Gaussian 16 GINC-KWY-DESKTOP KWY Title CardRequired ES64L-G16RevA.03 28-Feb-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 38 38 (5D, 7F) 6-311G(d,p) RM062X 6-311G(d,p) FTS #p opt=(recalc=15,modredundant,gdiis,TS,noeigen,maxstep=6,notrust) freq 6-311g(d,p) scrf=(smd,solvent=ch2cl2) m062x nosymm 248.1468000000001 1 1 AuxInfo=1/0/N:20,34,29,1,6,2,11,10,4,7,5,3,13,8,23,12,33,16,9/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:38C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHHCHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s6;s16;s29;s29;s29;s11;s33;s34;s34;s34;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/mnt/Data/PCQC/O-Acyloxocarbenium/newdata_alt_TS1_3.log mem=300GB chk=newdata_alt_TS1_3.chk #p opt=(recalc=15,modredundant,gdiis,TS,noeigen,maxstep=6,notrust) fre 1/5=1,8=6,9=1,10=4,11=1,18=120,19=11,26=3,38=1,71=15/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=101,11=2,25=1,30=1,70=32201,71=2,72=9,74=-55,140=1/1,2,3 4//1 5/5=2,38=5,53=9/2 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=6,9=1,10=4,11=1,18=20,19=11,26=3,71=15/3(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=4,6=6,7=101,11=2,25=1,30=1,70=32205,71=2,72=9,74=-55,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 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=6,9=1,11=1,18=20,19=11,26=3,71=15/3(-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 35 36 37 38 12 12 12 12 12 12 12 12 16 12 12 16 12 1 1 16 1 1 1 12 1 1 16 1 1 1 1 1 12 1 1 1 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 0 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/kwy/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 13 16 20 20 20 23 29 29 29 33 34 34 34 2 6 14 3 15 4 16 5 17 6 7 11 28 8 18 19 9 13 20 10 11 21 22 12 27 33 13 23 29 24 25 26 38 30 31 32 34 35 36 37 1.383 1.3963 1.084 1.4008 1.0836 1.393 1.3544 1.4012 1.0815 1.3914 1.5124 3.6307 1.0844 1.5683 1.0927 1.0901 1.4198 1.5261 1.5318 1.3958 1.4692 1.0939 1.1098 2.5435 1.093 1.2457 1.2076 1.3269 1.4195 1.0896 1.0909 1.0914 0.9728 1.0879 1.0943 1.0939 1.4624 1.0883 1.0875 1.0867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 11 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 6 6 10 10 10 12 12 27 11 8 8 12 3 8 8 8 24 24 25 13 16 16 16 30 30 31 11 33 33 33 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 13 13 13 16 20 20 20 20 20 20 23 29 29 29 29 29 29 33 34 34 34 34 34 34 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 28 11 28 28 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 12 27 33 12 27 33 27 33 33 13 12 23 23 29 24 25 26 25 26 26 38 30 31 32 31 32 32 34 35 36 37 36 37 37 120.524 119.5352 119.9407 119.6482 121.7467 118.6027 120.0332 115.8219 124.1449 120.1644 120.5927 119.2407 119.4447 120.4342 120.1038 120.177 115.5897 120.1836 73.2841 119.6376 81.9557 114.7281 108.9717 108.9426 106.9449 110.3869 106.5314 114.0763 111.606 110.615 109.5306 103.656 106.8417 125.5824 123.1287 109.0083 109.8928 105.6939 101.7736 106.0371 85.8294 110.6053 136.0451 48.9939 82.2316 117.1456 123.6483 109.3714 84.8548 118.9107 96.5666 124.4933 111.9727 123.5309 117.7711 110.1045 108.8396 110.1522 108.9986 109.5737 109.1462 109.0102 105.9784 111.1395 111.1749 109.4437 109.3928 109.6307 121.1513 109.3428 105.698 105.8041 111.9567 112.2977 111.3201 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 