16.095 108.661 1.192 1.330 169.024 1.64762451e+00 4.22980839e-01 3.88296826e-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 26 27 28 29 30 31 6 7 6 1 1 8 1 1 8 1 1 6 6 6 6 1 6 1 6 1 1 8 6 1 1 1 8 6 1 1 1 -0.001454436 -0.004179148 -0.003140888 0.002352064 -0.002780631 -0.001860318 0.016864077 -0.034983408 -0.019532617 -0.006057426 -0.001088537 -0.000574941 0.001240307 0.002885942 0.002931536 0.000078125 0.000747893 -0.000234129 0.000114509 -0.000406301 -0.000324411 -0.000018484 -0.000096103 0.000087900 0.000085326 0.000321897 0.000509076 -0.000133159 -0.000147231 -0.000238776 -0.000038007 -0.000065610 -0.000177891 -0.000806734 0.000126677 -0.001013125 0.000811529 0.000245091 -0.000371082 0.001009475 0.000268900 -0.000094478 -0.000418988 0.000035545 -0.000306618 -0.000145850 -0.000177451 -0.000105237 -0.000398103 0.000213482 0.000855279 0.000451781 -0.001153674 0.000678223 0.001741952 0.000022404 -0.000300944 0.000000660 -0.000034139 0.000018840 0.000005748 -0.000087701 0.000063333 -0.001758205 -0.000229651 0.000296866 0.000452467 0.000045581 -0.000517655 0.000001601 -0.000002918 0.000117017 -0.000044244 -0.000005780 -0.000019645 0.000008220 0.000004203 0.000069736 -0.015164930 0.037251341 0.021585934 0.000244293 0.004287626 0.002541850 0.000370230 -0.000028139 -0.000695691 -0.000229125 -0.000368995 0.000503643 0.000835327 -0.000621165 -0.000750787 0.037251341 0.006655107 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.805399310725 -745.805404600062 -0.000005289337 -745.805404839678 -0.000000239616 -745.805404863208 -0.000000023530 -745.805404872161 -0.000000008953 -745.805404872816 -0.000000000654 -745.805404872943 -0.000000000127 -745.805404872951 -0.000000000008 -745.805404873003 -0.000000000052 -745.805404872967 0.000000000037 -745.805404873 10 7.391255066292e+02 -3.711136703944e+03 1.232834134549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424857 IEndB= 424857 NGot= 2952790016 MDV= 2952515390 LenX= 2952515390 LenY= 2952381724 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) PT101258.300S 2024-12-29T14:14:25.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 17 19 22 23 27 28 C N C O O C C C C C C O C O C -1.183273 0.014233 0.329183 0.044191 0.013480 1.690310 0.566134 -0.473458 0.105671 -0.010586 -0.195955 -0.313733 0.375169 -0.281501 0.320133 1.00000 -10.55232 -10.53607 -10.50200 -10.47728 -10.46419 -10.45473 -10.44796 -10.44783 -10.43065 -10.42631 -1.32861 -1.30104 -1.27899 -1.26519 -1.20709 -1.09626 -1.00599 -0.99235 -0.98119 -0.92801 -0.89288 -0.85309 -0.83317 -0.78451 -0.78249 -0.77606 -0.75079 -0.74289 -0.73771 -0.72981 -0.69967 -0.68192 -0.67430 -0.66880 -0.65468 -0.64075 -0.63548 -0.63435 -0.62138 -0.61167 -0.60906 -0.60788 -0.58579 -0.57166 -0.56891 -0.55704 -0.54756 -0.53174 -0.52718 -0.50203 -0.46530 -0.42697 -0.17601 -0.12407 -0.06856 -0.04804 -0.03060 -0.02232 -0.02140 -0.01298 -0.01014 -0.00094 0.00460 0.00576 0.01116 0.01455 0.01849 0.02288 0.02878 0.03761 0.04193 0.04423 0.04444 0.05078 0.06197 0.06834 0.07208 0.07817 0.08450 0.08527 0.09415 0.09934 0.10374 0.10686 0.11516 0.11950 0.12158 0.12713 0.12849 0.13015 0.13502 0.13815 0.14324 0.14569 0.14876 0.15870 0.16495 0.16807 0.17254 0.17575 0.18067 0.18412 0.18848 0.19127 0.19400 0.19814 0.20749 0.21239 0.21840 0.22215 0.22829 0.23012 0.23346 0.23454 0.23843 0.24345 0.24817 0.25700 0.25954 0.26619 0.26914 0.27219 0.27676 0.28165 0.28626 0.28987 0.29928 0.30455 0.31191 0.31828 0.32364 0.32909 0.33650 0.34502 0.35550 