Gaussian 09 GINC-KIMIK2137 EGARCIAP ts EM64L-G09RevD.01 9-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 30 (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) 201.11030319999998 1 1 AuxInfo=1/0/N:1;3;12;15;16;17;18;20;22;26;30;2;6;9;25;4;5;7;8;10;11;13;14;19;21;23;24;27;28;29/rA:30nC0N0C0H0H0O0H0H0O0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2536,.6232,-.2869;2.3062,.8261,.2661;2.2647,.6196,-1.6553;1.6664,1.343,-2.2193;3.2452,1.0796,-1.5197;1.7087,.8593,2.5697;2.3121,.2163,2.9939;1.9141,1.7156,2.9565;3.3274,-1.0255,3.7615;4.2867,-1.0123,3.8211;3.0121,-1.5319,4.5157;2.3532,-.7964,-2.1743;2.9783,-1.4071,-1.5202;1.3777,-1.2712,-2.2852;-.1689,.3908,-.3211;-.8234,.2069,.9086;-.873,.3564,-1.5342;-2.1939,-.0159,.9055;-.253,.2542,1.8301;-2.2415,.1361,-1.5136;-.3708,.4996,-2.4851;-2.8988,-.0526,-.2965;-2.7119,-.1608,1.8468;-2.7962,.1089,-2.4444;-4.3099,-.2841,-.2859;-4.7563,-.4454,1.0631;-4.4972,.4238,1.6308;-5.8184,-.5751,1.0742;-4.2874,-1.3054,1.4935;2.9439,-.7439,-3.3871; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22979.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 12 14 12 1 1 16 1 1 16 1 1 12 1 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 19 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 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 18.9984033 0 2 0 1 1 0 1 1 0 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 1 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 (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 1 1 1 3 3 3 6 6 6 7 9 9 12 12 12 15 15 16 16 17 17 18 18 20 20 22 25 26 26 26 2 3 15 4 5 12 7 8 19 9 10 11 13 14 30 16 17 18 19 20 21 22 23 22 24 25 26 27 28 29 1.2063 1.7013 1.4418 1.0951 1.0915 1.5108 0.9786 0.9618 2.1821 1.7782 0.9613 0.9616 1.0916 1.0907 1.35 1.4051 1.4031 1.3885 1.0848 1.3863 1.0848 1.394 1.0841 1.3961 1.0839 1.43 1.43 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 4 4 5 7 7 8 7 7 10 3 3 3 13 13 14 1 1 16 15 15 18 15 15 20 16 16 22 6 17 17 22 18 18 20 22 25 25 25 27 27 28 1 1 1 3 3 3 3 3 3 6 6 6 9 9 9 12 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 20 20 20 22 22 22 25 26 26 26 26 26 26 3 15 15 4 5 12 5 12 12 8 19 19 10 11 11 13 14 30 14 30 30 16 17 17 18 19 19 20 21 21 22 23 23 16 22 24 24 20 25 25 26 27 28 29 28 29 29 81.4037 154.022 124.5349 95.0587 115.6587 108.2497 106.0419 118.3076 112.6457 106.2031 121.2668 125.1118 125.9386 121.2746 106.6117 110.6111 112.988 107.329 109.2443 108.0366 108.4773 117.3815 121.3045 121.3133 118.611 119.5276 121.857 119.1075 121.488 119.4045 120.3469 119.423 120.2301 140.5947 119.9478 119.7659 120.2862 120.6728 119.7921 119.5351 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 6 6 7 7 9 9 12 12 -1 -2 179.4379 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.6349 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 D54 D55 D56 2 2 2 15 15 15 2 2 3 3 1 1 1 4 4 4 5 5 5 8 8 19 19 7 8 1 1 17 17 1 1 16 16 15 15 19 19 15 18 15 15 21 21 16 16 23 23 17 17 24 24 18 20 22 22 22 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 25 25 25 3 3 3 3 3 3 15 15 15 15 12 12 12 12 12 12 12 12 12 9 9 9 9 19 19 16 16 16 16 17 17 17 17 18 18 18 18 19 19 20 20 20 20 22 22 22 22 22 22 22 22 25 25 26 26 26 4 5 12 4 5 12 16 17 16 17 13 14 30 13 14 30 13 14 30 10 11 10 11 16 16 18 19 18 19 20 21 20 21 22 23 22 23 6 6 22 24 22 24 20 25 20 25 18 25 18 25 26 26 27 28 29 -128.6359 -18.1306 109.3275 52.9232 163.4285 -69.1135 -6.7962 172.8881 169.6827 -10.6329 -73.6158 49.2084 168.7466 179.9411 -57.2347 62.3036 55.5524 178.3766 -62.0851 -54.788 94.6529 154.4903 -56.0689 -118.9726 95.335 179.865 0.6078 0.1807 -179.0765 -179.6794 0.2325 -0.0075 179.9044 -0.1097 179.9145 179.1293 -0.8465 12.5012 -166.731 -0.2365 179.913 179.8498 -0.0007 -0.1327 179.9454 179.8428 -0.0791 0.3094 -179.7685 -179.8409 0.0813 0.0 -179.9228 57.4977 177.4977 -62.5023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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-06 145 180 0.10000e-02 0.10000e-05 F 30 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= 360 RedAO= T EigKep= 1.36D-06 NBF= 360 NBsUse= 359 1.00D-06 EigRej= 5.52D-07 NBFU= 359 Berny optimization. saddle point Step number 35 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03480 0.00084 0.00109 0.00205 0.00320 0.00450 0.00659 0.00680 0.01004 0.01019 0.01088 0.01192 0.01227 0.01316 0.01360 0.01596 0.01857 0.01952 0.02039 0.02134 0.02162 0.02339 0.02608 0.02895 0.03223 0.03553 0.05076 0.05247 0.06116 0.06229 0.06585 0.07371 0.08056 0.09230 0.09359 0.09435 0.10184 0.10630 0.11293 0.12084 0.12562 0.13364 0.14238 0.14547 0.16527 0.17097 0.17512 0.18010 0.18854 0.18915 0.19505 0.20664 0.21494 0.24171 0.24747 0.29137 0.31945 0.32973 0.34486 0.34621 0.34835 0.35074 0.35408 0.35841 0.36963 0.37370 0.37408 0.37817 0.39039 0.39684 0.40113 0.42044 0.42925 0.47121 0.47333 0.47682 0.49894 0.52053 0.55714 0.56083 0.56697 0.64633 0.86916 1.12255 1.838542513e-10 0.00000000e+00 Linear search 1 2 0.00024246 0.00000008 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 R24 R25 R26 R27 R28 R29 R30 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 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 D54 D55 D56 2.28878 3.19451 2.69115 2.07044 2.06435 2.88159 1.84750 1.81705 4.11783 3.37679 1.81651 1.81689 2.06513 2.06441 2.60369 2.66132 2.66903 2.61171 2.05157 2.59347 2.05104 2.65775 2.04545 2.66822 2.04765 2.50709 2.69835 2.06748 2.05551 2.06736 1.36652 2.73131 2.18471 1.67132 2.08011 1.88701 1.84766 2.03685 1.93433 1.85059 2.15490 2.15055 2.18710 2.12903 1.86016 1.92805 1.96721 1.84072 1.92255 1.90837 1.89434 2.05352 2.13019 2.09946 2.09109 2.08065 2.11140 2.08985 2.11847 2.07486 2.09194 2.07820 2.11304 2.46767 2.09716 2.11697 2.06905 2.09687 2.17399 2.01232 2.09377 1.93171 1.83931 1.93113 1.91430 1.93096 1.91432 3.11980 3.18249 -2.29688 -0.34601 1.88241 0.87002 2.82089 -1.23388 -0.08765 3.04788 2.99180 -0.15585 -1.29257 0.86649 2.93045 3.13313 -0.99099 1.07296 1.01697 -3.10715 -1.04320 -1.00256 1.60976 2.64663 -1.02423 -2.02901 1.70683 