Gaussian 16 GINC-LOCALHOST KWY Title CardRequired ES64L-G16RevA.03 1-Mar-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 34 34 (5D, 7F) def2SVP UM062X def2SVP FTS #popt=(readfc,ts,noeigen,gdiis,maxstep=10,recalc=20) freq guess=(mix,always) scrf=(smd,solvent=thf) nosymm def2svp um062x scf=yqc 274.16749999999996 0 1 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;24;25;26;27;29;31;19;22;23;2;3;20;21;5;6;7;10;12;14;15;16;28;30;32;33;34/rA:34nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8648,.6074,.9147;-3.6551,1.4947,1.6966;-5.0081,.3855,.2924;-6.0728,1.2945,.5924;-6.9327,.9592,.0058;-6.3022,1.2644,1.6654;-5.7867,2.3155,.308;-2.8112,-.4007,.5372;-2.7988,-1.1969,-.7042;-2.3644,-2.205,-.5988;-1.65,-.2107,-.9092;-1.9042,.7658,-1.3256;-1.4523,-.1667,.7837;-.7957,-1.0596,.8351;-1.1363,.7213,1.3382;-3.6829,-1.1522,-1.3438;.6713,.2556,-1.2294;1.2305,-1.8282,-.4785;1.6345,-.4396,-.555;1.9217,-2.6852,.0267;.6282,1.4132,-1.5514;.0188,-1.9488,-1.0758;-.3836,-.7018,-1.4677;2.829,.1101,-.0155;3.2947,-.3172,1.235;3.5337,1.0867,-.7271;4.4659,.2291,1.7588;2.7456,-1.0839,1.78;4.6967,1.6337,-.1862;3.1665,1.4178,-1.698;5.1699,1.2065,1.0541;4.8262,-.1124,2.7306;5.2389,2.3967,-.7473;6.084,1.633,1.4703; /home/kwy/g16/g16 Output=/home/kwy/Working/cycloadd/TS2_ring_opening.log chk=TS2_ring_opening.chk #p opt=(readfc,ts,noeigen,gdiis,maxstep=10,recalc=20) freq guess=(mix, 1/5=1,8=10,10=3,11=1,18=20,19=11,26=3,38=1,71=20/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=2,72=20,74=-55,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,8=4,13=1,38=1,53=20/8,2,8 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=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=10,11=1,18=20,19=11,26=3,71=20/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=2,72=20,74=-55,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,8=4,13=1,38=1,53=20/8,2,8 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=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=10,11=1,18=20,19=11,26=3,71=20/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 99/9=1/99 Title Card Required 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 12 16 16 12 1 1 1 12 12 1 12 1 12 1 1 1 12 12 14 16 16 14 14 12 12 12 12 1 12 1 12 1 1 1 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 0 0 1 0 1 0 1 1 1 0 0 2 0 0 2 2 0 0 0 0 1 0 1 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 -0.0000000 -0.0000000 -0.0000000 (Enter /home/kwy/g16/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 34 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. Berny optimization. saddle point Step number 29 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.20359 0.00299 0.00437 0.00588 0.00707 0.00763 0.00885 0.00904 0.01209 0.01503 0.01612 0.01795 0.01822 0.01952 0.02074 0.02335 0.02433 0.02494 0.02532 0.02612 0.02809 0.03031 0.03062 0.03143 0.03663 0.03694 0.04122 0.04203 0.05269 0.05762 0.06076 0.06489 0.06689 0.06959 0.07546 0.08120 0.08294 0.08654 0.10470 0.11033 0.11319 0.11934 0.12161 0.12254 0.12922 0.13985 0.16145 0.17462 0.18428 0.18858 0.18921 0.19098 0.19420 0.20001 0.20958 0.22008 0.23816 0.24651 0.25671 0.26419 0.27441 0.27763 0.28458 0.29948 0.31374 0.33182 0.34338 0.34667 0.34753 0.35142 0.35218 0.35345 0.35927 0.36007 0.36616 0.36659 0.36705 0.36828 0.37157 0.37337 0.39622 0.39782 0.39979 0.40879 0.42195 0.44092 0.46761 0.49188 0.49704 0.49884 0.51978 0.53710 0.55026 0.89877 0.91201 0.93735 R14 R9 R15 D20 A13 1 0.58091 -0.29424 -0.28686 0.24940 0.20222 D17 R25 R23 A29 A26 1 2 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-0.00012 -0.00011 -0.00043 -0.00035 -0.00038 -0.00018 -0.00010 -0.00014 0.00035 0.00027 0.00026 0.00011 0.00003 0.00002 0.00003 0.00010 0.00018 0.00012 0.00019 0.00027 0.00003 0.00010 0.00017 -0.00011 -0.00014 -0.00008 -0.00013 -0.00016 -0.00010 -0.00015 -0.00018 -0.00011 -0.00010 -0.00014 0.00004 0.00001 0.00002 -0.00002 -0.00004 -0.00005 -0.00005 -0.00006 0.00001 0.00005 0.00000 0.00004 0.00004 0.00005 0.00003 0.00004 -0.00000 -0.00001 0.00018 0.00017 0.00017 0.00017 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 2.28459 2.52336 2.77112 2.68918 2.06832 2.07595 2.07616 2.83639 2.65933 2.07734 2.86034 2.07302 2.06357 3.55295 2.59136 2.08274 2.07066 2.57930 2.26699 2.71303 2.71020 2.27991 2.58507 2.68373 2.51409 2.64126 2.64122 2.63282 2.05762 2.63293 2.05931 2.63612 2.06202 2.63578 2.06199 2.06184 2.16340 2.16349 1.95625 2.02335 1.85649 1.93004 1.92990 1.92339 1.92266 1.90128 2.22028 2.15176 1.77683 1.99726 1.53189 2.01139 1.96405 1.92742 2.00480 2.05342 1.44245 2.12246 1.87096 1.96415 1.90873 1.35209 2.04869 2.11104 1.56192 2.22400 2.01368 2.30076 1.79595 2.18646 2.16725 1.88819 2.22772 1.90695 2.18119 2.19505 1.85525 2.12063 2.14784 1.97756 2.09011 2.08834 2.10474 2.08265 2.09259 2.10790 2.08464 2.09484 2.10368 2.10334 2.08266 2.09715 2.10138 2.08361 2.09817 2.08951 2.09692 2.09676 -0.00958 3.12169 -2.78796 -0.28000 0.36396 2.87192 -3.12956 -1.04119 1.06621 -2.19239 2.10462 0.07052 1.47931 -0.50686 -2.54096 -2.22743 2.61065 -0.02228 0.41155 -1.03356 2.61670 -1.47633 0.36677 2.25601 2.78932 -1.65077 0.23848 0.56389 2.40699 -1.98695 -0.40228 1.66135 -2.48905 1.63518 -2.58438 -0.45159 -2.51383 -0.45020 1.68258 3.00052 -0.45011 0.42244 -3.02818 -1.65488 1.17768 3.11885 -0.02531 -0.02844 3.11059 2.90161 0.04125 -0.24518 -3.10555 -3.14087 0.00331 0.00906 -3.12995 0.01660 -3.11628 2.45410 -0.68436 -0.69047 2.45425 -2.89182 -0.03646 3.13800 0.00639 -0.00675 -3.13836 3.13195 -0.00256 -0.00649 -3.14100 0.01331 -3.13607 -3.13835 -0.00454 0.01334 -3.13626 -3.13538 -0.00180 -0.00658 3.13513 -3.14032 0.00139 -0.00689 3.13459 -3.14040 0.00107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.001488 0.000434 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 7.668659e-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 R32 R33 R34 R35 R36 1 1 1 3 4 4 4 8 8 9 9 9 11 11 11 13 13 17 17 17 18 18 18 19 22 24 24 25 25 26 26 27 27 29 29 31 2 3 8 4 5 6 7 9 13 10 11 16 12 13 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.209 1.3353 1.4664 1.423 1.0945 1.0985 1.0987 1.5009 1.4073 1.0993 1.5136 1.097 1.092 1.8803 1.3713 1.1021 1.0957 1.3649 1.1996 1.4357 1.4342 1.2065 1.368 1.4202 1.3304 1.3977 1.3977 1.3932 1.0888 1.3933 1.0897 1.395 1.0912 1.3948 1.0912 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 8 10 10 11 9 9 9 12 12 13 8 8 8 11 11 14 19 19 21 19 19 20 17 17 18 18 11 11 17 19 19 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 3 4 4 4 4 4 4 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 3 8 8 4 5 6 7 6 7 7 9 13 13 10 11 16 11 16 16 12 13 23 13 23 23 11 14 15 14 15 15 21 23 23 20 22 22 18 24 24 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 123.952 123.9598 112.0854 115.9262 106.3683 110.5836 110.576 110.2027 110.1604 108.9345 127.2162 123.2895 101.8064 