6 6 14 14 2 2 2 14 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 4 7 7 7 4 4 4 6 6 6 1 1 1 1 5 5 5 5 28 28 28 28 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 9 21 21 21 21 22 22 22 22 6 10 27 33 6 10 12 27 11 11 8 12 3 3 3 11 11 11 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 13 13 16 16 16 33 33 33 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 33 33 33 33 13 13 23 23 29 29 29 34 34 34 3 15 3 15 5 11 28 5 11 28 4 16 4 16 5 17 5 17 29 29 6 7 6 7 1 11 28 1 11 28 8 18 19 8 18 19 10 12 27 33 10 12 27 33 10 12 27 33 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 12 27 33 6 12 27 33 6 12 27 33 13 13 13 13 34 34 34 34 8 23 38 38 30 31 32 35 36 37 -0.6926 179.8815 179.226 -0.1999 0.1833 -84.6281 179.6875 -179.735 95.4536 -0.2307 0.3579 -179.6263 179.8019 -0.1824 0.4838 179.9462 -179.5333 -0.071 -179.7439 0.2725 -0.9884 -179.478 179.542 1.0524 0.6575 110.9648 -178.8495 179.1522 -70.5406 -0.3548 -56.3898 63.4535 179.3087 125.1305 -115.0261 0.8291 82.9136 162.9974 -42.7801 -133.9944 -33.0699 47.014 -158.7636 110.0221 -157.3962 -77.3124 76.91 -14.3043 -6.283 -131.0892 110.0996 -127.246 107.9478 -10.8634 117.2508 -7.5553 -126.3666 -76.4115 49.4924 163.2295 124.5964 -56.0253 -2.7085 176.6698 -114.3692 65.0091 57.9191 -61.4993 178.8732 -179.4016 61.18 -58.4475 -63.7434 176.8382 57.2107 1.8746 -122.6284 121.5616 63.6434 -47.8306 -155.6642 30.6599 -170.3873 78.1387 -29.6948 156.6292 -59.7967 -171.2706 80.8958 -92.7801 -8.6296 73.9176 -169.9692 -51.0961 133.0348 179.0472 -103.836 5.4763 -46.2995 134.3921 -178.6453 0.74 179.4537 60.6405 -61.7752 -4.5077 116.1752 -125.6573 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 38 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. NBasis= 456 RedAO= T EigKep= 1.70D-04 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Berny optimization. saddle point Step number 13 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00125 0.00117 0.00183 0.00351 0.00366 0.00415 0.00473 0.00520 0.01120 0.01301 0.01480 0.01531 0.01647 0.01823 0.01853 0.01893 0.01939 0.02144 0.02203 0.02257 0.02427 0.02608 0.02734 0.03126 0.03279 0.03378 0.03773 0.04002 0.04269 0.04472 0.04528 0.04647 0.05508 0.05774 0.05914 0.07399 0.07755 0.08050 0.08093 0.08160 0.08399 0.08658 0.08723 0.09314 0.10441 0.10964 0.11033 0.11575 0.11821 0.12190 0.12474 0.12570 0.13195 0.13444 0.13842 0.14609 0.15812 0.16069 0.16757 0.17662 0.18354 0.18912 0.19084 0.19326 0.19653 0.20381 0.22124 0.23004 0.23425 0.24849 0.26557 0.27470 0.27693 0.28761 0.30658 0.31732 0.32652 0.33350 0.33631 0.34084 0.34233 0.34655 0.34824 0.34899 0.34992 0.35168 0.35354 0.35637 0.35639 0.35845 0.35979 0.36185 0.36316 0.36364 0.36446 0.37021 0.37173 0.38322 0.39649 0.42829 0.44836 0.46792 0.47429 0.50888 0.51086 0.58847 0.73916 0.81828 R24 D82 D90 D95 D81 1 0.35832 -0.28702 -0.27855 -0.25798 -0.24673 D89 D86 R12 D85 A48 1 2 3 0.00086450 0.00000119 0.00000000 0.00001661 0.00001657 0.00001657 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 R37 R38 R39 R40 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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.61353 2.63848 2.04850 2.64727 2.04768 2.63250 2.55904 2.64825 2.04359 2.62940 2.85802 6.92650 2.04888 2.96239 2.06497 2.06026 2.67861 2.88681 2.89555 2.65174 2.80046 2.06045 