3.13548 0.00465 -0.00016 -3.13100 -3.13383 0.00640 0.00155 -3.14140 -0.00023 -3.13932 3.13041 -0.00867 0.19754 -2.93317 -0.00251 3.13905 3.14040 -0.00122 -0.00074 3.14048 3.13830 -0.00367 0.00213 -3.13912 -3.13943 0.00250 -0.00334 3.13789 1.08146 -3.13345 -1.06544 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00017 0.00006 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00007 -0.00007 -0.00008 -0.00008 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00022 -0.00038 -0.00004 -0.00020 -0.00067 -0.00042 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00039 0.00037 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00018 -0.00018 -0.00018 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00017 0.00006 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00007 -0.00007 -0.00008 -0.00008 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00022 -0.00038 -0.00004 -0.00020 -0.00067 -0.00042 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00039 0.00037 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00018 -0.00018 -0.00018 2.28878 3.19452 2.69115 2.07044 2.06435 2.88159 1.84750 1.81704 4.11783 3.37680 1.81651 1.81689 2.06514 2.06441 2.60369 2.66131 2.66903 2.61171 2.05157 2.59347 2.05105 2.65776 2.04545 2.66822 2.04765 2.50710 2.69835 2.06748 2.05551 2.06736 1.36650 2.73132 2.18472 1.67132 2.08011 1.88700 1.84765 2.03686 1.93433 1.85059 2.15473 2.15061 2.18704 2.12903 1.86015 1.92804 1.96721 1.84072 1.92255 1.90837 1.89434 2.05352 2.13019 2.09946 2.09109 2.08064 2.11140 2.08985 2.11847 2.07487 2.09194 2.07820 2.11304 2.46762 2.09716 2.11697 2.06905 2.09687 2.17400 2.01232 2.09378 1.93172 1.83931 1.93112 1.91430 1.93095 1.91433 3.11980 3.18249 -2.29686 -0.34600 1.88242 0.87004 2.82090 -1.23387 -0.08772 3.04782 2.99172 -0.15594 -1.29255 0.86651 2.93046 3.13315 -0.99097 1.07298 1.01699 -3.10713 -1.04318 -1.00279 1.60938 2.64659 -1.02443 -2.02968 1.70640 3.13547 0.00462 -0.00017 -3.13103 -3.13382 0.00642 0.00156 -3.14139 -0.00023 -3.13933 3.13043 -0.00867 0.19793 -2.93280 -0.00251 3.13905 3.14040 -0.00122 -0.00073 3.14048 3.13832 -0.00365 0.00212 -3.13912 -3.13944 0.00250 -0.00335 3.13788 1.08127 -3.13362 -1.06562 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001147 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.541169e-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 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 3 3 6 6 6 7 9 9 12 12 12 15 15 16 16 17 17 18 18 20 20 22 25 26 26 26 2 3 15 4 5 12 7 8 19 9 10 11 13 14 30 16 17 18 19 20 21 22 23 22 24 25 26 27 28 29 1.2112 1.6905 1.4241 1.0956 1.0924 1.5249 0.9777 0.9615 2.1791 1.7869 0.9613 0.9615 1.0928 1.0924 1.3778 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 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 4 4 5 7 7 8 7 7 10 3 3 3 13 13 14 1 1 16 15 15 18 15 15 20 16 16 22 6 17 17 22 18 18 20 22 25 25 25 27 27 28 1 1 1 3 3 3 3 3 3 6 6 6 9 9 9 12 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 20 20 20 22 22 22 25 26 26 26 26 26 26 3 15 15 4 5 12 5 12 12 8 19 19 10 11 11 13 14 30 14 30 30 16 17 17 18 19 19 20 21 21 22 23 23 16 22 24 24 20 25 25 26 27 28 29 28 29 29 78.2957 156.4926 125.1748 95.7597 119.1815 108.1175 105.8629 116.703 110.8288 106.031 123.4669 123.2174 125.3117 121.9843 106.5791 110.4689 112.7128 105.4655 110.1541 109.3414 108.5374 117.6579 122.051 120.2902 119.8105 119.2123 120.9742 119.7394 121.3796 118.8809 119.8595 119.0721 121.0683 141.3868 120.1586 121.2933 118.5481 120.1416 124.5607 115.2977 119.9642 110.6789 105.3846 110.6454 109.6814 110.6356 109.6826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 6 7 9 12 -1 178.7511 -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 D53 D54 D55 2 2 2 15 15 15 2 2 3 3 1 1 1 4 4 4 5 5 5 8 8 19 19 7 8 1 1 17 17 1 1 16 16 15 15 19 19 15 18 15 15 21 21 16 16 23 23 17 17 24 24 18 20 22 22 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 25 25 3 3 3 3 3 3 15 15 15 15 12 12 12 12 12 12 12 12 12 9 9 9 9 19 19 16 16 16 16 17 17 17 17 18 18 18 18 19 19 20 20 20 20 22 22 22 22 22 22 22 22 25 25 26 26 4 5 12 4 5 12 16 17 16 17 13 14 30 13 14 30 13 14 30 10 11 10 11 16 16 18 19 18 19 20 21 20 21 22 23 22 23 6 6 22 24 22 24 20 25 20 25 18 25 18 25 26 26 27 28 -131.6013 -19.8247 107.8541 49.8483 161.6249 -70.6963 -5.022 174.6309 171.4173 -8.9297 -74.0589 49.6464 167.9021 179.515 -56.7797 61.4761 58.268 -178.0267 -59.771 -57.4426 92.2327 151.6406 -58.6841 -116.2537 97.794 179.65 0.2664 -0.0093 -179.3929 -179.5553 0.3669 0.0887 -179.9891 -0.013 -179.8696 179.3595 -0.497 11.3181 -168.0581 -0.144 179.8545 179.9319 -0.0696 -0.0422 179.9364 179.8115 -0.21 0.1222 -179.8583 -179.8763 0.1432 -0.1916 179.7878 61.9629 -179.5332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0171510574 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 0 201.11030319999998 AuxInfo=1/0/N:1;3;12;15;16;17;18;20;22;26;30;2;6;9;25;4;5;7;8;10;11;13;14;19;21;23;24;27;28;29/rA:30nC0N0C0H0H0O0H0H0O0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2536,.6232,-.2869;2.3063,.8261,.2661;2.2647,.6196,-1.6553;1.6664,1.343,-2.2193;3.2452,1.0796,-1.5197;1.7087,.8593,2.5697;2.3121,.2163,2.9939;1.9141,1.7156,2.9565;3.3274,-1.0255,3.7615;4.2867,-1.0123,3.821;3.0121,-1.5319,4.5157;2.3532,-.7964,-2.1743;2.9783,-1.4071,-1.5202;1.3777,-1.2712,-2.2852;-.1689,.3908,-.3211;-.8234,.207,.9086;-.873,.3564,-1.5342;-2.1939,-.0159,.9056;-.253,.2542,1.8301;-2.2415,.1361,-1.5136;-.3708,.4996,-2.4851;-2.8988,-.0526,-.2965;-2.7119,-.1608,1.8468;-2.7962,.1089,-2.4445;-4.3099,-.2841,-.2859;-4.7563,-.4454,1.0631;-4.4972,.4238,1.6308;-5.8184,-.5751,1.0742;-4.2874,-1.3054,1.4935;2.9439,-.7439,-3.3871; 0.000000 1.206261 0.000000 1.701349 1.932910 0.000000 2.102950 2.617976 1.095099 0.000000 2.386264 2.033450 1.091522 1.746796 0.000000 2.902250 2.380008 4.268097 4.813498 4.373995 0.000000 3.471317 2.795134 4.666896 5.372509 4.689181 0.978561 0.000000 3.485574 2.860592 4.753138 5.195063 4.712965 0.961776 1.551722 0.000000 4.838274 4.085208 5.759990 6.643682 5.685883 2.755558 1.778191 3.187335 