114.4361 87.7784 115.2422 112.5328 110.4315 114.8617 117.6548 82.6413 121.6077 107.1967 112.5395 109.3608 77.4707 117.3817 120.9537 89.4868 127.4299 115.3745 131.8245 102.9001 125.2746 124.1737 108.1852 127.639 109.2604 124.9731 125.7663 106.2983 121.5028 123.0631 113.3053 119.7539 119.6528 120.593 119.327 119.8962 120.7742 119.4408 120.0254 120.5325 120.5125 119.3279 120.1581 120.3998 119.3825 120.2161 119.7203 120.1444 120.1353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2 8 2 2 3 3 1 1 1 1 1 1 13 13 13 1 1 1 9 9 9 8 8 8 10 10 10 16 16 16 9 9 9 12 12 12 23 23 23 9 9 12 12 13 13 21 21 23 23 19 19 21 21 20 20 22 22 19 20 17 17 18 18 18 18 19 19 26 26 19 19 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 3 3 8 8 8 8 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 19 19 19 19 23 23 23 23 19 19 19 19 22 22 24 24 24 24 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 4 4 9 13 9 13 5 6 7 10 11 16 10 11 16 11 14 15 11 14 15 12 13 23 12 13 23 12 13 23 8 14 15 8 14 15 8 14 15 17 22 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 23 23 25 26 25 26 11 17 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 -0.5517 178.8567 -159.742 -16.0301 20.8497 164.5616 -179.3042 -59.6491 61.0956 -125.5904 120.6058 4.0626 84.7689 -29.0349 -145.5781 -127.6422 149.5637 -1.2914 23.5738 -59.2202 149.9247 -84.5893 21.0086 129.2498 159.8092 -94.5929 13.6482 32.3072 137.9051 -113.8537 -23.0424 95.1963 -142.6079 93.6968 -148.0645 -25.8687 -144.0231 -25.7844 96.4114 171.923 -25.7813 24.2017 -173.5026 -94.8189 67.4768 178.699 -1.4473 -1.6267 178.2271 166.2492 2.3603 -14.0481 -177.9369 -179.9608 0.1869 0.517 -179.3353 0.9514 -178.5493 140.5994 -39.2212 -39.5708 140.6087 -165.689 -2.0875 179.7943 0.3658 -0.3869 -179.8154 179.4473 -0.1474 -0.3717 -179.9664 0.7628 -179.6834 -179.8139 -0.26 0.7641 -179.6951 -179.6433 -0.1025 -0.3771 179.6297 -179.9272 0.0796 -0.3946 179.5986 -179.9316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 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 0 0 0 274.16749999999996 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;24;25;26;27;29;31;19;22;23;2;3;20;21;5;6;7;10;12;14;15;16;28;30;32;33;34/rA:34nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8648,.6074,.9147;-3.6551,1.4947,1.6966;-5.0081,.3855,.2924;-6.0728,1.2945,.5924;-6.9327,.9592,.0058;-6.3022,1.2644,1.6654;-5.7867,2.3155,.308;-2.8112,-.4007,.5372;-2.7988,-1.1969,-.7042;-2.3644,-2.205,-.5988;-1.65,-.2107,-.9092;-1.9042,.7658,-1.3256;-1.4523,-.1667,.7837;-.7957,-1.0596,.8351;-1.1363,.7213,1.3382;-3.683,-1.1522,-1.3438;.6713,.2556,-1.2294;1.2305,-1.8282,-.4785;1.6345,-.4396,-.555;1.9217,-2.6852,.0267;.6282,1.4132,-1.5514;.0188,-1.9488,-1.0758;-.3836,-.7018,-1.4677;2.829,.1101,-.0156;3.2947,-.3172,1.2351;3.5337,1.0867,-.7271;4.4659,.2291,1.7588;2.7456,-1.084,1.78;4.6967,1.6337,-.1862;3.1665,1.4177,-1.698;5.1699,1.2065,1.0541;4.8262,-.1124,2.7306;5.2389,2.3967,-.7473;6.084,1.633,1.4703; 0.000000 1.201114 0.000000 1.320479 2.243326 0.000000 2.334849 2.665424 1.431731 0.000000 3.219005 3.726628 2.028619 1.093553 0.000000 2.633701 2.657211 2.081423 1.097696 1.801402 0.000000 2.641938 2.673138 2.081221 1.097834 1.801138 1.792525 0.000000 1.506174 2.376718 2.346111 3.676215 4.372417 4.028913 4.035333 0.000000 2.648137 3.707028 2.894578 4.313680 4.716193 4.893615 4.721218 1.474882 0.000000 3.528582 4.541181 3.807081 5.236156 5.589865 5.715716 5.741891 2.178448 1.102672 0.000000 2.983406 3.703893 3.616081 4.907282 5.487485 5.517897 4.997559 1.864567 1.527861 2.141025 0.000000 2.981214 3.568025 3.520881 4.619020 5.205323 5.341997 4.488226 2.377694 2.244658 3.092780 1.091548 0.000000 2.537007 2.906225 3.631834 4.849848 5.648686 5.132950 5.017473 1.400838 2.255726 2.626425 1.704914 2.350053 0.000000 3.493436 3.929734 4.486312 5.783456 6.513498 6.034213 6.048085 2.141311 2.529903 2.414310 2.119614 3.037952 1.109507 0.000000 2.763444 2.659122 4.024543 5.025286 5.952258 5.204610 5.022829 2.169281 3.258015 3.717986 2.486559 2.772609 1.093521 1.881687 0.000000 2.868738 4.031199 2.607223 3.930191 4.103673 4.664296 4.379415 2.205159 1.092178 1.844389 2.282164 2.615872 3.236247 3.618298 4.145860 0.000000 5.029570 5.367947 5.881184 7.062657 7.735708 7.617549 6.950736 3.959771 3.798289 3.958265 2.389225 2.627319 2.956401 2.853744 3.174408 4.577616 0.000000 5.816751 6.296208 6.664448 8.014756 8.639538 8.420335 8.187211 4.405124 4.084626 3.616604 3.331529 4.156041 3.398692 2.534128 3.924599 5.034628 2.284497 0.000000 5.787703 6.065566 6.747040 7.982834 8.698683 8.415716 7.963003 4.578073 4.499911 4.371459 3.311422 3.816941 3.375564 2.867466 3.550944 5.422626 1.365958 1.448216 0.000000 6.716631 7.166709 7.584365 8.948235 9.575126 9.269195 9.192761 5.280223 5.003217 4.358115 4.444822 5.326900 4.277855 3.268133 4.761968 5.969993 3.433635 1.211403 2.337442 0.000000 5.188180 5.376132 6.018573 7.036534 7.732861 7.641963 6.739586 4.413859 4.390267 4.791085 2.870460 2.623578 3.503823 3.719862 3.455691 5.020984 1.202338 3.467124 2.332055 4.578316 0.000000 5.057468 5.748187 5.708821 7.099960 7.612447 7.602230 7.335073 3.606605 2.939714 2.443956 2.415303 3.336039 2.966106 2.259568 3.780382 3.795949 2.304085 1.356284 2.271417 2.319283 3.449748 0.000000 4.416809 5.053765 5.066189 6.371525 6.915245 6.979416 6.438257 3.162893 2.580894 2.634037 1.468661 2.118079 2.548971 2.366574 3.234973 3.332249 1.444414 2.202860 2.230348 3.388470 2.346094 1.367642 0.000000 6.776352 6.847815 7.847979 9.000804 9.798555 9.356094 8.899381 5.690240 5.818437 5.715914 4.578517 4.954738 4.364011 3.902597 4.234389 6.764844 2.479964 2.554770 1.421306 2.939195 2.983378 3.641516 3.617858 0.000000 7.225990 7.196941 8.385607 9.526823 10.379741 9.735831 9.500653 6.146229 6.454795 6.241168 5.390611 5.895613 4.770722 4.176395 4.552259 7.485632 3.644678 3.079021 2.444484 2.992069 4.227171 4.328233 4.580680 1.401246 0.000000 7.593538 7.597346 8.630922 9.698892 10.492742 10.124202 9.457845 6.638430 6.731651 6.755691 5.346658 5.480135 5.358437 5.078422 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1.423049 0.000000 3.229204 3.713220 2.025063 1.094508 0.000000 2.641697 2.641680 2.081128 1.098546 1.798668 0.000000 2.651876 2.654239 2.081120 1.098658 1.798296 1.788048 0.000000 1.466395 2.364850 2.325036 3.640864 4.348521 3.993565 4.011820 0.000000 2.658115 3.739359 2.910044 4.324869 4.733890 4.896968 4.758390 1.500948 0.000000 3.436004 4.506112 3.634723 5.044753 5.371481 5.500134 5.626847 2.196903 1.099284 0.000000 3.297721 4.087101 3.897386 5.224822 5.771521 5.829595 5.385342 2.089929 1.513636 2.185128 0.000000 3.425643 4.086887 3.967419 5.140987 5.691854 5.858658 5.088932 2.600392 2.240065 3.126038 1.091994 0.000000 2.529023 2.934965 3.637719 4.848556 5.653089 5.126953 5.037976 1.407252 2.257774 2.771565 1.880295 2.437637 0.000000 3.452802 3.907656 