0.36386 0.37481 0.38655 0.39427 0.42004 0.43305 0.48633 0.50793 0.54832 0.58418 0.62778 0.62965 0.64292 0.64872 0.65529 0.66460 0.66931 0.67463 0.68492 0.69594 0.70375 0.70991 0.72153 0.73305 0.74226 0.75139 0.76187 0.77248 0.78562 0.80300 0.83961 0.85636 0.87046 0.89298 0.90415 0.90953 0.91507 0.92337 0.92627 0.93757 0.93951 0.94951 0.96134 0.97513 0.97987 1.00030 1.00245 1.01066 1.01742 1.02765 1.04609 1.05377 1.05575 1.07009 1.08201 1.09153 1.09519 1.10169 1.11957 1.12368 1.15099 1.15506 1.16707 1.17357 1.17982 1.18098 1.18554 1.19524 1.21165 1.21741 1.23514 1.24643 1.25673 1.27078 1.27528 1.28550 1.29074 1.31430 1.34634 1.35205 1.35703 1.36475 1.37521 1.38992 1.41213 1.42387 1.44060 1.44423 1.45273 1.46577 1.48512 1.49175 1.54318 1.55521 1.56936 1.60926 1.61725 1.62338 1.65885 1.67235 1.68903 1.71106 1.72858 1.73507 1.77103 1.77980 1.80272 1.83606 1.84791 1.86107 1.87290 1.88854 1.90222 1.90456 1.93200 1.93470 1.94966 1.95910 1.96537 1.98609 1.99656 2.00668 2.01152 2.01704 2.04960 2.05440 2.05584 2.06075 2.08263 2.09038 2.10152 2.13183 2.13925 2.16412 2.18601 2.18717 2.20826 2.21698 2.23474 2.25194 2.26298 2.29144 2.30607 2.31092 2.35219 2.38237 2.38894 2.42178 2.42609 2.43926 2.45464 2.46381 2.48595 2.49214 2.51571 2.52698 2.53889 2.54876 2.55620 2.56151 2.56817 2.57459 2.58266 2.59601 2.60308 2.61825 2.62855 2.63254 2.63876 2.64455 2.67431 2.69357 2.71670 2.73281 2.73826 2.74358 2.79782 2.81143 2.81939 2.83749 2.84569 2.86424 2.90325 2.94230 2.97344 3.00789 3.01924 3.03818 3.05338 3.08845 3.17384 3.18949 3.21863 3.24661 3.27625 3.28642 3.29326 3.36594 3.37873 3.39751 3.41058 3.41235 3.42125 3.47107 3.47811 3.48342 3.53507 3.62965 3.81996 4.13445 4.18937 4.27630 4.28618 4.32288 4.34216 4.35973 4.45716 4.46840 4.49484 4.53307 4.56860 4.60021 4.67024 4.88130 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 26 27 28 29 30 31 C N C H H O H H O H H C C C C H C H C H H O C H H H O C H H H -1.037213 0.014047 -0.204707 0.229240 0.210154 -0.675964 0.486019 0.409839 -0.779298 0.401127 0.403830 1.560094 0.049827 -0.452298 0.182774 0.209682 -0.495675 0.187431 -0.187839 0.176433 0.197125 -0.318670 -0.152426 0.168165 0.192761 0.167221 -0.228544 -0.260837 0.171182 0.199812 0.176709 1.00000 2.30004893e+00 -4.20565409e-02 1.18786513e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8461 -0.1069 3.0193 6.5806 -26.1501 -76.6701 -54.4030 -2.4320 1.1164 -7.8010 26.2576 -24.2624 -1.9953 -2.4320 1.1164 -7.8010 60.0206 -22.6239 78.5216 48.4048 -47.1161 88.2333 84.7729 -26.4455 30.5835 -19.5675 -2624.4016 -354.5971 -1240.5898 -139.6700 86.0292 -89.9823 0.2670 275.6910 -45.2121 -602.9469 -502.1214 -182.5919 -81.4351 93.7527 -99.6066 0 -745.8054049 9.399E-9 4.585E-6 19.5219069,-18.038468,-1.4834389,-1.808156,0.8300122,-5.7998307 C01 [X(C10H16N1O4)] 2.3414271 -0.1185931 1.319363 0.000008936 0.000000364 -0.000001159 -0.000006880 -0.000003169 -0.000005166 -0.000001325 -0.000010920 -0.000003854 0.000000649 -0.000006200 -0.000005358 0.000000287 -0.000006982 -0.000006030 0.000004388 0.000000708 -0.000005025 0.000002466 0.000002099 -0.000001967 0.000004611 0.000001622 -0.000006111 0.000001090 0.000001746 0.000000416 0.000000607 -0.000000191 -0.000001829 0.000000341 0.000002522 0.000001055 0.000000470 -0.000000166 -0.000000520 0.000001922 0.000002997 -0.000000264 -0.000001639 -0.000001137 0.000000728 0.000001602 0.000005306 0.000001885 0.000003886 0.000004373 -0.000000803 -0.000001521 0.000000091 0.000002434 -0.000002443 -0.000004900 