0.000000 5.361908 4.465337 6.061500 6.992754 5.829576 3.422679 2.468288 3.717254 0.961264 0.000000 5.549988 4.910939 6.577899 7.445530 6.580281 3.347204 2.421132 3.766034 0.961567 1.541796 0.000000 2.605150 2.930954 1.510755 2.247375 2.177993 5.065793 5.266674 5.729582 6.019608 6.303118 6.762517 0.000000 2.935565 2.937591 2.152901 3.126105 2.500972 4.845096 4.843120 5.560914 5.306933 5.513271 6.037254 1.091581 0.000000 2.756349 3.430788 2.181486 2.630928 3.098425 5.312119 5.563713 6.056741 6.358042 6.768745 6.999422 1.090651 1.779286 0.000000 1.441775 2.580825 2.784692 2.806774 3.683323 3.478746 4.144319 4.103241 5.558595 6.243291 6.100061 3.347395 3.817723 3.001974 0.000000 2.432397 3.254349 4.034825 4.156126 4.817814 3.097819 3.765645 3.736822 5.185274 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8.337053 7.764305 5.627024 6.154044 4.871140 2.765800 2.413894 2.408986 1.393999 3.408333 1.396095 3.389040 0.000000 4.570898 5.353006 6.135148 6.161529 6.954062 4.594084 5.167117 5.113977 6.394296 7.321438 6.462784 6.498393 6.728153 5.918686 3.386919 2.140571 3.883361 1.084100 2.493741 3.406147 4.968109 2.154121 0.000000 4.617431 5.822105 5.147465 4.635637 6.188408 6.782266 7.462061 7.344300 8.792001 9.522667 9.212635 5.235420 6.041335 4.399019 3.389815 3.891585 2.142104 3.406014 4.976026 1.083907 2.457017 2.156443 4.300504 0.000000 5.637019 6.731320 6.776205 6.488619 7.775695 6.759097 7.406631 7.297252 8.675174 9.555007 8.844412 6.944498 7.476783 6.108998 4.195798 3.717998 3.712285 2.443156 4.607094 2.441776 4.578993 1.430000 2.667732 2.665536 0.000000 6.251707 7.220228 7.603811 7.431277 8.545194 6.765279 7.357215 7.262880 8.541913 9.471221 8.570285 7.819838 8.211116 7.036948 4.864131 3.989648 4.740161 2.602966 4.621408 3.647168 5.719709 2.335180 2.207867 4.056073 1.430000 0.000000 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1.69397 1.72849 1.75433 1.76155 1.77107 1.77401 1.78784 1.81760 1.82064 1.84113 1.85220 1.86981 1.88333 1.89210 1.89944 1.90920 1.92232 1.94412 1.95052 1.95353 1.97125 1.98069 1.99189 2.01310 2.01966 2.03150 2.04071 2.06496 2.07273 2.08961 2.09502 2.13361 2.15952 2.18404 2.18897 2.19579 2.20171 2.21781 2.22219 2.23224 2.25214 2.25986 2.28483 2.30231 2.32717 2.34711 2.35720 2.37248 2.41057 2.42088 2.45264 2.47286 2.48520 2.49714 2.51360 2.53017 2.54267 2.54549 2.55660 2.57174 2.57326 2.58185 2.59320 2.59429 2.60865 2.61599 2.62629 2.62836 2.67131 2.67532 2.69291 2.70337 2.71491 2.75718 2.79232 2.79478 2.82982 2.83824 2.85887 2.87866 2.88605 2.89711 2.98860 2.99752 3.01986 3.03387 3.04132 3.11909 3.14785 3.17375 3.23404 3.25534 3.28945 3.30438 3.31181 3.33989 3.35433 3.40524 3.43210 3.44755 3.45970 3.48777 3.50980 3.52241 3.63604 3.79726 4.12562 4.16022 4.25012 4.27031 4.29823 4.33426 4.38149 4.45141 4.45545 4.47340 4.58973 4.60377 4.64282 4.86471 5.52467 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 C N C H H O H H O H H C H H C C C C H C H C H H O C H H H F -1.129935 0.060460 -0.426311 0.244504 0.283864 -0.788169 0.460432 0.393071 -0.780426 0.398564 0.397694 0.083131 0.193222 0.180197 1.453275 0.324459 -0.265054 0.147135 0.240271 -0.446196 0.171107 -0.369232 0.180385 0.209635 -0.309695 -0.167852 0.156635 0.196052 0.163544 -0.254768 1.00000 3.9557 0.4038 4.1427 5.7421 -41.4190 -80.3108 -50.5077 0.9335 10.6406 -8.4002 15.9935 -22.8983 6.9048 0.9335 10.6406 -8.4002 60.6481 -5.0569 144.8800 35.2822 -24.8991 128.9944 82.2434 -21.6414 20.6294 -22.2944 -2839.6872 -275.8873 -1329.3960 -34.1102 174.8951 -11.0828 11.3997 543.9942 -188.6214 -624.0087 -530.0823 -256.5606 -134.1532 47.0145 -90.5022 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 0 201.11030319999998 AuxInfo=1/0/N:1;3;12;15;16;17;18;20;22;26;30;2;6;9;25;4;5;7;8;10;11;13;14;19;21;23;24;27;28;29/rA:30nC0N0C0H0H0O0H0H0O0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2623,.6061,-.2665;2.352,.7998,.2255;2.2576,.6212,-1.6328;1.635,1.3097,-2.2148;3.2423,1.09,-1.5693;1.7701,.8361,2.6012;2.3954,.2036,3.0072;1.9623,1.6908,2.9974;3.4917,-1.0124,3.7232;4.4519,-.9682,3.7148;3.2474,-1.5237,4.4999;2.37,-.8077,-2.1534;3.0184,-1.4011,-1.504;1.3982,-1.2948,-2.2617;-.1439,.3818,-.2784;-.7906,.2194,.9621;-.8842,.3279,-1.48;-2.1555,.0066,1.0028;-.2061,.2739,1.8754;-2.2397,.118,-1.4357;-.404,.4505,-2.4456;-2.8919,-.0464,-.1943;-2.6406,-.1145,1.9628;-2.8324,.0745,-2.3418;-4.2016,-.2463,-.264;-4.9597,-.4296,.9321;-4.9025,.4603,1.5659;-5.9856,-.5799,.6033;-4.614,-1.3134,1.4763;2.9475,-.7003,-3.3997; 0.000000 1.211170 0.000000 1.690461 1.869199 0.000000 2.104710 2.593986 1.095628 0.000000 2.419051 2.024377 1.092407 1.745866 0.000000 2.921382 2.446236 4.267387 4.841118 4.430030 0.000000 3.487563 2.845280 4.660802 5.391753 4.737921 0.977655 0.000000 3.509959 2.937621 4.761345 5.236378 4.780667 0.961539 1.549056 0.000000 4.848400 4.100860 5.733902 6.640667 5.700260 2.763936 1.786919 3.189559 0.000000 5.338730 4.439666 5.994745 6.948579 5.798362 3.418634 2.470389 3.712555 0.961256 0.000000 5.585237 4.946843 6.571883 7.464213 6.608098 3.369836 2.436705 3.773892 0.961457 1.541375 0.000000 2.605008 2.871107 1.524870 2.242127 2.168689 5.066338 5.258811 5.739306 5.986129 6.228556 6.748935 0.000000 2.940075 2.877369 2.164481 3.125268 2.502051 4.838975 4.828479 5.562221 5.262903 5.429331 6.009463 1.092822 0.000000 2.759104 3.388666 2.192041 2.615634 3.093104 5.322276 5.567853 6.073756 6.346718 6.719340 7.013596 1.092439 1.791745 0.000000 1.424093 2.580373 2.767553 2.788451 3.692513 3.487421 4.156346 4.108619 5.583364 6.236124 6.161480 3.354162 3.831592 3.020372 0.000000 2.423489 3.279500 4.023241 4.143066 4.840448 3.102243 3.785876 3.726338 5.241961 6.039072 5.644382 4.555259 4.818260 4.180481 1.408307 0.000000 2.481461 3.688415 3.159206 2.801857 4.197224 4.894921 5.559377 5.477932 6.929506 7.559068 7.500519 3.511821 4.268513 2.907496 1.412389 2.446359 0.000000 3.694875 4.642315 5.176873 5.139964 6.076663 4.318979 4.976672 4.875585 6.350563 7.208515 6.615350 5.577183 5.919020 4.997954 2.414252 1.382056 2.807828 0.000000 2.618085 3.089141 