4.469793 5.748048 6.492111 5.970095 6.045439 2.149816 2.564884 2.650645 2.170966 3.010750 1.102136 0.000000 2.790513 2.733480 4.060283 5.060131 5.987793 5.252411 5.065403 2.183406 3.258842 3.860216 2.690850 2.905817 1.095749 1.857530 0.000000 2.862076 4.025500 2.627335 3.944245 4.140549 4.692769 4.377849 2.204668 1.096997 1.803819 2.211494 2.541188 3.198375 3.643110 4.087441 0.000000 5.597636 6.153313 6.317480 7.594688 8.163610 8.194826 7.615117 4.385312 3.844569 4.103806 2.449296 2.591398 3.541782 3.312209 3.948198 4.470799 0.000000 6.419412 7.099918 7.098078 8.495873 9.002819 8.951213 8.783365 4.978430 4.279531 3.924288 3.468745 4.196500 4.207085 3.409927 4.877204 5.077910 2.282808 0.000000 6.622103 7.188299 7.366044 8.700324 9.258979 9.233984 8.811288 5.289805 4.693822 4.659303 3.492205 3.872140 4.367029 3.812161 4.812045 5.408924 1.364900 1.434172 0.000000 7.393835 8.073599 8.060917 9.470975 9.956511 9.866257 9.829802 5.932925 5.239268 4.700549 4.600591 5.384642 5.177755 4.253079 5.844751 6.044907 3.434107 1.206470 2.335859 0.000000 5.731197 6.161270 6.451451 7.604492 8.198397 8.264801 7.453377 4.740520 4.354119 4.856647 2.863327 2.518546 3.917872 3.980887 4.082426 4.828516 1.199632 3.465694 2.342188 4.584010 0.000000 5.191786 5.977190 5.788315 7.199358 7.674032 7.661696 7.550734 3.739083 2.944601 2.562186 2.375044 3.289907 3.205534 2.500406 4.069768 3.773545 2.311385 1.367962 2.269965 2.311416 3.448459 0.000000 4.585844 5.320294 5.212984 6.570141 7.087341 7.139903 6.756260 3.249090 2.519342 2.670518 1.371260 2.054453 2.669345 2.392976 3.418695 3.248040 1.435698 2.159336 2.190695 3.335164 2.342989 1.330388 0.000000 7.923488 8.400836 8.710789 10.014385 10.595743 10.552111 10.054468 6.634425 6.096157 6.077449 4.830074 5.059480 5.616901 5.067336 5.903281 6.780502 2.470214 2.540594 1.420166 2.945950 2.991204 3.640644 3.579883 0.000000 8.742213 9.147018 9.620699 10.937189 11.569985 11.375384 11.023511 7.419930 7.005221 6.861191 5.823434 6.179650 6.297309 5.589786 6.521289 7.800080 3.634337 3.060110 2.437333 2.981464 4.222452 4.332337 4.563184 1.397694 0.000000 8.570332 9.042061 9.281050 10.525491 11.063981 11.161396 10.458537 7.380600 6.773442 6.893612 5.428666 5.404595 6.439821 6.069968 6.665146 7.299589 2.999437 3.703535 2.436067 4.183362 3.049648 4.639003 4.300885 1.397673 2.428059 0.000000 10.041685 10.395459 10.935520 12.229608 12.872475 12.681566 12.261097 8.753613 8.350757 8.236490 7.117041 7.375233 7.599535 6.931469 7.737113 9.112602 4.814801 4.417897 3.707604 4.231017 5.198886 5.705389 5.874265 2.408772 1.393227 2.791450 0.000000 8.495864 8.889875 9.412487 10.744685 11.399178 11.095019 10.911921 7.141254 6.809080 6.550855 5.765516 6.283520 6.004458 5.166288 6.261586 7.694270 3.888484 2.808444 2.660951 2.492653 4.660491 4.059186 4.531606 2.157832 1.088849 3.411984 2.163112 0.000000 9.889143 10.297907 10.636873 11.861432 12.419828 12.486964 11.754173 8.717433 8.157946 8.264311 6.798003 6.740178 7.712939 7.318550 7.851533 8.690804 4.356809 4.885982 3.707731 5.148966 4.302808 5.942057 5.673915 2.410207 2.793876 1.393290 2.412597 3.882696 0.000000 8.180031 8.697536 8.787730 9.989385 10.471136 10.703214 9.876541 7.069740 6.381394 6.613340 5.037506 4.854269 6.267685 6.052889 6.524903 6.769157 2.767363 3.953656 2.661504 4.638880 2.567444 4.624206 4.053197 2.159932 3.413707 1.089743 3.881178 4.308360 2.161365 0.000000 10.563702 10.923167 11.400375 12.656828 13.266720 13.197480 12.599570 9.336058 8.863118 8.861789 7.541253 7.621402 8.229188 7.697226 8.334384 9.512031 5.110840 5.178782 4.206332 5.172544 5.236657 6.393706 6.344570 2.786170 2.420864 2.419399 1.394975 3.411208 1.394793 3.409342 0.000000 10.757440 11.069562 11.697686 12.995937 13.667097 13.384980 13.058543 9.458828 9.123807 8.941960 7.945440 8.273104 8.265047 7.524284 8.372453 9.942482 5.739575 5.097706 4.584165 4.717579 6.179223 6.407556 6.705713 3.395928 2.149652 3.882616 1.091174 2.484862 3.403608 4.972335 2.160103 0.000000 10.501796 10.905524 11.194641 12.371148 12.896919 13.053866 12.197532 9.398578 8.806028 8.986755 7.429247 7.240860 8.450416 8.152378 8.560737 9.242621 5.043471 5.809761 4.583703 6.133477 4.793398 6.779913 6.389504 3.397306 3.885024 2.150283 3.404010 4.973832 1.091158 2.482302 2.160543 4.308748 0.000000 11.616304 11.943025 12.465292 13.707261 14.324771 14.248149 13.622136 10.406238 9.949640 9.952418 8.616092 8.662618 9.279821 8.753478 9.340686 10.589547 6.179942 6.246921 5.297409 6.169443 6.236215 7.478450 7.431649 3.877247 3.408786 3.407678 2.159877 4.312554 2.159616 4.310560 1.091077 2.491086 2.491701 0.000000 1.0105529 0.1206082 0.1153474 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 377 377 377 377 377 MxSgAt= 34 MxSgA2= 34. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 370 370 370 370 370 MxSgAt= 34 MxSgA2= 34. 1 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 325.423 -17.964 216.873 -16.973 -0.265 222.154 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 C O O C H H H C C H C H C H H H C C N O O N N C C C C H C H C H H H 13 17 17 13 1 1 1 13 13 1 13 1 13 1 1 1 13 13 14 17 17 14 14 13 13 13 13 1 13 1 13 1 1 1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 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-0.6489 0.7534 -0.0 -0.0 0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 2 O 17 -0.3546 -0.6309 0.6901 -0.5534 0.7365 0.389 0.7537 0.2439 0.6103 -0.0 0.0 0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 3 O 17 0.6763 -0.5801 -0.4539 0.2097 0.7424 -0.6363 0.7061 0.3352 0.6237 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 4 C 13 0.8466 -0.5275 -0.0707 -0.2876 -0.5652 0.7732 0.4479 0.6343 0.6302 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 5 H 1 -0.4879 0.7263 0.4842 -0.0984 -0.5969 0.7962 0.8673 0.3408 0.3627 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 6 H 1 -0.4691 0.8104 0.3511 -0.3277 -0.5289 0.7829 0.8201 0.2522 0.5137 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 7 H 1 -0.3403 0.8011 -0.4923 0.538 0.5953 0.5968 0.7712 -0.0617 -0.6336 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 8 C 13 0.329 0.7629 -0.5565 0.7552 -0.5664 -0.3299 0.5669 0.3118 0.7625 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 9 C 13 -0.6416 0.7647 -0.0601 0.1248 0.1814 0.9755 0.7569 0.6183 -0.2118 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 10 H 1 0.8114 0.5252 -0.2565 -0.3994 0.8186 0.4127 0.4268 -0.2324 0.874 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 11 C 13 0.9438 0.321 -0.0784 -0.0484 0.3691 0.9281 -0.3269 0.8722 -0.3639 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 12 H 1 0.924 0.0542 0.3784 -0.1507 0.9614 0.2304 -0.3513 -0.2699 0.8965 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 13 C 13 0.9388 0.3443 0.0076 -0.3441 0.9388 -0.0169 -0.013 0.0132 0.9998 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 