0.000000386 -0.000000758 0.000003928 0.000003364 0.000002337 0.000007958 0.000002311 -0.000003045 -0.000000562 0.000003883 -0.000000618 0.000005622 0.000005342 0.000000204 0.000008576 0.000006375 0.000002374 0.000010155 0.000003841 -0.000000402 0.000010237 0.000007704 -0.000000091 0.000009998 0.000007249 -0.000002669 -0.000006061 -0.000002313 -0.000003544 -0.000009192 -0.000001642 -0.000002631 -0.000007218 -0.000001485 -0.000005516 -0.000010350 0.000000372 -0.000003092 -0.000011253 -0.000003820 198.11130000000003 AuxInfo=1/0/N:1;3;12;13;14;15;17;19;23;28;2;6;9;22;27;4;5;7;8;10;11;16;18;20;21;24;25;26;29;30;31/rA:31nC0N0C0H0H0O0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2082,.8412,-.3966;2.2288,1.08,.2408;1.9344,1.1017,-1.8922;1.1742,1.7441,-2.3444;2.8769,1.6412,-1.7761;1.8653,.8481,2.2415;2.4076,.0485,2.4469;2.3499,1.6095,2.5817;3.2552,-1.4039,2.7414;4.2101,-1.4716,2.8343;2.8737,-2.0834,3.3057;-.1847,.4721,-.3259;-.8477,.4893,.9129;-.8962,.1088,-1.4892;-2.1916,.1672,.9931;-.3056,.763,1.809;-2.2293,-.2201,-1.4093;-.4001,.0509,-2.4513;-2.8946,-.1896,-.1692;-2.6836,.1983,1.9569;-2.789,-.5099,-2.2909;-4.1858,-.5155,-.2013;-4.9449,-.5103,1.0042;-4.9605,.4889,1.4506;-5.9542,-.7953,.7144;-4.5482,-1.24,1.7172;2.0257,-.0852,-2.5264;3.2589,-.7889,-2.3507;3.4213,-1.0076,-1.2898;3.16,-1.7166,-2.9101;4.0905,-.1973,-2.7458; Gaussian 09 GINC-KIMIK2168 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 0 0 0 0 0 0 0 0 198.11130000000003 AuxInfo=1/0/N:1;3;12;13;14;15;17;19;23;28;2;6;9;22;27;4;5;7;8;10;11;16;18;20;21;24;25;26;29;30;31/rA:31nC0N0C0H0H0O0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2082,.8412,-.3966;2.2288,1.08,.2408;1.9344,1.1017,-1.8922;1.1742,1.7441,-2.3444;2.8769,1.6412,-1.7761;1.8653,.8481,2.2415;2.4076,.0485,2.4469;2.3499,1.6095,2.5817;3.2552,-1.4039,2.7414;4.2101,-1.4716,2.8343;2.8737,-2.0834,3.3057;-.1847,.4721,-.3259;-.8477,.4893,.9129;-.8962,.1088,-1.4892;-2.1916,.1672,.9931;-.3056,.763,1.809;-2.2293,-.2201,-1.4093;-.4001,.0509,-2.4513;-2.8946,-.1896,-.1692;-2.6836,.1983,1.9569;-2.789,-.5099,-2.2909;-4.1858,-.5155,-.2013;-4.9449,-.5103,1.0042;-4.9605,.4889,1.4506;-5.9542,-.7953,.7144;-4.5482,-1.24,1.7172;2.0257,-.0852,-2.5264;3.2589,-.7889,-2.3507;3.4213,-1.0076,-1.2898;3.16,-1.7166,-2.9101;4.0905,-.1973,-2.7458; 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 24 25 26 27 28 29 30 31 12 14 12 1 1 16 1 1 16 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 15.9949146 1.0078250 1.0078250 15.9949146 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 1 1 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 -5.6000000 -1.0000000 -1.0000000 -5.6000000 -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-20596.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 R26 R27 R28 R29 R30 R31 1 1 1 3 3 3 6 6 6 7 9 9 12 12 13 13 14 14 15 15 17 17 19 22 23 23 23 27 28 28 28 2 3 12 4 5 27 7 8 16 9 10 11 13 14 15 16 17 18 19 20 19 21 22 23 24 25 26 28 29 30 31 1.2267 1.6828 1.4428 1.0932 1.0922 1.3488 0.9877 0.9645 2.2152 1.7073 0.9617 0.9621 1.4051 1.4112 1.3843 1.0825 1.3753 1.0841 1.4044 1.0825 1.4077 1.0837 1.3321 1.4246 1.0944 1.0881 1.0947 1.4307 1.0952 1.0878 1.0943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 3 1 1 1 4 4 5 7 7 8 7 7 10 1 1 13 12 12 15 12 12 17 13 13 19 6 14 14 19 15 15 17 19 22 22 22 24 24 25 3 27 27 27 29 29 30 1 1 1 3 3 3 3 3 3 6 6 6 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 19 19 19 22 23 23 23 23 23 23 27 28 28 28 28 28 28 3 12 12 4 5 27 5 