4.300941 4.603519 4.942028 2.179060 2.837908 2.822852 4.329252 5.159731 4.695306 4.902784 4.962178 4.706400 2.157389 1.085645 3.423697 2.152462 0.000000 3.724219 4.930363 4.529737 4.128066 5.569128 5.735118 6.421194 6.307425 7.793684 8.513840 8.248368 4.756253 5.473610 3.989123 2.408612 2.803606 1.372403 2.442535 3.888917 0.000000 2.747628 3.853858 2.788224 2.224661 3.804233 5.508725 6.134428 6.063375 7.441142 7.971373 8.091375 3.060019 4.003502 2.515552 2.183874 3.437388 1.085366 3.893141 4.329171 2.121414 0.000000 4.205783 5.328300 5.388223 5.139541 6.388316 5.507084 6.186072 6.063662 7.551788 8.370262 7.868176 5.666171 6.203384 4.923191 2.782398 2.413214 2.413336 1.406423 3.405826 1.411962 3.391951 0.000000 4.552106 5.364707 6.120634 6.145052 6.966700 4.556894 5.152935 5.051307 6.442781 7.355325 6.564333 6.521471 6.760010 5.962499 3.391529 2.129665 3.890222 1.082407 2.466797 3.430018 4.975544 2.172751 0.000000 4.621317 5.830547 5.168225 4.636835 6.207271 6.796833 7.480571 7.355894 8.829481 9.530505 9.291241 5.280094 6.091922 4.447457 3.402957 3.886676 2.145338 3.413088 4.972145 1.083572 2.459576 2.151765 4.313050 0.000000 5.530017 6.654590 6.659441 6.347706 7.674712 6.711355 7.377218 7.237579 8.698889 9.551654 8.933829 6.860849 7.416151 6.037234 4.106010 3.654516 3.579621 2.419734 4.561963 2.314026 4.434761 1.326696 2.722648 2.508976 0.000000 6.420522 7.447950 7.731312 7.511259 8.708573 7.048303 7.668415 7.528324 8.919406 9.829112 9.015688 7.961674 8.398118 7.167445 5.031434 4.219490 4.796045 2.838806 4.897096 3.647586 5.739195 2.385661 2.557370 3.936741 1.427906 0.000000 6.433066 7.385125 7.843838 7.599686 8.750101 6.762917 7.443285 7.119587 8.791185 9.703743 8.886233 8.266258 8.696549 7.578292 5.104094 4.163045 5.044049 2.840597 4.710282 4.027119 6.027405 2.719874 2.367348 4.438992 2.083079 1.094062 0.000000 7.395662 8.459444 8.625210 8.341871 9.626173 8.133141 8.754076 8.605621 9.986982 10.898319 10.065906 8.801602 9.283711 7.952398 5.985601 5.268433 5.584704 3.895285 5.979123 4.321632 6.443016 3.239105 3.640634 4.364009 2.011512 1.087730 1.783737 0.000000 6.422855 7.386170 7.786439 7.717217 8.762054 6.829549 7.333249 7.388281 8.416712 9.344521 8.425413 7.887134 8.194076 7.079525 5.092550 4.151233 5.034404 2.830344 4.701958 4.020723 6.018078 2.713241 2.359782 4.436017 2.082620 1.093998 1.799287 1.783698 0.000000 3.789917 3.968219 2.311730 2.677024 2.577265 6.305355 6.493887 6.900106 7.150442 7.276711 7.948035 1.377816 2.022376 2.012179 4.524441 5.817595 4.407303 6.776623 6.222628 5.606647 3.669777 6.693370 7.767015 5.926832 7.819773 9.020102 9.360968 9.789782 9.018198 0.000000 0.5604613 0.2985284 0.2084132 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= 357 357 357 357 357 MxSgAt= 30 MxSgA2= 30. 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= 360 RedAO= T EigKep= 1.39D-06 NBF= 360 NBsUse= 359 1.00D-06 EigRej= 6.47D-07 NBFU= 359 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= 356 356 357 357 357 MxSgAt= 30 MxSgA2= 30. 1 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2952789353 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= 93 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.85D-14 1.08D-09 XBig12= 2.35D-01 1.23D-01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.85D-14 1.08D-09 XBig12= 2.29D-02 3.74D-02. 87 vectors produced by pass 2 Test12= 1.85D-14 1.08D-09 XBig12= 1.08D-03 6.90D-03. 87 vectors produced by pass 3 Test12= 1.85D-14 1.08D-09 XBig12= 1.05D-05 4.99D-04. 87 vectors produced by pass 4 Test12= 1.85D-14 1.08D-09 XBig12= 7.43D-08 2.69D-05. 87 vectors produced by pass 5 Test12= 1.85D-14 1.08D-09 XBig12= 5.20D-10 2.34D-06. 86 vectors produced by pass 6 Test12= 1.85D-14 1.08D-09 XBig12= 8.35D-12 2.40D-07. 64 vectors produced by pass 7 Test12= 1.85D-14 1.08D-09 XBig12= 2.83D-13 4.75D-08. 28 vectors produced by pass 8 Test12= 1.85D-14 1.08D-09 XBig12= 1.39D-14 9.43D-09. 3 vectors produced by pass 9 Test12= 1.85D-14 1.08D-09 XBig12= 1.81D-15 8.32D-09. 3 vectors produced by pass 10 Test12= 1.85D-14 1.08D-09 XBig12= 3.11D-16 1.96D-09. 3 vectors produced by pass 11 Test12= 1.85D-14 1.08D-09 XBig12= 8.10D-16 2.63D-09. 3 vectors produced by pass 12 Test12= 1.85D-14 1.08D-09 XBig12= 7.30D-16 2.67D-09. 3 vectors produced by pass 13 Test12= 1.85D-14 1.08D-09 XBig12= 1.30D-15 3.25D-09. 3 vectors produced by pass 14 Test12= 1.85D-14 1.08D-09 XBig12= 6.20D-16 2.31D-09. 3 vectors produced by pass 15 Test12= 1.85D-14 1.08D-09 XBig12= 9.32D-16 2.25D-09. 3 vectors produced by pass 16 Test12= 1.85D-14 1.08D-09 XBig12= 1.30D-15 3.65D-09. 3 vectors produced by pass 17 Test12= 1.85D-14 1.08D-09 XBig12= 3.10D-16 1.37D-09. 3 vectors produced by pass 18 Test12= 1.85D-14 1.08D-09 XBig12= 6.68D-16 2.54D-09. 3 vectors produced by pass 19 Test12= 1.85D-14 1.08D-09 XBig12= 1.80D-15 3.15D-09. 3 vectors produced by pass 20 Test12= 1.85D-14 1.08D-09 XBig12= 5.82D-16 1.99D-09. 3 vectors produced by pass 21 Test12= 1.85D-14 1.08D-09 XBig12= 1.14D-15 2.55D-09. 3 vectors produced by pass 22 Test12= 1.85D-14 1.08D-09 XBig12= 1.33D-15 3.12D-09. 3 vectors produced by pass 23 Test12= 1.85D-14 1.08D-09 XBig12= 1.03D-15 3.30D-09. 3 vectors produced by pass 24 Test12= 1.85D-14 1.08D-09 XBig12= 9.70D-16 2.26D-09. 3 vectors produced by pass 25 Test12= 1.85D-14 1.08D-09 XBig12= 3.72D-16 1.54D-09. 3 vectors produced by pass 26 Test12= 1.85D-14 1.08D-09 XBig12= 6.30D-16 2.11D-09. 3 vectors produced by pass 27 Test12= 1.85D-14 1.08D-09 XBig12= 1.35D-15 3.32D-09. 3 vectors produced by pass 28 Test12= 1.85D-14 1.08D-09 XBig12= 6.30D-16 1.87D-09. 3 vectors produced by pass 29 Test12= 1.85D-14 1.08D-09 XBig12= 6.35D-16 1.98D-09. 3 vectors produced by pass 30 Test12= 1.85D-14 1.08D-09 XBig12= 9.62D-16 2.08D-09. 3 vectors produced by pass 31 Test12= 1.85D-14 1.08D-09 XBig12= 8.38D-16 2.51D-09. 3 vectors produced by pass 32 Test12= 1.85D-14 1.08D-09 XBig12= 5.67D-16 1.86D-09. 3 vectors produced by pass 33 Test12= 1.85D-14 1.08D-09 XBig12= 4.55D-16 1.61D-09. 3 vectors produced by pass 34 Test12= 1.85D-14 1.08D-09 XBig12= 6.53D-16 2.18D-09. 