14 H 1 0.7568 0.5731 -0.3144 0.6257 -0.496 0.602 -0.1891 0.6523 0.734 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 15 H 1 -0.5136 0.6625 0.5453 -0.1102 -0.6812 0.7238 0.8509 0.3116 0.4229 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 16 H 1 0.2052 0.9363 -0.285 0.9252 -0.0907 0.3684 -0.3191 0.3394 0.8849 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 17 C 13 0.73 -0.5987 0.3296 0.6802 0.6831 -0.2658 -0.066 0.4183 0.9059 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 18 C 13 0.6525 -0.4822 0.5846 0.4999 0.8537 0.1462 -0.5695 0.1968 0.798 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 19 N 14 -0.1495 0.4044 0.9023 -0.5391 0.7317 -0.4172 0.8289 0.5488 -0.1086 -0.0 0.0 0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 20 O 17 0.0034 0.2687 0.9632 0.0343 0.9626 -0.2687 0.9994 -0.0339 0.006 -0.0 0.0 0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 21 O 17 0.5793 0.7588 -0.2977 0.8125 -0.5084 0.2851 -0.065 0.407 0.9111 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 22 N 14 0.9244 -0.3404 0.1719 0.3757 0.8903 -0.2572 -0.0655 0.3024 0.9509 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 23 N 14 -0.5211 0.7216 0.4557 -0.0593 -0.5633 0.8241 0.8514 0.4024 0.3364 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 24 C 13 0.8469 0.5317 -9.0E-4 0.1223 -0.1932 0.9735 -0.5174 0.8246 0.2286 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 25 C 13 0.545 -0.1944 0.8156 0.7751 0.4877 -0.4017 -0.3197 0.8511 0.4165 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 26 C 13 -0.4986 0.7592 0.4183 0.8446 0.5342 0.0372 0.1952 -0.3718 0.9076 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 27 C 13 0.1755 0.7671 0.617 -0.5634 0.5922 -0.5761 0.8074 0.2465 -0.5361 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 28 H 1 -0.563 0.7002 0.4391 0.261 -0.3535 0.8983 0.7842 0.6203 0.0163 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 29 C 13 0.9791 -0.1878 -0.0784 0.1954 0.7602 0.6196 -0.0567 -0.622 0.781 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 30 H 1 -0.2036 -0.6765 0.7077 0.7931 0.3098 0.5244 -0.574 0.6681 0.4735 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 31 C 13 -0.0072 0.7082 0.706 0.0318 -0.7055 0.708 0.9995 0.0276 -0.0175 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 32 H 1 -0.3989 0.8857 0.2373 0.8453 0.4555 -0.2791 0.3553 -0.0892 0.9305 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 33 H 1 -3.98742299e+00 1.66475561e+00 8.47491345e-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 32 33 34 6 8 8 6 1 1 1 6 6 1 6 1 6 1 1 1 6 6 7 8 8 7 7 6 6 6 6 1 6 1 6 1 1 1 0.001296528 -0.000629785 0.000345448 0.000396109 -0.000095493 0.000402872 0.000868739 -0.000580810 0.000268194 0.000557230 -0.000660384 -0.000109103 0.000021749 -0.000021679 -0.000006799 -0.000018798 0.000003164 -0.000013376 -0.000006855 -0.000012944 0.000002646 0.002013190 0.001752597 0.000250917 0.004752561 0.001021859 -0.003467598 -0.000941093 0.000420990 -0.000153443 0.002556787 -0.006650696 -0.018136998 -0.000001264 0.000350061 -0.000217815 -0.002739416 0.001143607 0.009790184 -0.000250621 0.000951593 -0.000499122 -0.000234129 -0.000105873 0.000609545 0.000222230 0.000552777 -0.000293287 -0.000074857 0.002300975 0.001289744 -0.000667213 -0.001406778 -0.000740178 -0.000677661 -0.000185406 -0.001922568 0.000960822 -0.000020444 -0.001666904 -0.000601262 0.002280199 0.000914402 -0.003463205 -0.000057550 0.006624505 -0.000277277 0.001467234 0.011227751 -0.000388044 -0.000397101 -0.001435278 -0.000767568 -0.000532907 -0.001384791 -0.000328515 -0.000019137 -0.000605687 -0.001033190 -0.000441103 -0.000721469 -0.000017823 -0.000027855 -0.000055129 -0.000422720 -0.000097362 -0.000133521 0.000019998 0.000016511 -0.000030181 -0.000633618 -0.000271619 -0.000134871 -0.000060303 -0.000039000 -0.000017822 -0.000020911 0.000008465 0.000006731 -0.000039598 -0.000016106 0.000012997 0.018136998 0.002714435 (Enter /home/kwy/g16/l716.exe) 0.0271 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.3889 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.3769 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.2886 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.2027 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.2541 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.0548 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.2904 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.3334 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.2373 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.2829 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.5373 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.6191 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4853 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4079 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.5053 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4672 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.2671 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.3968 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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. 10406 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4203478095. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 64620 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.26D-14 1.00D-09 XBig12= 7.09D+02 2.01D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 6.42D+01 1.75D+00. 102 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 3.48D+00 3.27D-01. 102 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 7.92D-02 3.06D-02. 102 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 8.17D-04 2.72D-03. 102 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 6.35D-06 2.15D-04. 99 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 5.04D-08 2.21D-05. 56 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 3.20D-10 1.34D-06. 7 vectors produced by pass 8 Test12= 4.26D-14 1.00D-09 XBig12= 1.78D-12 9.21D-08. 3 vectors produced by pass 9 Test12= 4.26D-14 1.00D-09 XBig12= 1.05D-14 5.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 777 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 372.