2.09227 4.67069 2.06403 2.35604 2.28558 2.50391 2.68264 2.05876 2.06115 2.06246 1.83876 2.05585 2.06809 2.06707 2.76329 2.05709 2.05525 2.05276 2.10362 2.08654 2.09303 2.08841 2.12494 2.06980 2.09512 2.02106 2.16700 2.09649 2.10378 2.08283 2.08547 2.10196 2.09561 2.09703 2.03187 2.09768 1.27289 2.08845 1.42222 2.00248 1.90282 1.90078 1.86537 1.92788 1.85879 2.00613 1.94621 1.93213 1.89908 1.80740 1.86303 2.18413 2.11455 1.86944 1.93421 1.86038 1.79603 1.87699 1.39679 1.93990 2.49618 0.84794 1.53148 2.07272 2.12745 1.77471 1.53469 2.07418 1.70663 2.17085 1.95893 2.15334 2.05572 1.92109 1.90092 1.92217 1.90275 1.91198 1.90469 1.90513 1.84967 1.93921 1.94079 1.91023 1.90909 1.91362 2.10851 1.90905 1.84636 1.84591 1.95456 1.95871 1.94223 -0.01533 3.13545 3.12886 -0.00356 0.00784 -1.47239 -3.14112 -3.13636 1.66660 -0.00212 0.00437 -3.13736 3.13708 -0.00466 0.01403 -3.14145 -3.12740 0.00030 -3.11965 0.02180 -0.02145 3.13828 3.13387 0.01042 0.01059 1.94952 -3.12369 3.13411 -1.21014 -0.00016 -0.96950 1.12138 -3.14023 2.19033 -2.00198 0.01960 1.37456 2.83434 -0.81329 -2.28178 -0.64534 0.81444 -2.83318 1.98151 -2.82187 -1.36209 1.27347 -0.19502 -0.12953 -2.30136 1.91041 -2.24110 1.87026 -0.20116 2.02680 -0.14502 -2.21644 -1.18710 1.00931 2.98638 2.14398 -1.00857 -0.08677 3.04387 -2.02697 1.10367 1.01335 -1.07179 3.12323 -3.11084 1.08721 -1.00095 -1.10783 3.09021 1.00205 -0.26039 -2.39599 1.84458 1.31214 -0.64144 -2.42339 0.86227 -2.83114 1.49846 -0.28348 3.00218 -0.85868 -2.81226 1.68898 -1.30854 -0.15572 1.21270 -2.99499 -0.91731 2.50651 3.11436 -1.66689 0.11695 -0.78841 2.36532 -3.12175 0.00902 3.12191 1.04843 -1.08831 -0.10655 2.00168 -2.21945 0.00000 -0.00000 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0.00039 -0.00030 -0.00001 -0.00022 0.00029 -0.00040 -0.00007 -0.00028 0.00023 -0.00047 -0.00014 -0.00014 -0.00013 -0.00016 -0.00017 -0.00016 -0.00016 -0.00017 -0.00016 -0.00011 -0.00012 -0.00013 0.00036 0.00037 0.00037 0.00037 0.00038 0.00038 0.00005 0.00004 0.00005 0.00005 0.00004 0.00004 0.00006 0.00005 0.00006 0.00023 0.00012 0.00022 -0.00016 -0.00014 -0.00060 -0.00059 -0.00001 0.00002 -0.00045 -0.00043 -0.00017 -0.00015 -0.00061 -0.00060 0.00022 0.00016 0.00011 0.00012 0.00001 0.00049 0.00008 0.00051 -0.00025 -0.00026 0.00010 0.00010 0.00004 0.00004 0.00004 -0.00310 -0.00313 -0.00314 2.61353 2.63848 2.04850 2.64728 2.04767 2.63250 2.55904 2.64825 2.04360 2.62940 2.85801 6.92615 2.04888 2.96237 2.06497 2.06025 2.67860 2.88679 2.89555 2.65169 2.80044 2.06047 2.09230 4.67159 2.06402 2.35605 2.28557 2.50392 2.68264 2.05876 2.06115 2.06246 1.83876 2.05585 2.06809 2.06707 2.76330 2.05708 2.05526 2.05275 2.10362 2.08654 2.09303 2.08841 2.12494 2.06980 2.09512 2.02106 2.16701 2.09649 2.10380 2.08282 2.08548 2.10197 2.09559 2.09703 2.03193 2.09766 1.27317 2.08848 1.42192 2.00249 1.90284 1.90076 1.86537 1.92788 1.85880 2.00612 1.94619 1.93215 1.89910 1.80740 1.86301 2.18423 2.11464 1.86951 1.93420 1.86037 1.79598 1.87687 1.39680 1.93983 2.49584 0.84813 1.53127 2.07268 2.12746 1.77522 1.53442 2.07422 1.70645 2.17087 1.95892 2.15334 2.05572 1.92110 1.90093 1.92216 1.90275 1.91198 1.90469 1.90513 1.84967 1.93920 1.94079 1.91023 1.90909 1.91362 2.10858 1.90905 1.84640 1.84586 1.95452 1.95876 1.94223 -0.01532 3.13547 3.12885 -0.00355 0.00782 -1.47278 -3.14115 -3.13636 1.66622 -0.00215 0.00438 -3.13734 3.13707 -0.00465 0.01403 -3.14147 -3.12743 0.00026 -3.11970 0.02176 -0.02145 3.13831 3.13388 0.01045 0.01060 1.94976 -3.12365 3.13410 -1.20994 -0.00015 -0.96986 1.12104 -3.14057 2.19001 -2.00228 0.01930 1.37465 2.83422 -0.81290 -2.28208 -0.64535 0.81422 -2.83290 1.98110 -2.82194 -1.36237 1.27370 -0.19549 -0.12967 -2.30150 1.91028 -2.24126 1.87009 -0.20131 2.02664 -0.14520 -2.21660 -1.18720 1.00919 2.98625 2.14434 -1.00820 -0.08640 3.04424 -2.02660 1.10404 1.01340 -1.07175 3.12328 -3.11079 1.08724 -1.00091 -1.10777 3.09027 1.00212 -0.26016 -2.39587 1.84480 1.31197 -0.64158 -2.42399 0.86169 -2.83115 1.49848 -0.28393 3.00174 -0.85885 -2.81240 1.68837 -1.30914 -0.15550 1.21286 -2.99488 -0.91719 2.50651 3.11485 -1.66681 0.11746 -0.78867 2.36507 -3.12164 0.00913 3.12195 1.04847 -1.08826 -0.10965 1.99855 -2.22259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.005478 0.000864 0.000450 0.000300 0.001800 0.001200 YES YES NO YES 1.878191e-08 Optimization completed on the basis of negligible forces. -- 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 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 13 16 20 20 20 23 29 29 29 33 34 34 34 2 6 14 3 15 4 16 5 17 6 7 11 28 8 18 19 9 13 20 10 11 21 22 12 27 33 13 23 29 24 25 26 38 30 31 32 34 35 36 37 1.383 1.3962 1.084 1.4009 1.0836 1.3931 1.3542 1.4014 1.0814 1.3914 1.5124 3.6653 1.0842 1.5676 1.0927 1.0902 1.4175 1.5276 1.5323 1.4032 1.4819 1.0903 1.1072 2.4716 1.0922 1.2468 1.2095 1.325 1.4196 1.0894 1.0907 1.0914 0.973 1.0879 1.0944 1.0938 1.4623 1.0886 1.0876 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 11 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 6 6 10 10 10 12 12 27 11 8 8 12 3 8 8 8 24 24 25 13 16 16 16 30 30 31 11 33 33 33 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 13 13 13 16 20 20 20 20 20 20 23 29 29 29 29 29 29 33 34 34 34 34 34 34 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 28 11 28 28 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 12 27 33 12 27 33 27 33 33 13 12 23 23 29 24 25 26 25 26 26 38 30 31 32 31 32 32 34 35 36 37 36 37 37 120.5283 119.5499 119.9217 119.657 121.7499 118.591 120.0414 115.7984 124.1601 120.1202 120.5379 119.3371 119.4888 120.4335 120.0696 120.151 116.4175 120.1882 72.9315 119.6594 81.4873 114.7339 109.0236 108.9069 106.8776 110.4597 106.501 114.9425 111.5095 110.7027 108.8091 103.5565 106.7435 125.1415 121.155 107.111 110.822 106.5922 102.9052 107.5439 80.03 111.1478 143.0204 48.5832 87.7474 118.7583 121.8942 101.6833 87.9311 118.842 97.7828 124.3808 112.2387 123.3774 117.784 110.0701 108.9149 110.1321 109.0197 109.5485 109.1307 109.156 105.9784 111.1084 111.1992 109.4482 109.3828 109.6424 120.8089 109.3807 105.7888 105.7626 111.9879 112.2255 111.2818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 6 6 14 14 2 2 2 14 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 4 7 7 7 4 4 4 6 6 6 1 1 1 1 5 5 5 5 28 28 28 28 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 9 21 21 21 21 22 22 22 22 6 10 27 33 6 10 12 27 11 11 8 12 3 3 3 11 11 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 13 13 16 16 16 33 33 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 33 33 33 33 13 13 23 23 29 29 29 34 34 3 15 3 15 5 11 28 5 11 28 4 16 4 16 5 17 5 17 29 29 6 7 6 7 1 11 28 1 11 