3 vectors produced by pass 35 Test12= 1.85D-14 1.08D-09 XBig12= 7.59D-16 2.15D-09. 3 vectors produced by pass 36 Test12= 1.85D-14 1.08D-09 XBig12= 1.08D-15 2.58D-09. 3 vectors produced by pass 37 Test12= 1.85D-14 1.08D-09 XBig12= 1.29D-15 2.96D-09. 2 vectors produced by pass 38 Test12= 1.85D-14 1.08D-09 XBig12= 5.55D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 789 with 93 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 201.137 15.901 102.353 1.664 -0.213 171.430 1.55627266e+00 1.58864142e-01 1.62984805e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 6 7 6 1 1 8 1 1 8 1 1 6 1 1 6 6 6 6 1 6 1 6 1 1 8 6 1 1 1 9 -0.010655029 -0.004169521 -0.008153193 0.009332696 0.000379673 0.003835965 -0.005461780 0.012703766 0.010446306 0.000436970 -0.001553646 -0.002618013 0.001750805 -0.001353490 -0.001743716 -0.000419424 -0.000000650 -0.001163893 0.000423915 -0.000298188 0.000123971 0.000104573 0.000219999 -0.000054599 -0.000277497 0.000147927 -0.000093038 0.000061651 0.000008280 -0.000059192 0.000117568 -0.000030910 0.000034790 -0.005021297 -0.012632006 0.013924921 -0.000512633 0.000100303 0.004003301 -0.002598155 0.000453170 0.000875109 0.010256427 0.001722755 0.002607235 -0.005163142 -0.000412181 -0.003661518 -0.009648659 -0.001795576 0.001656425 0.013553960 0.001206229 0.008269133 -0.000737994 -0.000216213 0.000426629 0.001835012 0.000753895 -0.009790802 -0.001265325 -0.000135675 -0.000403951 -0.054114063 -0.009094574 0.003211388 0.010251435 0.001529377 -0.002497148 -0.001739772 -0.000290052 0.001036840 0.062176293 0.010416056 0.003437807 -0.008108409 0.000007026 -0.015103611 -0.002730980 0.013857332 0.009825359 -0.013158302 -0.001264944 -0.006760087 0.002811002 -0.015381041 0.007895215 0.008500154 0.005122880 -0.019507634 0.062176293 0.010725644 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -769.819846389306 -769.819847488112 -0.000001098806 -769.819847535302 -0.000000047190 -769.819847539142 -0.000000003840 -769.819847541656 -0.000000002514 -769.819847541777 -0.000000000121 -769.819847541770 0.000000000007 -769.819847541777 -0.000000000007 -769.819847541749 0.000000000028 -769.819847542 9 7.630708197916e+02 -3.716858700337e+03 1.217028096353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 413890 IEndB= 413890 NGot= 2952790016 MDV= 2952522727 LenX= 2952522727 LenY= 2952392686 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) PT56360.100S 2024-12-10T00:37:45.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 15 16 17 18 20 22 25 26 30 C N C O O C C C C C C C O C F -1.129935 0.060460 0.102057 0.065334 0.015832 0.456551 1.453275 0.564730 -0.093947 0.327519 -0.236561 -0.369232 -0.309695 0.348379 -0.254768 1.00000 -10.57580 -10.54235 -10.53529 -10.52174 -10.48783 -10.47294 -10.46660 -10.46590 -10.44687 -10.44591 -1.44642 -1.31832 -1.26654 -1.25136 -1.22627 -1.11865 -1.03595 -1.02516 -1.00506 -0.94762 -0.90301 -0.87313 -0.85399 -0.80360 -0.76440 -0.75729 -0.75299 -0.74975 -0.74164 -0.73124 -0.71814 -0.70310 -0.68979 -0.68802 -0.67527 -0.66303 -0.64803 -0.64635 -0.62778 -0.62511 -0.62361 -0.60682 -0.59269 -0.58373 -0.57630 -0.57473 -0.54800 -0.54260 -0.53535 -0.51595 -0.48463 -0.44506 -0.16220 -0.14368 -0.08601 -0.05022 -0.04528 -0.02980 -0.02724 -0.02610 -0.01862 -0.01341 -0.00226 -0.00177 0.00856 0.01070 0.01730 0.02084 0.02678 0.03060 0.03314 0.04302 0.04509 0.05089 0.05970 0.06452 0.06973 0.07419 0.07751 0.08405 0.08764 0.09155 0.09615 0.10302 0.10640 0.10936 0.11477 0.11687 0.12056 0.12243 0.13108 0.13286 0.14420 0.14689 0.15036 0.15575 0.16078 0.16888 0.16982 0.17272 0.17648 0.18263 0.18606 0.19237 0.19680 0.20059 0.20676 0.21010 0.21570 0.21918 0.22241 0.22814 0.23137 0.23345 0.23903 0.24322 0.24830 0.25385 0.26115 0.26359 0.26908 0.27672 0.28006 0.28472 0.29065 0.29672 0.30574 0.31378 0.32003 0.32081 0.32464 0.33299 0.33833 0.34374 0.35502 0.36449 0.37074 0.39491 0.41324 0.41764 0.47256 0.50069 0.51742 0.54671 0.56236 0.59917 0.60658 0.63259 0.63603 0.64314 0.65333 0.66085 0.66533 0.67418 0.68587 0.69454 0.70729 0.71116 0.72400 0.72764 0.74688 0.77337 0.78859 0.79907 0.83741 0.84958 0.86145 0.87775 0.87900 0.89483 0.90410 0.91219 0.91959 0.92518 0.94250 0.94788 0.96368 0.96595 0.99046 0.99411 1.00628 1.00798 1.01839 1.02301 1.03838 1.05856 1.06861 1.07818 1.09109 1.09414 1.10203 1.12085 1.13281 1.14248 1.15225 1.16171 1.16691 1.16895 1.17353 1.18004 1.18904 1.20799 1.23144 1.24893 1.25537 1.26036 1.26603 1.29136 1.29579 1.32074 1.33369 1.34448 1.34624 1.37751 1.38944 1.41203 1.43102 1.43936 1.44763 1.46650 1.46829 1.50057 1.50831 1.53928 1.55935 1.57874 1.58812 1.60167 1.61818 1.64100 1.65233 1.65664 1.67647 1.69905 1.72943 1.75501 1.76561 1.77634 1.78122 1.80345 1.82585 1.83698 1.84029 1.85708 1.88228 1.88400 1.88912 1.90070 1.91523 1.92578 1.94265 1.94969 1.96265 1.98015 1.99083 1.99953 2.00535 2.01489 2.02820 2.03211 2.04478 2.06596 2.07253 2.09287 2.11784 2.14564 2.16833 2.17509 2.20128 2.20622 2.21858 2.22490 2.23532 2.25707 2.29156 2.29876 2.31134 2.33540 2.35508 2.36061 2.37641 2.41418 2.42277 2.45099 2.46829 2.49682 2.50230 2.51468 2.52491 2.54688 2.55201 2.55867 2.56410 2.58057 2.58663 2.59900 2.59995 2.62612 2.63048 2.63309 2.63717 2.65166 2.66230 2.67717 2.69460 2.72045 2.73053 2.78085 2.78770 2.79408 2.80059 2.82871 2.83445 2.88686 2.90145 2.99411 3.01759 3.03255 3.04346 3.09172 3.13763 3.16032 3.18208 3.23067 3.24574 3.25929 3.29977 3.31505 3.34456 3.36880 3.39291 3.39974 3.43932 3.45182 3.46476 3.49177 3.52241 3.64247 3.80352 4.12523 4.15923 4.26330 4.27522 4.30285 4.34401 4.39033 4.45446 4.46837 4.48612 4.58975 4.59795 4.66656 4.87356 5.52343 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 C N C H H O H H O H H C H H C C C C H C H C H H O C H H H F -1.218274 0.034223 -0.460589 0.244678 0.289330 -0.799012 0.456526 0.388763 -0.779942 0.396194 0.397512 0.082956 0.197127 0.183635 1.568439 0.232791 -0.268591 -0.167653 0.242001 -0.174777 0.169811 -0.207380 0.185061 0.204264 -0.310328 -0.164330 0.173394 0.197556 0.171861 -0.265245 