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5226 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4695 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.5090 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.5777 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.5354 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.5339 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.5341 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1005.24592642080 -1005.24612295656 -0.000196535762 -1005.24621885983 -0.000095903267 -1005.24632489889 -0.000106039064 -1005.24641230616 -0.000087407272 -1005.24645042207 -0.000038115912 -1005.24646822937 -0.000017807301 -1005.24649884868 -0.000030619301 -1005.24651097623 -0.000012127558 -1005.24651111489 -0.000000138658 -1005.24651113670 -0.000000021808 -1005.24651113899 -0.000000002289 -1005.24651113940 -0.000000000416 -1005.24651113949 -0.000000000086 -1005.24651113950 -0.000000000013 -1005.24651113951 -0.000000000003 -1005.24651114 16 0.5352 9.960536982335e+02 -5.509952443101e+03 1.924092121461e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763652074 LenY= 14763507233 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.5352 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 365.718 -44.263 221.217 -8.634 -17.484 187.237 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 C O O C H H H C C H C H C H H H C C N O O N N C C C C H C H C H H H 13 17 17 13 1 1 1 13 13 1 13 1 13 1 1 1 13 13 14 17 17 14 14 13 13 13 13 1 13 1 13 1 1 1 0.03270 -0.03086 -0.00096 0.00110 0.00000 -0.00061 -0.00072 -0.10723 0.03188 -0.01051 -0.15623 0.00397 0.06684 -0.01695 -0.00397 -0.00431 -0.01304 -0.01838 -0.01295 0.04016 0.02156 0.05682 0.06101 0.00072 -0.00094 -0.00073 0.00017 0.00002 0.00021 0.00003 -0.00030 -0.00002 -0.00002 0.00003 18.38122 9.35371 0.29041 0.61751 0.00045 -1.36881 -1.59918 -60.27580 17.92134 -23.48124 -87.81842 8.88235 37.57127 -37.87222 -8.86352 -9.63485 -7.32966 -10.33395 -2.09261 -12.17386 -6.53454 9.17986 9.85632 0.40436 -0.52936 -0.41222 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9624 2.7405 -1.8237 5.1514 -90.1237 -138.5647 -117.7383 9.5949 12.0623 -4.7000 25.3518 -23.0891 -2.2628 9.5949 12.0623 -4.7000 -94.6616 14.0769 -58.3717 -32.2581 34.4968 -64.7243 14.2396 -12.3817 -30.0744 4.9045 -8222.2168 -1064.4547 -548.2343 227.4670 519.5313 184.5536 40.1470 136.2876 14.8596 -1926.6038 -1855.5858 -249.6140 -173.3094 28.9953 68.3219 0 -1005.2465111 0.535178 0. 0.041522 8.357E-9 1.707E-5 18.848477,-17.1661622,-1.6823148,7.1335784,8.9680192,-3.4943391 C01 [X(C14H13N3O4)] -1.558947 1.0781919 -0.7175153 0.|0.|0.|0.|0.|0. -0.000025269 0.000035151 -0.000004678 0.000010565 -0.000011058 -0.000006997 0.000008704 0.000003721 0.000010369 -0.000008254 0.000002198 -0.000006970 -0.000001724 0.000002130 -0.000003115 0.000000184 0.000000803 -0.000004747 0.000002808 0.000001720 -0.000003766 0.000085009 0.000008392 0.000020209 0.000010764 -0.000004815 -0.000002724 -0.000001837 0.000000993 -0.000002015 0.000023157 -0.000034548 -0.000042174 -0.000001951 0.000003894 0.000005204 -0.000072617 0.000000842 0.000030226 0.000013237 0.000002193 -0.000019506 -0.000005653 -0.000004663 0.000006198 -0.000001210 0.000002260 0.000000202 -0.000009616 -0.000009653 0.000000876 -0.000037574 -0.000007870 -0.000002774 0.000000926 0.000007198 -0.000002215 0.000012638 -0.000009120 0.000006223 0.000002728 0.000010548 -0.000001613 0.000027462 -0.000037506 0.000017047 -0.000031706 0.000055812 -0.000009767 -0.000004450 -0.000001074 0.000000937 0.000000634 -0.000002331 0.000001721 0.000001876 -0.000001281 0.000000982 -0.000000537 -0.000001431 0.000001583 -0.000001539 -0.000001243 0.000000390 0.000000732 -0.000001956 0.000001491 0.000000916 -0.000001077 0.000001666 0.000000588 -0.000002018 0.000001742 -0.000000693 -0.000001929 0.000002176 0.000001268 -0.000001944 0.000001637 0.000000433 -0.000002337 0.000002181 274.16749999999996 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;24;25;26;27;29;31;19;22;23;2;3;20;21;5;6;7;10;12;14;15;16;28;30;32;33;34/rA:34nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6298,.5325,.7616;-4.9054,1.2838,1.6678;-5.4556,.2477,-.2483;-6.7296,.8805,-.2077;-7.2754,.5317,-1.0899;-7.27,.6022,.7073;-6.6191,1.9731,-.2382;-3.3549,-.1834,.65;-2.755,-.7816,-.589;-2.4951,-1.846,-.5002;-1.5623,.1263,-.3788;-1.6259,1.1449,-.7671;-2.2073,.1632,1.3871;-1.5087,-.6481,1.6487;-2.2157,1.0158,2.0753;-3.3153,-.6001,-1.5145;.8551,.5197,-.3562;1.3737,-1.6503,.1272;1.8858,-.3231,-.0556;2.0546,-2.6074,.4027;.8222,1.7006,-.5645;.0212,-1.6176,-.0751;-.2798,-.3592,-.3842;3.248,.0633,.0533;4.0475,-.4889,1.058;3.7761,.9958,-.844;5.3839,-.1067,1.1539;3.6252,-1.2167,1.749;5.11,1.3804,-.726;3.1442,1.4208,-1.6235;5.9182,.8292,.2682;6.0094,-.5416,1.9351;5.5199,2.1123,-1.4238;6.964,1.1286,.3526; Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevA.03 UM062X def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/def2SVP 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 0 0 0 274.16749999999996 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;24;25;26;27;29;31;19;22;23;2;3;20;21;5;6;7;10;12;14;15;16;28;30;32;33;34/rA:34nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6298,.5325,.7616;-4.9054,1.2838,1.6678;-5.4556,.2477,-.2483;-6.7296,.8805,-.2077;-7.2754,.5317,-1.0899;-7.27,.6022,.7073;-6.6191,1.9731,-.2382;-3.3549,-.1834,.65;-2.755,-.7816,-.589;-2.4951,-1.846,-.5002;-1.5623,.1263,-.3788;-1.6259,1.1449,-.7671;-2.2073,.1632,1.3871;-1.5087,-.6481,1.6487;-2.2157,1.0158,2.0753;-3.3153,-.6001,-1.5145;.8551,.5197,-.3562;1.3737,-1.6503,.1272;1.8858,-.3231,-.0556;2.0546,-2.6074,.4027;.8222,1.7006,-.5645;.0212,-1.6176,-.0751;-.2798,-.3592,-.3842;3.248,.0633,.0533;4.0475,-.4889,1.058;3.7761,.9958,-.844;5.3839,-.1067,1.1539;3.6252,-1.2167,1.749;5.11,1.3804,-.726;3.1442,1.4208,-1.6235;5.9182,.8292,.2682;6.0094,-.5416,1.9351;5.5199,2.1123,-1.4238;6.964,1.1286,.3526; Title Card Required Redundant internal coordinates found in file. (old form). 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 12 16 16 12 1 1 1 12 12 1 12 1 12 1 1 1 12 12 14 16 16 14 14 12 12 12 12 1 12 1 12 1 1 1 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 0 0 1 0 1 0 1 1 1 0 0 2 0 0 2 2 0 0 0 0 1 0 1 0 1 1 1 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "TS2_ring_opening.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 R32 R33 R34 R35 R36 1 1 1 3 4 4 4 8 8 9 9 9 11 11 11 13 13 17 17 17 18 18 18 19 22 24 24 25 25 26 26 27 27 29 29 31 2 3 8 4 5 6 7 9 13 10 11 16 12 13 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.209 1.3353 1.4664 1.423 1.0945 1.0985 1.0987 1.5009 1.4073 1.0993 1.5136 1.097 1.092 1.8803 1.3713 1.1021 1.0957 1.3649 1.1996 1.4357 1.4342 1.2065 1.368 1.4202 1.3304 1.3977 1.3977 1.3932 1.0888 1.3933 1.0897 1.395 1.0912 1.3948 1.0912 1.