27 27 8 16 16 10 11 11 13 14 14 15 16 16 17 18 18 19 20 20 13 19 21 21 17 22 22 23 24 25 26 25 26 26 28 29 30 31 30 31 31 94.1675 145.8459 119.9867 99.1215 110.7527 108.1119 110.7177 111.6954 115.2319 106.8462 123.2002 126.2693 124.7097 120.3416 106.7014 119.711 120.8104 119.4741 120.4178 119.7782 119.8025 120.1551 120.9713 118.8419 119.8089 119.0849 121.106 131.4608 120.2711 121.1505 118.5782 119.8681 124.5635 115.5683 119.682 110.8642 105.5405 110.8278 109.5473 110.3696 109.5732 115.6851 110.178 106.1334 110.1662 109.96 110.1828 110.1463 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 6 6 7 7 9 9 27 27 -1 -2 177.6278 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.71 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 2 12 12 12 2 2 3 3 1 4 5 8 8 16 16 7 8 1 1 14 14 1 1 13 13 12 12 16 16 12 15 12 12 18 18 13 13 20 20 14 14 21 21 15 17 19 19 19 3 3 3 1 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 22 22 22 27 27 27 3 3 3 3 3 3 12 12 12 12 27 27 27 9 9 9 9 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 17 17 17 17 19 19 19 19 19 19 19 19 22 22 23 23 23 28 28 28 4 5 27 4 5 27 13 14 13 14 28 28 28 10 11 10 11 13 13 15 16 15 16 17 18 17 18 19 20 19 20 6 6 19 21 19 21 17 22 17 22 15 22 15 22 23 23 24 25 26 29 30 31 -132.6806 -16.3217 110.8038 47.2989 163.6578 -69.2167 11.3342 -169.4388 -168.6294 10.5976 -93.4784 158.484 31.0116 -27.5577 117.9699 172.2393 -42.2331 -78.9557 125.5768 178.5277 -1.0314 -0.7097 179.7312 -178.96 3.1103 0.2688 -177.6608 0.5205 -179.3081 -179.9204 0.2509 -18.0076 162.4305 0.3531 -179.4606 178.3265 -1.4872 0.1045 -179.9736 179.9296 -0.1485 -0.5443 179.527 179.2742 -0.6545 0.2302 -179.8449 60.8228 179.3544 -62.1022 60.2952 179.301 -61.4773 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03821 0.00026 0.00095 0.00309 0.00362 0.00410 0.00449 0.00741 0.00828 0.01045 0.01075 0.01163 0.01413 0.01505 0.01533 0.01737 0.01819 0.01961 0.02087 0.02171 0.02257 0.02454 0.02459 0.02532 0.02952 0.02981 0.03418 0.05540 0.07591 0.08088 0.08598 0.08697 0.08719 0.08862 0.09204 0.10180 0.10825 0.11239 0.11869 0.13080 0.13441 0.13510 0.13698 0.14733 0.15004 0.17914 0.18593 0.18792 0.19031 0.19122 0.19528 0.19942 0.20748 0.22341 0.22561 0.24383 0.28230 0.29892 0.33530 0.33990 0.34147 0.34276 0.34402 0.34793 0.35000 0.35107 0.35973 0.36180 0.37031 0.37348 0.37809 0.38091 0.38441 0.41923 0.42967 0.43189 0.45843 0.46639 0.48147 0.49775 0.53488 0.54962 0.55579 0.56519 0.57687 0.73870 1.50493 R2 A1 A2 A28 A4 1 -0.51602 0.39281 -0.36432 -0.35002 0.25348 R10 R1 D12 R6 D11 Angle between quadratic step and forces= 86.24 degrees. 1 2 0.00009083 0.00000001 0.00000000 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 R26 R27 R28 R29 R30 R31 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 A43 A44 A45 A46 A47 A48 A49 A50 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.31815 3.18002 2.72646 2.06582 2.06392 2.54888 1.86648 1.82264 4.18608 3.22633 1.81744 1.81810 2.65523 2.66680 2.61598 2.04564 2.59902 2.04860 2.65391 2.04570 2.66018 2.04795 2.51734 2.69202 2.06817 2.05617 2.06860 2.70363 2.06969 2.05565 2.06799 1.64353 2.54549 2.09416 1.73000 1.93300 1.88691 1.93239 1.94945 2.01118 1.86482 2.15025 2.20382 2.17660 2.10036 1.86229 2.08935 2.10854 2.08522 2.10169 2.09052 2.09095 2.09710 2.11135 2.07418 2.09106 2.07842 2.11370 2.29442 2.09913 2.11447 2.06958 2.09209 2.17404 2.01705 2.08884 1.93495 1.84203 1.93431 1.91196 1.92631 1.91241 2.01909 1.92297 1.85238 1.92276 1.91916 1.92305 