1.00000 9.55235426e-01 7.23777373e-02 1.56899289e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4280 0.1840 3.9880 4.6726 -31.4208 -80.4632 -53.4242 1.0931 11.5317 -7.8347 23.6819 -25.3605 1.6786 1.0931 11.5317 -7.8347 12.6645 -6.0269 138.7116 32.0934 -30.5946 130.7716 80.9362 -20.0823 18.1221 -24.1682 -2590.7150 -269.8174 -1350.4040 -23.1320 226.9184 -6.1742 7.2944 538.5090 -182.3019 -632.8321 -537.9602 -254.8368 -137.2579 42.9839 -90.8844 0 -769.8198475 7.914E-9 2.789E-6 17.6069306,-18.8548992,1.2479686,0.8126837,8.5735236,-5.8248926 C01 [X(C10H15F1N1O3)] 0.919334 0.0681596 1.5432672 0.000002745 0.000003019 -0.000001324 -0.000000586 -0.000001605 0.000002459 -0.000002130 0.000001053 -0.000001209 -0.000000942 0.000003476 0.000001565 -0.000001221 0.000004163 0.000001552 0.000000706 -0.000001093 -0.000000441 -0.000001146 -0.000002554 0.000001039 0.000001045 -0.000003047 0.000001440 0.000000219 -0.000010835 -0.000008482 0.000000657 -0.000000026 0.000002196 0.000001823 -0.000002756 -0.000000905 0.000000387 0.000005064 -0.000002793 -0.000000523 0.000002489 -0.000002141 -0.000000156 0.000003338 -0.000001632 -0.000001441 0.000000219 0.000000837 0.000000066 0.000001799 0.000000878 0.000000674 0.000001313 0.000000570 0.000002759 0.000002393 0.000001506 0.000001041 -0.000003939 0.000001262 -0.000000113 0.000001174 0.000001594 -0.000000371 0.000003351 0.000000739 0.000004934 0.000002930 0.000000216 0.000002981 -0.000001340 -0.000000980 0.000000086 0.000002813 0.000000286 -0.000004641 -0.000006389 0.000002712 -0.000007144 -0.000003674 -0.000001071 0.000003090 -0.000005127 0.000002531 -0.000000015 0.000001751 0.000001317 -0.000002474 -0.000002572 -0.000003598 -0.000000308 0.000004611 -0.000000123 201.11030319999998 AuxInfo=1/0/N:1;3;12;15;16;17;18;20;22;26;30;2;6;9;25;4;5;7;8;10;11;13;14;19;21;23;24;27;28;29/rA:30nC0N0C0H0H0O0H0H0O0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2623,.6061,-.2665;2.352,.7998,.2255;2.2576,.6212,-1.6328;1.635,1.3097,-2.2148;3.2423,1.09,-1.5693;1.7701,.8361,2.6012;2.3954,.2036,3.0072;1.9623,1.6908,2.9974;3.4917,-1.0124,3.7232;4.4519,-.9682,3.7148;3.2474,-1.5237,4.4999;2.37,-.8077,-2.1534;3.0184,-1.4011,-1.504;1.3982,-1.2948,-2.2617;-.1439,.3818,-.2784;-.7906,.2194,.9621;-.8842,.3279,-1.48;-2.1555,.0066,1.0028;-.2061,.2739,1.8754;-2.2397,.118,-1.4357;-.404,.4505,-2.4456;-2.8919,-.0464,-.1943;-2.6406,-.1145,1.9628;-2.8324,.0745,-2.3418;-4.2016,-.2463,-.264;-4.9597,-.4296,.9321;-4.9025,.4603,1.5659;-5.9856,-.5799,.6033;-4.614,-1.3134,1.4763;2.9475,-.7003,-3.3997; Gaussian 09 GINC-KIMIK2137 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 0 201.11030319999998 AuxInfo=1/0/N:1;3;12;15;16;17;18;20;22;26;30;2;6;9;25;4;5;7;8;10;11;13;14;19;21;23;24;27;28;29/rA:30nC0N0C0H0H0O0H0H0O0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2623,.6061,-.2665;2.352,.7998,.2255;2.2576,.6212,-1.6328;1.635,1.3097,-2.2148;3.2423,1.09,-1.5693;1.7701,.8361,2.6012;2.3954,.2036,3.0072;1.9623,1.6908,2.9974;3.4917,-1.0124,3.7232;4.4519,-.9682,3.7148;3.2474,-1.5237,4.4999;2.37,-.8077,-2.1534;3.0184,-1.4011,-1.504;1.3982,-1.2948,-2.2617;-.1439,.3818,-.2784;-.7906,.2194,.9621;-.8842,.3279,-1.48;-2.1555,.0066,1.0028;-.2061,.2739,1.8754;-2.2397,.118,-1.4357;-.404,.4505,-2.4456;-2.8919,-.0464,-.1943;-2.6406,-.1145,1.9628;-2.8324,.0745,-2.3418;-4.2016,-.2463,-.264;-4.9597,-.4296,.9321;-4.9025,.4603,1.5659;-5.9856,-.5799,.6033;-4.614,-1.3134,1.4763;2.9475,-.7003,-3.3997; 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 12 14 12 1 1 16 1 1 16 1 1 12 1 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 19 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 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 18.9984033 0 2 0 1 1 0 1 1 0 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 1 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 -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 -6.7500000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-22980.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 1 1 1 3 3 3 6 6 6 7 9 9 12 12 12 15 15 16 16 17 17 18 18 20 20 22 25 26 26 26 2 3 15 4 5 12 7 8 19 9 10 11 13 14 30 16 17 18 19 20 21 22 23 22 24 25 26 27 28 29 1.2112 1.6905 1.4241 1.0956 1.0924 1.5249 0.9777 0.9615 2.1791 1.7869 0.9613 0.9615 1.0928 1.0924 1.3778 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 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 4 4 5 7 7 8 7 7 10 3 3 3 13 13 14 1 1 16 15 15 18 15 15 20 16 16 22 6 17 17 22 18 18 20 22 25 25 25 27 27 28 1 1 1 3 3 3 3 3 3 6 6 6 9 9 9 12 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 20 20 20 22 22 22 25 26 26 26 26 26 26 3 15 15 4 5 12 5 12 12 8 19 19 10 11 11 13 14 30 14 30 30 16 17 17 18 19 19 20 21 21 22 23 23 16 22 24 24 20 25 25 26 27 28 29 28 29 29 78.2957 156.4926 125.1748 95.7597 119.1815 108.1175 105.8629 116.703 110.8288 106.031 123.4669 123.2174 125.3117 121.9843 106.5791 110.4689 112.7128 105.4655 110.1541 109.3414 108.5374 117.6579 122.051 120.2902 119.8105 119.2123 120.9742 119.7394 121.3796 118.8809 119.8595 119.0721 121.0683 141.3868 120.1586 121.2933 118.5481 120.1416 124.5607 115.2977 119.9642 110.6789 105.3846 110.6454 109.6814 110.6356 109.6826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 6 6 7 7 9 9 12 12 -1 -2 178.7511 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.3433 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 D54 D55 D56 2 2 2 15 15 15 2 2 3 3 1 1 1 4 4 4 5 5 5 8 8 19 19 7 8 1 1 17 17 1 1 16 16 15 15 19 19 15 18 15 15 21 21 16 16 23 23 17 17 24 24 18 20 22 22 22 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 25 25 25 3 3 3 3 3 3 15 15 15 15 12 12 12 12 12 12 12 12 12 9 9 9 9 19 19 16 16 16 16 17 17 17 17 18 18 18 18 19 19 20 20 20 20 22 22 22 22 22 22 22 22 25 25 26 26 26 4 5 12 4 5 12 16 17 16 17 13 14 30 13 14 30 13 14 30 10 11 10 11 16 16 18 19 18 19 20 21 20 21 22 23 22 23 6 6 22 24 22 24 20 25 20 25 18 25 18 25 26 26 27 28 29 -131.6013 -19.8247 107.8541 49.8483 161.6249 -70.6963 -5.022 174.6309 171.4173 -8.9297 -74.0589 49.6464 167.9021 