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 8 10 10 11 9 9 9 12 12 13 8 8 8 11 11 14 19 19 21 19 19 20 17 17 18 18 11 11 17 19 19 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 3 4 4 4 4 4 4 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 3 8 8 4 5 6 7 6 7 7 9 13 13 10 11 16 11 16 16 12 13 23 13 23 23 11 14 15 14 15 15 21 23 23 20 22 22 18 24 24 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 123.952 123.9598 112.0854 115.9262 106.3683 110.5836 110.576 110.2027 110.1604 108.9345 127.2162 123.2895 101.8064 114.4361 87.7784 115.2422 112.5328 110.4315 114.8617 117.6548 82.6413 121.6077 107.1967 112.5395 109.3608 77.4707 117.3817 120.9537 89.4868 127.4299 115.3745 131.8245 102.9001 125.2746 124.1737 108.1852 127.639 109.2604 124.9731 125.7663 106.2983 121.5028 123.0631 113.3053 119.7539 119.6528 120.593 119.327 119.8962 120.7742 119.4408 120.0254 120.5325 120.5125 119.3279 120.1581 120.3998 119.3825 120.2161 119.7203 120.1444 120.1353 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2 8 2 2 3 3 1 1 1 1 1 1 13 13 13 1 1 1 9 9 9 8 8 8 10 10 10 16 16 16 9 9 9 12 12 12 23 23 23 9 9 12 12 13 13 21 21 23 23 19 19 21 21 20 20 22 22 19 20 17 17 18 18 18 18 19 19 26 26 19 19 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 3 3 8 8 8 8 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 19 19 19 19 23 23 23 23 19 19 19 19 22 22 24 24 24 24 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 4 4 9 13 9 13 5 6 7 10 11 16 10 11 16 11 14 15 11 14 15 12 13 23 12 13 23 12 13 23 8 14 15 8 14 15 8 14 15 17 22 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 23 23 25 26 25 26 11 17 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 -0.5517 178.8567 -159.742 -16.0301 20.8497 164.5616 -179.3042 -59.6491 61.0956 -125.5904 120.6058 4.0626 84.7689 -29.0349 -145.5781 -127.6422 149.5637 -1.2914 23.5738 -59.2202 149.9247 -84.5893 21.0086 129.2498 159.8092 -94.5929 13.6482 32.3072 137.9051 -113.8537 -23.0424 95.1963 -142.6079 93.6968 -148.0645 -25.8687 -144.0231 -25.7844 96.4114 171.923 -25.7813 24.2017 -173.5026 -94.8189 67.4768 178.699 -1.4473 -1.6267 178.2271 166.2492 2.3603 -14.0481 -177.9369 -179.9608 0.1869 0.517 -179.3353 0.9514 -178.5493 140.5994 -39.2212 -39.5708 140.6087 -165.689 -2.0875 179.7943 0.3658 -0.3869 -179.8154 179.4473 -0.1474 -0.3717 -179.9664 0.7628 -179.6834 -179.8139 -0.26 0.7641 -179.6951 -179.6433 -0.1025 -0.3771 179.6297 -179.9272 0.0796 -0.3946 179.5986 -179.9316 0.0616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. -0.19838 0.00344 0.00373 0.00533 0.00687 0.00732 0.00845 0.00878 0.01140 0.01528 0.01685 0.01776 0.01815 0.01943 0.01976 0.02235 0.02419 0.02489 0.02529 0.02608 0.02803 0.03024 0.03062 0.03170 0.03612 0.03800 0.04127 0.04153 0.05159 0.05752 0.06083 0.06411 0.06606 0.07021 0.07620 0.08101 0.08296 0.08813 0.10464 0.10983 0.11262 0.11942 0.12207 0.12290 0.13029 0.14063 0.16039 0.17488 0.18502 0.18875 0.18917 0.19060 0.19519 0.20007 0.20978 0.21987 0.24067 0.24902 0.25401 0.25833 0.26868 0.27252 0.28391 0.29553 0.31177 0.33312 0.34152 0.34721 0.34834 0.34967 0.35042 0.35352 0.35961 0.36096 0.36626 0.36658 0.36828 0.36859 0.37132 0.37299 0.39240 0.39575 0.39771 0.40347 0.41396 0.43972 0.45908 0.48032 0.49642 0.49785 0.51462 0.52581 0.53762 0.89524 0.90957 0.93399 R14 R9 R15 D20 D17 1 0.59068 -0.28722 -0.28140 0.25437 0.20166 A13 R25 A29 R23 A26 Angle between quadratic step and forces= 90.80 degrees. 1 2 0.00043699 0.00000008 0.00000003 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 R32 R33 R34 R35 R36 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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.28460 2.52336 2.77109 2.68917 2.06832 2.07595 2.07616 2.83638 2.65932 2.07735 2.86036 2.07302 2.06357 3.55324 2.59131 2.08273 2.07067 2.57929 2.26698 2.71308 2.71019 2.27990 2.58507 2.68372 2.51407 2.64126 2.64122 2.63282 2.05763 2.63294 2.05932 2.63612 2.06202 2.63578 2.06199 2.06184 2.16337 2.16351 1.95626 2.02329 1.85648 1.93005 1.92992 1.92340 1.92266 1.90127 2.22034 2.15181 1.77686 1.99729 1.53202 2.01136 1.96407 1.92739 2.00472 2.05346 1.44236 2.12246 1.87094 1.96418 1.90871 1.35212 2.04870 2.11104 1.56184 2.22407 2.01366 2.30077 1.79595 2.18645 2.16724 1.88819 2.22772 1.90695 2.18119 2.19504 1.85526 2.12062 2.14786 1.97755 2.09010 2.08834 2.10475 2.08265 2.09258 2.10791 2.08464 2.09484 2.10369 2.10334 2.08267 2.09715 2.10137 2.08362 2.09817 2.08951 2.09692 2.09676 -0.00963 3.12164 -2.78802 -0.27978 0.36390 2.87214 -3.12945 -1.04107 1.06632 -2.19197 2.10497 0.07091 1.47950 -0.50675 -2.54082 -2.22778 2.61038 -0.02254 0.41144 -1.03359 2.61668 -1.47636 0.36667 2.25583 2.78920 -1.65096 0.23821 0.56387 2.40690 -1.98712 -0.40217 1.66149 -2.48898 1.63532 -2.58421 -0.45149 -2.51368 -0.45002 1.68270 3.00062 -0.44997 0.42240 -3.02819 -1.65490 1.17769 3.11889 -0.02526 -0.02839 3.11065 2.90160 0.04120 -0.24519 -3.10559 -3.14091 0.00326 0.00902 -3.12999 0.01661 -3.11627 2.45392 -0.68454 -0.69064 2.45408 -2.89182 -0.03643 3.13800 0.00638 -0.00675 -3.13837 3.13195 -0.00257 -0.00649 -3.14101 0.01331 -3.13607 -3.13834 -0.00454 0.01334 -3.13627 -3.13537 -0.00179 -0.00658 3.13513 -3.14032 0.00139 -0.00689 3.13459 -3.14040 0.00108 -0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00005 -0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00004 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 -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 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 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 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0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00007 0.00004 0.00020 -0.00017 0.00023 -0.00014 -0.00011 -0.00013 -0.00010 -0.00039 -0.00033 -0.00032 -0.00008 -0.00003 -0.00002 0.00039 0.00027 0.00036 0.00008 -0.00004 0.00005 -0.00007 0.00007 0.00021 0.00000 0.00014 0.00028 -0.00012 0.00002 0.00016 -0.00007 -0.00013 -0.00007 -0.00012 -0.00018 -0.00011 -0.00012 -0.00018 -0.00012 -0.00028 -0.00033 -0.00000 -0.00005 -0.00008 -0.00013 -0.00005 -0.00003 -0.00006 -0.00004 0.00001 0.00007 0.00000 0.00006 0.00006 0.00004 0.00004 0.00002 0.00001 -0.00001 0.00029 0.00029 0.00031 0.00031 -0.00001 -0.00005 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00005 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00050 0.00008 0.00001 -0.00000 0.00003 0.00001 -0.00007 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00003 0.00009 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00003 -0.00009 -0.00003 -0.00004 -0.00000 -0.00016 0.00002 0.00002 0.00003 0.00006 -0.00008 0.00013 -0.00000 0.00006 -0.00006 0.00005 0.00001 -0.00004 -0.00001 0.00008 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00005 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00007 0.00004 0.00020 -0.00017 0.00023 -0.00014 -0.00011 -0.00013 -0.00010 -0.00039 -0.00033 -0.00032 -0.00008 -0.00003 -0.00002 0.00039 0.00027 0.00036 0.00008 -0.00004 0.00005 -0.00007 0.00007 0.00021 0.00000 0.00014 0.00028 -0.00012 0.00002 0.00016 -0.00007 -0.00013 -0.00007 -0.00012 -0.00018 -0.00011 -0.00012 -0.00018 -0.00012 -0.00028 -0.00033 -0.00000 -0.00005 -0.00008 -0.00013 -0.00005 -0.00003 -0.00006 -0.00004 0.00001 0.00007 0.00000 0.00006 0.00006 0.00004 0.00004 0.00002 0.00001 -0.00001 0.00029 0.00029 0.00031 0.00031 -0.00001 -0.00005 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 2.28459 2.52336 2.77113 2.68918 2.06833 2.07595 2.07616 2.83638 2.65933 2.07734 