1.92242 3.10019 3.20634 -2.31571 -0.28487 1.93389 0.82552 2.85637 -1.20806 0.19782 -2.95726 -2.94314 0.18496 -1.63151 2.76607 0.54126 -0.48097 2.05896 3.00614 -0.73711 -1.37804 2.19173 3.11590 -0.01800 -0.01239 3.13690 -3.12344 0.05429 0.00469 -3.10077 0.00909 -3.12952 -3.14020 0.00438 -0.31429 2.83495 0.00616 -3.13218 3.11239 -0.02596 0.00182 -3.14113 3.14036 -0.00259 -0.00950 3.13334 3.12893 -0.01142 0.00402 -3.13888 1.06156 3.13032 -1.08389 1.05235 3.12939 -1.07298 -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 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 2.31813 3.18007 2.72646 2.06582 2.06392 2.54886 1.86648 1.82264 4.18604 3.22636 1.81743 1.81810 2.65523 2.66680 2.61598 2.04564 2.59902 2.04860 2.65392 2.04570 2.66018 2.04795 2.51734 2.69203 2.06817 2.05617 2.06860 2.70364 2.06969 2.05565 2.06798 1.64352 2.54551 2.09416 1.72998 1.93299 1.88691 1.93239 1.94946 2.01119 1.86481 2.15035 2.20372 2.17665 2.10040 1.86230 2.08933 2.10855 2.08522 2.10168 2.09052 2.09096 2.09710 2.11135 2.07418 2.09106 2.07842 2.11370 2.29447 2.09913 2.11448 2.06958 2.09209 2.17404 2.01705 2.08884 1.93494 1.84203 1.93431 1.91196 1.92631 1.91242 2.01909 1.92297 1.85238 1.92276 1.91917 1.92306 1.92242 3.10022 3.20634 -2.31572 -0.28489 1.93388 0.82551 2.85634 -1.20807 0.19781 -2.95728 -2.94314 0.18496 -1.63153 2.76606 0.54123 -0.48126 2.05887 3.00590 -0.73716 -1.37805 2.19172 3.11588 -0.01802 -0.01240 3.13688 -3.12343 0.05430 0.00470 -3.10075 0.00909 -3.12952 -3.14019 0.00439 -0.31430 2.83493 0.00617 -3.13218 3.11238 -0.02597 0.00183 -3.14113 3.14038 -0.00258 -0.00951 3.13333 3.12892 -0.01143 0.00405 -3.13886 1.06151 3.13027 -1.08393 1.05230 3.12935 -1.07303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000450 0.000091 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.327416e-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 R26 R27 R28 R29 R30 R31 1 1 1 3 3 3 6 6 6 7 9 9 12 12 13 13 14 14 15 15 17 17 19 22 23 23 23 27 28 28 28 2 3 12 4 5 27 7 8 16 9 10 11 13 14 15 16 17 18 19 20 19 21 22 23 24 25 26 28 29 30 31 1.2267 1.6828 1.4428 1.0932 1.0922 1.3488 0.9877 0.9645 2.2152 1.7073 0.9617 0.9621 1.4051 1.4112 1.3843 1.0825 1.3753 1.0841 1.4044 1.0825 1.4077 1.0837 1.3321 1.4246 1.0944 1.0881 1.0947 1.4307 1.0952 1.0878 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 3 1 1 1 4 4 5 7 7 8 7 7 10 1 1 13 12 12 15 12 12 17 13 13 19 6 14 14 19 15 15 17 19 22 22 22 24 24 25 3 27 27 27 29 29 30 1 1 1 3 3 3 3 3 3 6 6 6 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 19 19 19 22 23 23 23 23 23 23 27 28 28 28 28 28 28 3 12 12 4 5 27 5 27 27 8 16 16 10 11 11 13 14 14 15 16 16 17 18 18 19 20 20 13 19 21 21 17 22 22 23 24 25 26 25 26 26 28 29 30 31 30 31 31 94.1675 145.8459 119.9867 99.1215 110.7527 108.1119 110.7177 111.6954 115.2319 106.8462 123.2002 126.2693 124.7097 120.3416 106.7014 119.711 120.8104 119.4741 120.4178 119.7782 119.8025 120.1551 120.9713 118.8419 119.8089 119.0849 121.106 131.4608 120.2711 121.1505 118.5782 119.8681 124.5635 115.5683 119.682 110.8642 105.5405 110.8278 109.5473 110.3696 109.5732 115.6851 110.178 106.1334 110.1662 109.96 110.1828 110.1463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 6 7 9 27 -1 177.6278 -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 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 2 12 12 12 2 2 3 3 1 4 5 8 8 16 16 7 8 1 1 14 14 1 1 13 13 12 12 16 16 12 15 12 12 18 18 13 13 20 20 14 14 21 21 15 17 19 19 19 3 3 1 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 