179.515 -56.7797 61.4761 58.268 -178.0267 -59.771 -57.4426 92.2327 151.6406 -58.6841 -116.2537 97.794 179.65 0.2664 -0.0093 -179.3929 -179.5553 0.3669 0.0887 -179.9891 -0.013 -179.8696 179.3595 -0.497 11.3181 -168.0581 -0.144 179.8545 179.9319 -0.0696 -0.0422 179.9364 179.8115 -0.21 0.1222 -179.8583 -179.8763 0.1432 -0.1916 179.7878 61.9629 -179.5332 -61.0452 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03501 0.00047 0.00098 0.00203 0.00213 0.00392 0.00468 0.00507 0.00651 0.00862 0.01014 0.01051 0.01108 0.01330 0.01357 0.01512 0.01720 0.01883 0.01926 0.01987 0.02073 0.02115 0.02318 0.02599 0.02892 0.03091 0.03430 0.04552 0.05075 0.05382 0.05981 0.06993 0.07768 0.08613 0.08843 0.09403 0.10175 0.10560 0.11176 0.11952 0.12477 0.13237 0.14044 0.14537 0.16217 0.16567 0.17737 0.18367 0.18606 0.18721 0.19404 0.20394 0.22340 0.22604 0.25599 0.28381 0.30562 0.32704 0.34142 0.34344 0.34357 0.34684 0.34743 0.35119 0.35403 0.36065 0.36576 0.36849 0.37311 0.37564 0.37805 0.40882 0.41296 0.43422 0.45496 0.46378 0.50110 0.53943 0.55732 0.56155 0.56721 0.58629 0.69896 0.95814 A1 A2 R2 A34 A5 1 0.50936 -0.46720 -0.42944 -0.25620 -0.22080 A4 D13 D11 D12 R10 Angle between quadratic step and forces= 75.16 degrees. 1 2 0.00063823 0.00000085 0.00000074 0.00000021 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 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 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 D54 D55 D56 2.28878 3.19451 2.69115 2.07044 2.06435 2.88159 1.84750 1.81705 4.11783 3.37679 1.81651 1.81689 2.06513 2.06441 2.60369 2.66132 2.66903 2.61171 2.05157 2.59347 2.05104 2.65775 2.04545 2.66822 2.04765 2.50709 2.69835 2.06748 2.05551 2.06736 1.36652 2.73131 2.18471 1.67132 2.08011 1.88701 1.84766 2.03685 1.93433 1.85059 2.15490 2.15055 2.18710 2.12903 1.86016 1.92805 1.96721 1.84072 1.92255 1.90837 1.89434 2.05352 2.13019 2.09946 2.09109 2.08065 2.11140 2.08985 2.11847 2.07486 2.09194 2.07820 2.11304 2.46767 2.09716 2.11697 2.06905 2.09687 2.17399 2.01232 2.09377 1.93171 1.83931 1.93113 1.91430 1.93096 1.91432 3.11980 3.18249 -2.29688 -0.34601 1.88241 0.87002 2.82089 -1.23388 -0.08765 3.04788 2.99180 -0.15585 -1.29257 0.86649 2.93045 3.13313 -0.99099 1.07296 1.01697 -3.10715 -1.04320 -1.00256 1.60976 2.64663 -1.02423 -2.02901 1.70683 3.13548 0.00465 -0.00016 -3.13100 -3.13383 0.00640 0.00155 -3.14140 -0.00023 -3.13932 3.13041 -0.00867 0.19754 -2.93317 -0.00251 3.13905 3.14040 -0.00122 -0.00074 3.14048 3.13830 -0.00367 0.00213 -3.13912 -3.13943 0.00250 -0.00334 3.13789 1.08146 -3.13345 -1.06544 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00006 0.00006 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00006 -0.00084 -0.00083 -0.00082 2.28877 3.19454 2.69115 2.07044 2.06435 2.88158 1.84751 1.81704 4.11778 3.37689 1.81652 1.81690 2.06513 2.06441 2.60369 2.66131 2.66902 2.61171 2.05157 2.59347 2.05104 2.65776 2.04545 2.66822 2.04765 2.50711 2.69835 2.06747 2.05551 2.06735 1.36650 2.73133 2.18471 1.67128 2.08011 1.88702 1.84766 2.03686 1.93435 1.85065 2.15459 2.15087 2.18637 2.12855 1.86008 1.92805 1.96720 1.84073 1.92255 1.90837 1.89434 2.05353 2.13018 2.09946 2.09109 2.08065 2.11140 2.08985 2.11847 2.07486 2.09195 2.07819 2.11305 2.46770 2.09717 2.11696 2.06906 2.09686 2.17402 2.01231 2.09382 1.93174 1.83931 1.93110 1.91429 1.93094 1.91434 3.11933 3.18255 -2.29698 -0.34613 1.88232 0.86993 2.82077 -1.23396 -0.08751 3.04806 2.99190 -0.15572 -1.29248 0.86657 2.93053 3.13326 -0.99087 1.07308 1.01708 -3.10705 -1.04310 -0.99876 1.61065 2.64998 -1.02380 -2.02830 1.70739 3.13551 0.00462 -0.00017 -3.13105 -3.13386 0.00637 0.00155 -3.14141 -0.00022 -3.13937 3.13047 -0.00868 0.19719 -2.93357 -0.00251 3.13906 3.14041 -0.00121 -0.00074 3.14048 3.13836 -0.00361 0.00213 -3.13912 -3.13944 0.00250 -0.00328 3.13795 1.08062 -3.13428 -1.06626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.003617 0.000638 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.319575e-08 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0173749334 0.000000 1.211170 0.000000 1.690461 1.869199 0.000000 2.104710 2.593986 1.095628 0.000000 2.419051 2.024377 1.092407 1.745866 0.000000 2.921382 2.446236 4.267387 4.841118 4.430030 0.000000 3.487563 2.845280 4.660802 5.391753 4.737921 0.977655 0.000000 3.509959 2.937621 4.761345 5.236378 4.780667 0.961539 1.549056 0.000000 4.848400 4.100860 5.733902 6.640667 5.700260 2.763936 1.786919 3.189559 0.000000 5.338730 4.439666 5.994745 6.948579 5.798362 3.418634 2.470389 3.712555 0.961256 0.000000 5.585237 4.946843 6.571883 7.464213 6.608098 3.369836 2.436705 3.773892 0.961457 1.541375 0.000000 2.605008 2.871107 1.524870 2.242127 2.168689 5.066338 5.258811 5.739306 5.986129 6.228556 6.748935 0.000000 2.940075 2.877369 2.164481 3.125268 2.502051 4.838975 4.828479 5.562221 5.262903 5.429331 6.009463 1.092822 0.000000 2.759104 3.388666 2.192041 2.615634 3.093104 5.322276 5.567853 6.073756 6.346718 6.719340 7.013596 1.092439 1.791745 0.000000 1.424093 2.580373 2.767553 2.788451 3.692513 3.487421 4.156346 4.108619 5.583364 6.236124 6.161480 3.354162 3.831592 3.020372 0.000000 2.423489 3.279500 4.023241 4.143066 4.840448 3.102243 3.785876 3.726338 5.241961 6.039072 5.644382 4.555259 4.818260 4.180481 1.408307 0.000000 2.481461 3.688415 3.159206 2.801857 4.197224 4.894921 5.559377 5.477932 6.929506 7.559068 7.500519 3.511821 4.268513 2.907496 1.412389 2.446359 0.000000 3.694875 4.642315 5.176873 5.139964 6.076663 4.318979 4.976672 4.875585 6.350563 7.208515 6.615350 5.577183 5.919020 4.997954 2.414252 1.382056 2.807828 0.000000 2.618085 3.089141 4.300941 4.603519 4.942028 2.179060 2.837908 2.822852 4.329252 5.159731 4.695306 4.902784 4.962178 4.706400 2.157389 1.085645 3.423697 2.152462 0.000000 3.724219 4.930363 4.529737 4.128066 5.569128 5.735118 6.421194 6.307425 7.793684 8.513840 8.248368 4.756253 5.473610 3.989123 2.408612 2.803606 1.372403 2.442535 3.888917 0.000000 2.747628 3.853858 2.788224 2.224661 3.804233 5.508725 6.134428 6.063375 7.441142 7.971373 8.091375 3.060019 4.003502 