2.86034 2.07302 2.06358 3.55274 2.59139 2.08275 2.07066 2.57932 2.26699 2.71300 2.71019 2.27991 2.58507 2.68373 2.51411 2.64126 2.64123 2.63282 2.05762 2.63293 2.05931 2.63612 2.06202 2.63577 2.06199 2.06184 2.16341 2.16349 1.95623 2.02338 1.85649 1.93004 1.92990 1.92338 1.92266 1.90129 2.22025 2.15177 1.77681 1.99729 1.53186 2.01137 1.96409 1.92743 2.00478 2.05338 1.44250 2.12245 1.87100 1.96413 1.90876 1.35213 2.04866 2.11103 1.56192 2.22404 2.01367 2.30075 1.79596 2.18646 2.16725 1.88819 2.22771 1.90694 2.18119 2.19505 1.85525 2.12065 2.14781 1.97756 2.09011 2.08834 2.10473 2.08265 2.09258 2.10790 2.08464 2.09484 2.10368 2.10335 2.08266 2.09715 2.10138 2.08361 2.09817 2.08950 2.09692 2.09676 -0.00956 3.12168 -2.78782 -0.27995 0.36413 2.87200 -3.12956 -1.04120 1.06622 -2.19235 2.10464 0.07059 1.47941 -0.50678 -2.54083 -2.22739 2.61065 -0.02218 0.41152 -1.03363 2.61673 -1.47643 0.36674 2.25605 2.78920 -1.65082 0.23849 0.56375 2.40692 -1.98696 -0.40224 1.66135 -2.48905 1.63520 -2.58439 -0.45161 -2.51380 -0.45020 1.68258 3.00034 -0.45030 0.42240 -3.02825 -1.65498 1.17756 3.11883 -0.02529 -0.02845 3.11061 2.90161 0.04127 -0.24518 -3.10552 -3.14085 0.00330 0.00906 -3.12997 0.01661 -3.11629 2.45421 -0.68425 -0.69033 2.45439 -2.89182 -0.03648 3.13801 0.00639 -0.00675 -3.13836 3.13194 -0.00255 -0.00649 -3.14099 0.01331 -3.13607 -3.13835 -0.00454 0.01334 -3.13626 -3.13539 -0.00180 -0.00658 3.13513 -3.14032 0.00138 -0.00689 3.13459 -3.14041 0.00107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.001275 0.000437 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 1.199337e-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 R31 R32 R33 R34 R35 R36 1 1 1 3 4 4 4 8 8 9 9 9 11 11 11 13 13 17 17 17 18 18 18 19 22 24 24 25 25 26 26 27 27 29 29 31 2 3 8 4 5 6 7 9 13 10 11 16 12 13 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.209 1.3353 1.4664 1.423 1.0945 1.0985 1.0987 1.5009 1.4073 1.0993 1.5136 1.097 1.092 1.8803 1.3713 1.1021 1.0957 1.3649 1.1996 1.4357 1.4342 1.2065 1.368 1.4202 1.3304 1.3977 1.3977 1.3932 1.0888 1.3933 1.0897 1.395 1.0912 1.3948 1.0912 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 8 10 10 11 9 9 9 12 12 13 8 8 8 11 11 14 19 19 21 19 19 20 17 17 18 18 11 11 17 19 19 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 3 4 4 4 4 4 4 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 3 8 8 4 5 6 7 6 7 7 9 13 13 10 11 16 11 16 16 12 13 23 13 23 23 11 14 15 14 15 15 21 23 23 20 22 22 18 24 24 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 123.952 123.9598 112.0854 115.9262 106.3683 110.5836 110.576 110.2027 110.1604 108.9345 127.2162 123.2895 101.8064 114.4361 87.7784 115.2422 112.5328 110.4315 114.8617 117.6548 82.6413 121.6077 107.1967 112.5395 109.3608 77.4707 117.3817 120.9537 89.4868 127.4299 115.3745 131.8245 102.9001 125.2746 124.1737 108.1852 127.639 109.2604 124.9731 125.7663 106.2983 121.5028 123.0631 113.3053 119.7539 119.6528 120.593 119.327 119.8962 120.7742 119.4408 120.0254 120.5325 120.5125 119.3279 120.1581 120.3998 119.3825 120.2161 119.7203 120.1444 120.1353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2 8 2 2 3 3 1 1 1 1 1 1 13 13 13 1 1 1 9 9 9 8 8 8 10 10 10 16 16 16 9 9 9 12 12 12 23 23 23 9 9 12 12 13 13 21 21 23 23 19 19 21 21 20 20 22 22 19 20 17 17 18 18 18 18 19 19 26 26 19 19 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 3 3 8 8 8 8 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 19 19 19 19 23 23 23 23 19 19 19 19 22 22 24 24 24 24 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 4 4 9 13 9 13 5 6 7 10 11 16 10 11 16 11 14 15 11 14 15 12 13 23 12 13 23 12 13 23 8 14 15 8 14 15 8 14 15 17 22 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 23 23 25 26 25 26 11 17 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 -0.5517 178.8567 -159.742 -16.0301 20.8497 164.5616 -179.3042 -59.6491 61.0956 -125.5904 120.6058 4.0626 84.7689 -29.0349 -145.5781 -127.6422 149.5637 -1.2914 23.5738 -59.2202 149.9247 -84.5893 21.0086 129.2498 159.8092 -94.5929 13.6482 32.3072 137.9051 -113.8537 -23.0424 95.1963 -142.6079 93.6968 -148.0645 -25.8687 -144.0231 -25.7844 96.4114 171.923 -25.7813 24.2017 -173.5026 -94.8189 67.4768 178.699 -1.4473 -1.6267 178.2271 166.2492 2.3603 -14.0481 -177.9369 -179.9608 0.1869 0.517 -179.3353 0.9514 -178.5493 140.5994 -39.2212 -39.5708 140.6087 -165.689 -2.0875 179.7943 0.3658 -0.3869 -179.8154 179.4473 -0.1474 -0.3717 -179.9664 0.7628 -179.6834 -179.8139 -0.26 0.7641 -179.6951 -179.6433 -0.1025 -0.3771 179.6297 -179.9272 0.0796 -0.3946 179.5986 -179.9316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.208958 0.000000 1.335307 2.246737 0.000000 2.338740 2.647237 1.423049 0.000000 3.229204 3.713220 2.025063 1.094508 0.000000 2.641697 2.641680 2.081128 1.098546 1.798668 0.000000 2.651876 2.654239 2.081120 1.098658 1.798296 1.788048 0.000000 1.466395 2.364850 2.325036 3.640864 4.348521 3.993565 4.011820 0.000000 2.658115 3.739359 2.910044 4.324869 4.733890 4.896968 4.758390 1.500948 0.000000 3.436004 4.506112 3.634723 5.044753 5.371481 5.500134 5.626847 2.196903 1.099284 0.000000 3.297721 4.087101 3.897386 5.224822 5.771521 5.829595 5.385342 2.089929 1.513636 2.185128 0.000000 3.425643 4.086887 3.967419 5.140987 5.691854 5.858658 5.088932 2.600392 2.240065 3.126038 1.091994 0.000000 2.529023 2.934965 3.637719 4.848556 5.653089 5.126953 5.037976 1.407252 2.257774 2.771565 1.880295 2.437637 0.000000 3.452802 3.907656 4.469793 5.748048 6.492111 5.970095 6.045439 2.149816 2.564884 2.650645 2.170966 3.010750 1.102136 0.000000 2.790513 2.733480 4.060283 5.060131 5.987793 5.252411 5.065403 2.183406 3.258842 3.860216 2.690850 2.905817 1.095749 1.857530 0.000000 2.862076 4.025500 2.627335 3.944245 4.140549 4.692769 4.377849 2.204668 1.096997 1.803819 2.211494 2.541188 3.198375 3.643110 4.087441 0.000000 5.597636 6.153313 6.317480 7.594688 8.163610 8.194826 7.615117 4.385312 3.844569 4.103806 2.449296 2.591398 3.541782 3.312209 3.948198 4.470799 0.000000 6.419412 7.099918 7.098078 8.495873 9.002819 8.951213 8.783365 4.978430 4.279531 3.924288 3.468745 4.196500 4.207085 3.409927 4.877204 5.077910 2.282808 0.000000 6.622103 7.188299 7.366044 8.700324 9.258979 9.233984 8.811288 5.289805 4.693822 4.659303 3.492205 3.872140 4.367029 3.812161 4.812045 5.408924 1.364900 1.434172 0.000000 7.393835 8.073599 8.060917 9.470975 9.956511 9.866257 9.829802 5.932925 5.239268 4.700549 4.600591 5.384642 5.177755 4.253079 5.844751 6.044907 3.434107 1.206470 2.335859 0.000000 5.731197 6.161270 6.451451 7.604492 8.198397 8.264801 7.453377 4.740520 4.354119 4.856647 2.863327 2.518546 3.917872 3.980887 4.082426 4.828516 1.199632 3.465694 2.342188 4.584010 0.000000 5.191786 5.977190 5.788315 7.199358 7.674032 7.661696 7.550734 3.739083 2.944601 2.562186 2.375044 3.289907 3.205534 2.500406 4.069768 3.773545 