22 22 22 27 27 3 3 3 3 3 3 12 12 12 12 27 27 27 9 9 9 9 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 17 17 17 17 19 19 19 19 19 19 19 19 22 22 23 23 23 28 28 4 5 27 4 5 27 13 14 13 14 28 28 28 10 11 10 11 13 13 15 16 15 16 17 18 17 18 19 20 19 20 6 6 19 21 19 21 17 22 17 22 15 22 15 22 23 23 24 25 26 29 30 -132.6806 -16.3217 110.8038 47.2989 163.6578 -69.2167 11.3342 -169.4388 -168.6294 10.5976 -93.4784 158.484 31.0116 -27.5577 117.9699 172.2393 -42.2331 -78.9557 125.5768 178.5277 -1.0314 -0.7097 179.7312 -178.96 3.1103 0.2688 -177.6608 0.5205 -179.3081 -179.9204 0.2509 -18.0076 162.4305 0.3531 -179.4606 178.3265 -1.4872 0.1045 -179.9736 179.9296 -0.1485 -0.5443 179.527 179.2742 -0.6545 0.2302 -179.8449 60.8228 179.3544 -62.1022 60.2952 179.301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 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 -0.0176329086 0.000000 1.226712 0.000000 1.682793 2.153288 0.000000 2.147117 2.869899 1.093187 0.000000 2.308056 2.191482 1.092179 1.797963 0.000000 2.718757 2.046675 4.142049 4.723477 4.218206 0.000000 3.186341 2.441946 4.490102 5.230028 4.537687 0.987701 0.000000 3.280888 2.403135 4.521772 5.066298 4.389658 0.964499 1.567790 0.000000 4.367892 3.671094 5.430757 6.332966 5.461126 2.693211 1.707301 3.150498 0.000000 4.979872 4.142773 5.842941 6.809989 5.720342 3.351157 2.389517 3.607898 0.961746 0.000000 5.003472 4.451636 6.168066 7.032903 6.300566 3.277681 2.345215 3.799471 0.962099 1.543509 0.000000 1.442782 2.552587 2.709306 2.745745 3.583748 3.306893 3.819433 4.021459 4.976060 5.751426 5.391946 0.000000 2.462800 3.203933 3.997895 4.033909 4.735976 3.042077 3.625501 3.776812 4.874570 5.754777 5.117905 1.405087 0.000000 2.481709 3.701578 3.026639 2.773487 4.082499 4.700081 5.139247 5.418646 6.117256 6.874890 6.481424 1.411210 2.432499 0.000000 3.734241 4.575913 5.120732 4.995422 5.960736 4.298905 4.824958 5.022849 5.932357 6.859807 6.005891 2.420785 1.384316 2.800584 0.000000 2.676287 2.997123 4.339450 4.516980 4.873585 2.215180 2.877266 2.892258 4.271323 5.141559 4.522176 2.157983 1.082506 3.413926 2.139562 0.000000 3.737421 4.928206 4.395024 4.039311 5.447163 5.588828 6.036813 6.343848 6.979213 7.812753 7.193276 2.415174 2.793661 1.375340 2.433729 3.876147 0.000000 2.726342 3.900925 2.620369 2.314396 3.704486 5.271631 5.645873 5.943310 6.514784 7.176979 6.958173 2.177447 3.422032 1.084071 3.884232 4.320447 2.122554 0.000000 4.236457 5.294234 5.287279 5.002595 6.264489 5.435504 5.917247 6.189390 6.911324 7.819244 6.995327 2.793880 2.412783 2.413529 1.404391 3.394619 1.407707 3.389539 0.000000 4.593305 5.277639 6.079213 5.981045 6.850925 4.603837 5.116872 5.264723 6.200956 7.147077 6.157036 3.395605 2.131934 3.883064 1.082537 2.448573 3.422404 4.966743 2.171416 0.000000 4.625098 5.840817 5.006627 4.559600 6.082280 6.636969 7.054321 7.392043 7.915570 8.728080 8.115670 3.407014 3.877010 2.146640 3.405885 4.959505 1.083730 2.459110 2.148406 4.307729 0.000000 5.565508 6.624828 6.552223 6.199106 7.550712 6.666540 7.127706 7.414598 8.050944 8.978841 8.037034 4.123070 3.659813 3.587496 2.422718 4.553248 2.318370 4.440244 1.332121 2.724710 2.513534 0.000000 6.453678 7.387387 7.636231 7.330672 8.575477 7.053716 7.513510 7.758596 8.429621 9.385462 8.300747 5.039183 4.218383 4.795015 2.835444 4.877723 3.644721 5.736836 2.383971 2.554094 3.937738 1.424558 0.000000 6.449021 7.314302 7.686969 7.322064 8.553589 6.880858 7.448176 7.481783 8.529180 