2.515552 2.183874 3.437388 1.085366 3.893141 4.329171 2.121414 0.000000 4.205783 5.328300 5.388223 5.139541 6.388316 5.507084 6.186072 6.063662 7.551788 8.370262 7.868176 5.666171 6.203384 4.923191 2.782398 2.413214 2.413336 1.406423 3.405826 1.411962 3.391951 0.000000 4.552106 5.364707 6.120634 6.145052 6.966700 4.556894 5.152935 5.051307 6.442781 7.355325 6.564333 6.521471 6.760010 5.962499 3.391529 2.129665 3.890222 1.082407 2.466797 3.430018 4.975544 2.172751 0.000000 4.621317 5.830547 5.168225 4.636835 6.207271 6.796833 7.480571 7.355894 8.829481 9.530505 9.291241 5.280094 6.091922 4.447457 3.402957 3.886676 2.145338 3.413088 4.972145 1.083572 2.459576 2.151765 4.313050 0.000000 5.530017 6.654590 6.659441 6.347706 7.674712 6.711355 7.377218 7.237579 8.698889 9.551654 8.933829 6.860849 7.416151 6.037234 4.106010 3.654516 3.579621 2.419734 4.561963 2.314026 4.434761 1.326696 2.722648 2.508976 0.000000 6.420522 7.447950 7.731312 7.511259 8.708573 7.048303 7.668415 7.528324 8.919406 9.829112 9.015688 7.961674 8.398118 7.167445 5.031434 4.219490 4.796045 2.838806 4.897096 3.647586 5.739195 2.385661 2.557370 3.936741 1.427906 0.000000 6.433066 7.385125 7.843838 7.599686 8.750101 6.762917 7.443285 7.119587 8.791185 9.703743 8.886233 8.266258 8.696549 7.578292 5.104094 4.163045 5.044049 2.840597 4.710282 4.027119 6.027405 2.719874 2.367348 4.438992 2.083079 1.094062 0.000000 7.395662 8.459444 8.625210 8.341871 9.626173 8.133141 8.754076 8.605621 9.986982 10.898319 10.065906 8.801602 9.283711 7.952398 5.985601 5.268433 5.584704 3.895285 5.979123 4.321632 6.443016 3.239105 3.640634 4.364009 2.011512 1.087730 1.783737 0.000000 6.422855 7.386170 7.786439 7.717217 8.762054 6.829549 7.333249 7.388281 8.416712 9.344521 8.425413 7.887134 8.194076 7.079525 5.092550 4.151233 5.034404 2.830344 4.701958 4.020723 6.018078 2.713241 2.359782 4.436017 2.082620 1.093998 1.799287 1.783698 0.000000 3.789917 3.968219 2.311730 2.677024 2.577265 6.305355 6.493887 6.900106 7.150442 7.276711 7.948035 1.377816 2.022376 2.012179 4.524441 5.817595 4.407303 6.776623 6.222628 5.606647 3.669777 6.693370 7.767015 5.926832 7.819773 9.020102 9.360968 9.789782 9.018198 0.000000 0.5604613 0.2985284 0.2084132 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= 360 RedAO= T EigKep= 1.39D-06 NBF= 360 NBsUse= 359 1.00D-06 EigRej= 6.47D-07 NBFU= 359 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= 356 356 357 357 357 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -769.819847541775 -769.819847542 1 7.630708195467e+02 -3.716858699520e+03 1.217028095781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 413890 IEndB= 413890 NGot= 2952790016 MDV= 2952522727 LenX= 2952522727 LenY= 2952392686 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2952789353 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= 93 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.85D-14 1.08D-09 XBig12= 1.13D+02 7.36D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.85D-14 1.08D-09 XBig12= 1.46D+01 5.74D-01. 90 vectors produced by pass 2 Test12= 1.85D-14 1.08D-09 XBig12= 3.81D-01 6.71D-02. 90 vectors produced by pass 3 Test12= 1.85D-14 1.08D-09 XBig12= 3.85D-03 7.03D-03. 90 vectors produced by pass 4 Test12= 1.85D-14 1.08D-09 XBig12= 2.69D-05 5.64D-04. 90 vectors produced by pass 5 Test12= 1.85D-14 1.08D-09 XBig12= 1.59D-07 3.53D-05. 84 vectors produced by pass 6 Test12= 1.85D-14 1.08D-09 XBig12= 9.49D-10 2.82D-06. 36 vectors produced by pass 7 Test12= 1.85D-14 1.08D-09 XBig12= 9.08D-12 2.52D-07. 20 vectors produced by pass 8 Test12= 1.85D-14 1.08D-09 XBig12= 4.58D-13 5.86D-08. 17 vectors produced by pass 9 Test12= 1.85D-14 1.08D-09 XBig12= 1.97D-14 1.48D-08. 10 vectors produced by pass 10 Test12= 1.85D-14 1.08D-09 XBig12= 2.91D-15 6.61D-09. 10 vectors produced by pass 11 Test12= 1.85D-14 1.08D-09 XBig12= 1.20D-14 1.08D-08. 10 vectors produced by pass 12 Test12= 1.85D-14 1.08D-09 XBig12= 1.68D-14 1.19D-08. 10 vectors produced by pass 13 Test12= 1.85D-14 1.08D-09 XBig12= 2.45D-14 1.84D-08. 10 vectors produced by pass 14 Test12= 1.85D-14 1.08D-09 XBig12= 1.48D-14 1.04D-08. 7 vectors produced by pass 15 Test12= 1.85D-14 1.08D-09 XBig12= 8.03D-15 8.08D-09. 7 vectors produced by pass 16 Test12= 1.85D-14 1.08D-09 XBig12= 9.69D-15 7.84D-09. 5 vectors produced by pass 17 Test12= 1.85D-14 1.08D-09 XBig12= 6.15D-15 7.13D-09. 5 vectors produced by pass 18 Test12= 1.85D-14 1.08D-09 XBig12= 9.05D-15 1.00D-08. 3 vectors produced by pass 19 Test12= 1.85D-14 1.08D-09 XBig12= 3.19D-15 4.40D-09. 3 vectors produced by pass 20 Test12= 1.85D-14 1.08D-09 XBig12= 1.72D-15 3.37D-09. 3 vectors produced by pass 21 Test12= 1.85D-14 1.08D-09 XBig12= 9.82D-16 2.89D-09. 3 vectors produced by pass 22 Test12= 1.85D-14 1.08D-09 XBig12= 1.31D-15 2.46D-09. 3 vectors produced by pass 23 Test12= 1.85D-14 1.08D-09 XBig12= 1.64D-15 3.24D-09. 1 vectors produced by pass 24 Test12= 1.85D-14 1.08D-09 XBig12= 2.86D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 787 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.962 13.678 90.053 -9.495 0.312 148.468 208.990 16.417 102.514 1.301 -0.467 165.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14467.900S 2024-12-10T00:57:54.000 -10.57580 -10.54235 -10.53529 -10.52174 -10.48783 -10.47294 -10.46660 -10.46589 -10.44687 -10.44591 -1.44642 -1.31832 -1.26654 -1.25136 -1.22627 -1.11865 -1.03595 -1.02516 -1.00506 -0.94762 -0.90301 -0.87313 -0.85399 -0.80360 -0.76440 -0.75729 -0.75299 -0.74975 -0.74164 -0.73124 -0.71814 -0.70310 -0.68979 -0.68802 -0.67527 -0.66303 -0.64803 -0.64635 -0.62778 -0.62511 -0.62361 -0.60682 -0.59269 -0.58373 -0.57630 -0.57473 -0.54800 -0.54260 -0.53535 -0.51595 -0.48463 -0.44506 -0.16220 -0.14368 -0.08601 -0.05022 -0.04528 -0.02980 -0.02724 -0.02610 -0.01862 -0.01341 -0.00226 -0.00177 0.00856 0.01070 0.01730 0.02084 0.02678 0.03060 0.03314 0.04302 0.04509 0.05089 0.05970 0.06452 0.06973 0.07419 0.07751 0.08405 0.08764 0.09155 0.09615 0.10302 0.10640 0.10936 0.11477 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