2.311385 1.367962 2.269965 2.311416 3.448459 0.000000 4.585844 5.320294 5.212984 6.570141 7.087341 7.139903 6.756260 3.249090 2.519342 2.670518 1.371260 2.054453 2.669345 2.392976 3.418695 3.248040 1.435698 2.159336 2.190695 3.335164 2.342989 1.330388 0.000000 7.923488 8.400836 8.710789 10.014385 10.595743 10.552111 10.054468 6.634425 6.096157 6.077449 4.830074 5.059480 5.616901 5.067336 5.903281 6.780502 2.470214 2.540594 1.420166 2.945950 2.991204 3.640644 3.579883 0.000000 8.742213 9.147018 9.620699 10.937189 11.569985 11.375384 11.023511 7.419930 7.005221 6.861191 5.823434 6.179650 6.297309 5.589786 6.521289 7.800080 3.634337 3.060110 2.437333 2.981464 4.222452 4.332337 4.563184 1.397694 0.000000 8.570332 9.042061 9.281050 10.525491 11.063981 11.161396 10.458537 7.380600 6.773442 6.893612 5.428666 5.404595 6.439821 6.069968 6.665146 7.299589 2.999437 3.703535 2.436067 4.183362 3.049648 4.639003 4.300885 1.397673 2.428059 0.000000 10.041685 10.395459 10.935520 12.229608 12.872475 12.681566 12.261097 8.753613 8.350757 8.236490 7.117041 7.375233 7.599535 6.931469 7.737113 9.112602 4.814801 4.417897 3.707604 4.231017 5.198886 5.705389 5.874265 2.408772 1.393227 2.791450 0.000000 8.495864 8.889875 9.412487 10.744685 11.399178 11.095019 10.911921 7.141254 6.809080 6.550855 5.765516 6.283520 6.004458 5.166288 6.261586 7.694270 3.888484 2.808444 2.660951 2.492653 4.660491 4.059186 4.531606 2.157832 1.088849 3.411984 2.163112 0.000000 9.889143 10.297907 10.636873 11.861432 12.419828 12.486964 11.754173 8.717433 8.157946 8.264311 6.798003 6.740178 7.712939 7.318550 7.851533 8.690804 4.356809 4.885982 3.707731 5.148966 4.302808 5.942057 5.673915 2.410207 2.793876 1.393290 2.412597 3.882696 0.000000 8.180031 8.697536 8.787730 9.989385 10.471136 10.703214 9.876541 7.069740 6.381394 6.613340 5.037506 4.854269 6.267685 6.052889 6.524903 6.769157 2.767363 3.953656 2.661504 4.638880 2.567444 4.624206 4.053197 2.159932 3.413707 1.089743 3.881178 4.308360 2.161365 0.000000 10.563702 10.923167 11.400375 12.656828 13.266720 13.197480 12.599570 9.336058 8.863118 8.861789 7.541253 7.621402 8.229188 7.697226 8.334384 9.512031 5.110840 5.178782 4.206332 5.172544 5.236657 6.393706 6.344570 2.786170 2.420864 2.419399 1.394975 3.411208 1.394793 3.409342 0.000000 10.757440 11.069562 11.697686 12.995937 13.667097 13.384980 13.058543 9.458828 9.123807 8.941960 7.945440 8.273104 8.265047 7.524284 8.372453 9.942482 5.739575 5.097706 4.584165 4.717579 6.179223 6.407556 6.705713 3.395928 2.149652 3.882616 1.091174 2.484862 3.403608 4.972335 2.160103 0.000000 10.501796 10.905524 11.194641 12.371148 12.896919 13.053866 12.197532 9.398578 8.806028 8.986755 7.429247 7.240860 8.450416 8.152378 8.560737 9.242621 5.043471 5.809761 4.583703 6.133477 4.793398 6.779913 6.389504 3.397306 3.885024 2.150283 3.404010 4.973832 1.091158 2.482302 2.160543 4.308748 0.000000 11.616304 11.943025 12.465292 13.707261 14.324771 14.248149 13.622136 10.406238 9.949640 9.952418 8.616092 8.662618 9.279821 8.753478 9.340686 10.589547 6.179942 6.246921 5.297409 6.169443 6.236215 7.478450 7.431649 3.877247 3.408786 3.407678 2.159877 4.312554 2.159616 4.310560 1.091077 2.491086 2.491701 0.000000 1.0105529 0.1206082 0.1153474 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 370 370 370 370 370 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -1005.24651113954 -1005.24651114 1 0.5352 9.960536990600e+02 -5.509952448538e+03 1.924092126071e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763652074 LenY= 14763507233 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.5352 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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. 10406 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4203478095. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 64620 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.26D-14 1.00D-09 XBig12= 6.91D+02 2.01D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 5.80D+01 1.29D+00. 102 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 3.12D+00 2.80D-01. 102 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 6.86D-02 2.30D-02. 102 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 7.23D-04 2.94D-03. 102 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 5.72D-06 1.75D-04. 98 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 4.40D-08 2.15D-05. 57 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 2.73D-10 1.13D-06. 9 vectors produced by pass 8 Test12= 4.26D-14 1.00D-09 XBig12= 1.54D-12 7.70D-08. 3 vectors produced by pass 9 Test12= 4.26D-14 1.00D-09 XBig12= 9.55D-15 1.01D-08. 1 vectors produced by pass 10 Test12= 4.26D-14 1.00D-09 XBig12= 7.71D-17 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.56D-14 Solved reduced A of dimension 780 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 363.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 692.496 -109.889 218.482 -35.254 -11.562 179.936 365.718 -44.263 221.217 -8.634 -17.484 187.237 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 C O O C H H H C C H C H C H H H C C N O O N N C C C C H C H C H H H 13 17 17 13 1 1 1 13 13 1 13 1 13 1 1 1 13 13 14 17 17 14 14 13 13 13 13 1 13 1 13 1 1 1 0.03270 -0.03086 -0.00096 0.00110 0.00000 -0.00061 -0.00072 -0.10723 0.03188 -0.01051 -0.15623 0.00397 0.06684 -0.01695 -0.00397 -0.00431 -0.01304 -0.01838 -0.01295 0.04016 0.02156 0.05682 0.06101 0.00072 -0.00094 -0.00073 0.00017 0.00002 0.00021 0.00003 -0.00030 -0.00002 -0.00002 0.00003 18.38127 9.35376 0.29040 0.61751 0.00045 -1.36880 -1.59918 -60.27578 17.92135 -23.48122 -87.81849 8.88237 37.57123 -37.87221 -8.86350 -9.63485 -7.32965 -10.33390 -2.09261 -12.17386 -6.53449 9.17985 9.85635 0.40436 -0.52937 -0.41222 0.09782 0.05326 0.12014 0.06420 -0.16978 -0.03852 -0.04144 0.06349 6.55890 3.33765 0.10362 0.22034 0.00016 -0.48842 -0.57063 -21.50790 6.39478 -8.37868 -31.33582 3.16945 13.40635 -13.51375 -3.16272 -3.43796 -2.61540 -3.68739 -0.74670 -4.34394 -2.33167 3.27560 3.51699 0.14428 -0.18889 -0.14709 0.03491 0.01900 0.04287 0.02291 -0.06058 -0.01375 -0.01479 0.02265 6.13133 3.12008 0.09687 0.20598 0.00015 -0.45658 -0.53343 -20.10584 5.97792 -7.83249 -29.29310 2.96284 12.53241 -12.63281 -2.95655 -3.21384 -2.44491 -3.44702 -0.69802 -4.06076 -2.17967 3.06207 3.28773 0.13488 -0.17658 -0.13750 0.03263 0.01776 0.04007 0.02142 -0.05663 -0.01285 -0.01382 0.02118 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 -0.008937 0.119019 0.017440 -0.001186 -0.001097 -0.002402 -0.000696 0.192097 0.015012 0.006152 0.063224 0.007179 -0.034665 -0.002577 -0.009919 0.004524 -0.006874 0.015004 0.028020 -0.237536 -0.125541 -0.249494 -0.287018 -0.000674 0.001073 0.001872 0.000102 0.000889 0.000038 0.000958 0.001054 0.000328 0.000180 0.000073 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