9.479315 8.451802 5.095516 4.147852 5.030464 2.824828 4.676747 4.017671 6.017870 2.711436 2.350571 4.439829 2.082712 1.094430 0.000000 7.430550 8.408463 8.521891 8.162045 9.493513 8.134946 8.580975 8.844643 9.449466 10.404975 9.290095 5.997935 5.269364 5.590748 3.893742 5.960983 4.326224 6.448758 3.241712 3.637056 4.374011 2.010931 1.088077 1.782850 0.000000 6.475797 7.313636 7.780394 7.625410 8.696858 6.765175 7.111635 7.513325 7.872017 8.832227 7.636684 5.113216 4.163053 5.043499 2.838646 4.692543 4.023990 6.020787 2.719549 2.367079 4.437646 2.082442 1.094658 1.797237 1.783321 0.000000 2.462174 3.009327 1.348808 2.025958 2.065935 4.861003 4.989720 5.391622 5.567781 5.952294 6.222891 3.168386 4.518232 3.106579 5.498710 4.994942 4.401196 2.430726 5.456795 6.508221 4.839100 6.646365 7.825257 8.059337 8.642066 7.909279 0.000000 3.268184 3.357037 2.353504 3.280570 2.526202 5.070510 4.943993 5.559411 5.129101 5.315479 5.815347 4.189120 5.398932 4.337413 6.465538 5.693574 5.597303 3.755486 6.556236 7.405601 6.054649 7.753648 8.867675 9.145583 9.709602 8.814853 1.430700 0.000000 3.018899 2.850099 2.650060 3.705847 2.747558 4.281958 4.013292 4.794365 4.054107 4.224424 4.751416 4.015252 5.031558 4.463963 6.172248 5.160166 5.706416 4.131873 6.466517 7.018900 6.310124 7.700361 8.689270 8.944514 9.589685 8.521072 2.080251 1.095235 0.000000 4.082820 4.314654 3.237408 4.029808 3.555411 5.898566 5.690328 6.471412 5.661000 5.844729 6.233192 4.759810 5.961734 4.669441 6.886460 6.358332 5.791006 4.001064 6.819303 7.842317 6.101638 7.920955 9.081111 9.477482 9.851621 9.003051 2.023644 1.087802 1.787807 0.000000 3.860619 3.743931 2.657945 3.526272 2.406943 5.560343 5.464150 5.888675 5.680071 5.724971 6.454311 4.957957 6.184027 5.151656 7.319592 6.402601 6.459522 4.507000 7.445149 8.255853 6.901549 8.664455 9.787652 10.000037 10.640753 9.779121 2.079415 1.094331 1.795589 1.789099 0.000000 0.7180023 0.3028184 0.2373894 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= 365 RedAO= T EigKep= 1.63D-06 NBF= 365 NBsUse= 364 1.00D-06 EigRej= 6.60D-07 NBFU= 364 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= 362 362 362 362 362 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -745.805404872961 -745.805404873 1 7.391255068426e+02 -3.711136704506e+03 1.232834134897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424857 IEndB= 424857 NGot= 2952790016 MDV= 2952515390 LenX= 2952515390 LenY= 2952381724 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2952789338 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.82D-14 1.04D-09 XBig12= 1.05D+02 7.21D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.82D-14 1.04D-09 XBig12= 1.49D+01 7.39D-01. 93 vectors produced by pass 2 Test12= 1.82D-14 1.04D-09 XBig12= 3.66D-01 7.74D-02. 93 vectors produced by pass 3 Test12= 1.82D-14 1.04D-09 XBig12= 4.63D-03 8.39D-03. 93 vectors produced by pass 4 Test12= 1.82D-14 1.04D-09 XBig12= 3.73D-05 7.46D-04. 93 vectors produced by pass 5 Test12= 1.82D-14 1.04D-09 XBig12= 2.11D-07 3.78D-05. 89 vectors produced by pass 6 Test12= 1.82D-14 1.04D-09 XBig12= 1.16D-09 2.13D-06. 36 vectors produced by pass 7 Test12= 1.82D-14 1.04D-09 XBig12= 7.75D-12 2.11D-07. 26 vectors produced by pass 8 Test12= 1.82D-14 1.04D-09 XBig12= 6.22D-13 8.12D-08. 24 vectors produced by pass 9 Test12= 1.82D-14 1.04D-09 XBig12= 1.95D-14 1.34D-08. 17 vectors produced by pass 10 Test12= 1.82D-14 1.04D-09 XBig12= 1.41D-15 3.59D-09. 16 vectors produced by pass 11 Test12= 1.82D-14 1.04D-09 XBig12= 3.05D-15 5.90D-09. 16 vectors produced by pass 12 Test12= 1.82D-14 1.04D-09 XBig12= 1.19D-14 1.01D-08. 14 vectors produced by pass 13 Test12= 1.82D-14 1.04D-09 XBig12= 9.04D-15 9.25D-09. 13 vectors produced by pass 14 Test12= 1.82D-14 1.04D-09 XBig12= 1.04D-14 8.28D-09. 8 vectors produced by pass 15 Test12= 1.82D-14 1.04D-09 XBig12= 6.32D-15 5.56D-09. 7 vectors produced by pass 16 Test12= 1.82D-14 1.04D-09 XBig12= 4.69D-15 5.22D-09. 7 vectors produced by pass 17 Test12= 1.82D-14 1.04D-09 XBig12= 7.32D-15 6.82D-09. 7 vectors produced by pass 18 Test12= 1.82D-14 1.04D-09 XBig12= 4.50D-15 4.77D-09. 7 vectors produced by pass 19 Test12= 1.82D-14 1.04D-09 XBig12= 4.26D-15 4.67D-09. 2 vectors produced by pass 20 Test12= 1.82D-14 1.04D-09 XBig12= 1.31D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 847 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.501 17.481 99.909 -10.190 5.618 167.258 201.064 21.789 114.215 2.726 9.737 190.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16044.700S 2024-12-29T14:36:47.000 -10.55232 -10.53607 -10.50200 -10.47728 -10.46419 -10.45473 -10.44796 -10.44783 -10.43065 -10.42631 -1.32861 -1.30104 -1.27899 -1.26519 -1.20709 -1.09626 -1.00599 -0.99235 -0.98119 -0.92801 -0.89288 -0.85309 -0.83317 -0.78451 -0.78249 -0.77606 -0.75079 -0.74289 -0.73771 -0.72981 -0.69967 -0.68192 -0.67430 -0.66880 -0.65468 -0.64075 -0.63548 -0.63435 -0.62138 -0.61167 -0.60906 -0.60788 -0.58579 -0.57166 -0.56891 -0.55704 -0.54756 -0.53174 -0.52718 -0.50203 -0.46530 -0.42697 -0.17601 -0.12407 -0.06856 -0.04804 -0.03060 -0.02232 -0.02140 -0.01298 -0.01014 -0.00094 0.00460 0.00576 0.01116 0.01455 0.01849 0.02288 0.02878 0.03761 0.04193 0.04423 0.04444 0.05078 0.06197 0.06834 0.07208 0.07817 0.08450 0.08527 0.09415 0.09934 0.10374 0.10686 0.11516 0.11950 0.12158 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3.42125 3.47107 3.47811 3.48342 3.53507 3.62965 3.81996 4.13445 4.18937 4.27630 4.28618 4.32288 4.34216 4.35973 4.45716 4.46840 4.49484 4.53307 4.56860 4.60021 4.67024 4.88130 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 26 27 28 29 30 31 C N C H H O H H O H H C C C C H C H C H H O C H H H O C H H H -1.037213 0.014047 -0.204707 0.229240 0.210154 -0.675964 0.486019 0.409839 -0.779298 0.401127 0.403830 1.560094 0.049827 -0.452298 0.182773 0.209682 -0.495675 0.187431 -0.187839 0.176433 0.197125 -0.318670 -0.152426 0.168165 0.192761 0.167221 -0.228544 -0.260837 0.171182 0.199812 0.176709 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 17 19 22 23 27 28 C N C O O C C C C C C O C O C -1.037213 0.014047 0.234688 0.219895 0.025659 1.560094 0.259509 -0.264867 0.359206 -0.298551 -0.187839 -0.318670 0.375721 -0.228544 0.286865 1.00000 2.30004920e+00 -4.20562172e-02 1.18786513e+00 2.09500522e+02 1.74808751e+01 9.99088699e+01 -1.01902515e+01 5.61777192e+00 1.67257870e+02 -192.5961 -11.2438 -0.0011 -0.0004 0.0001 3.3226 7.2257 16.6317 26.0109 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -192.5939 15.8198 25.8840 38.5063 68.2563 75.8584 98.9171 101.1590 127.2896 137.7574 155.8533 192.7992 211.4376 231.8428 241.4993 265.3566 288.9721 294.9390 300.7469 312.8801 323.9005 393.5857 424.4702 461.6500 482.8528 508.2912 524.3422 550.6831 609.2622 638.9307 649.8613 673.1713 732.2967 733.9380 838.9100 848.7252 866.7006 923.3488 951.4707 999.9690 1010.3556 1013.1764 1026.8816 1080.2453 1167.5172 1171.8972 1187.8144 1190.6206 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