28 8 18 19 8 18 19 10 12 27 33 10 12 27 33 10 12 27 33 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 12 27 33 6 12 27 33 6 12 27 33 13 13 13 13 34 34 34 34 8 23 38 38 30 31 32 35 36 -0.8781 179.6478 179.2703 -0.2037 0.449 -84.3615 -179.9727 -179.7001 95.4894 -0.1217 0.2506 -179.7577 179.7412 -0.2671 0.804 -179.9921 -179.187 0.0169 -178.7425 1.2488 -1.2287 179.8102 179.5578 0.5967 0.6066 111.6994 -178.974 179.5715 -69.3357 -0.0091 -55.5483 64.2502 -179.9218 125.4966 -114.7048 1.1232 78.7564 162.3957 -46.5979 -130.7364 -36.9751 46.6641 -162.3295 113.5321 -161.6812 -78.0419 72.9644 -11.174 -7.4217 -131.858 109.4586 -128.4058 107.1579 -11.5255 116.127 -8.3093 -126.9927 -68.0156 57.8294 171.1072 122.8408 -57.7867 -4.9718 174.4006 -116.1371 63.2354 58.0606 -61.4091 178.9481 -178.2379 62.2924 -57.3504 -63.4741 177.0562 57.4134 -14.9192 -137.28 105.6865 75.1799 -36.752 -138.8501 49.4045 -162.2124 85.8556 -16.2424 172.0121 -49.1985 -161.1305 96.7715 -74.974 -8.9221 69.4829 -171.6003 -52.5582 143.6124 178.4394 -95.5059 6.7007 -45.1727 135.523 -178.8629 0.5168 178.8722 60.0704 -62.3554 -6.1048 114.6878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 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 0 0 0 0 248.1468000000001 AuxInfo=1/0/N:20,34,29,1,6,2,11,10,4,7,5,3,13,8,23,12,33,16,9/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:38C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHHCHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s6;s16;s29;s29;s29;s11;s33;s34;s34;s34;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.383017 0.000000 2.406566 1.400775 0.000000 2.782137 2.419902 1.393016 0.000000 2.416376 2.798190 2.421842 1.401170 0.000000 1.396317 2.413312 2.785208 2.411637 1.391390 0.000000 3.802648 4.310476 3.809556 2.529299 1.512364 2.516763 0.000000 4.865130 5.176316 4.454948 3.141213 2.594424 3.696879 1.568274 0.000000 4.694696 4.764686 3.982142 2.904516 2.785041 3.820103 2.508382 1.419786 0.000000 4.506594 4.681574 4.217706 3.476703 3.226043 3.816347 3.289709 2.504099 1.395850 0.000000 4.417120 4.985776 4.894608 4.205884 3.494546 3.630688 3.463297 3.026120 2.519610 1.469177 0.000000 6.268486 6.815907 6.364324 5.237269 4.487552 5.113791 3.540379 2.423732 2.706955 2.759979 2.543461 0.000000 5.800830 6.343118 5.810084 4.556174 3.754403 4.539045 2.559490 1.526092 2.406962 2.959024 2.937673 1.207578 0.000000 1.084036 2.136819 3.388449 3.866141 3.397283 2.153086 4.668567 5.767516 5.619195 5.269433 4.947589 6.940637 6.550153 0.000000 2.159599 1.083568 2.142327 3.391345 3.881506 3.405954 5.393798 6.222616 5.711362 5.526767 5.831423 7.801303 7.386365 2.487634 0.000000 3.607891 2.334411 1.354439 2.427555 3.688387 4.137282 4.956534 5.396661 4.758622 5.034820 5.922260 7.337159 6.820640 4.469963 2.523733 0.000000 3.863617 3.404235 2.154908 1.081509 2.147883 3.387569 2.719598 2.938813 2.702838 3.613234 4.596717 5.189642 4.456568 4.947613 4.286747 2.710328 0.000000 4.386013 4.773912 4.140666 2.838013 2.134437 3.186050 1.092728 2.156956 3.239451 4.241754 4.537081 4.289437 3.164798 5.269716 5.833628 5.169801 2.799133 0.000000 3.964305 4.773783 4.553808 3.413161 2.132145 2.569977 1.090138 2.199775 3.213169 3.703013 3.428128 3.459716 2.546124 4.636254 5.840690 5.799796 3.766616 1.749387 0.000000 5.965883 6.052978 5.066354 3.715887 3.578397 4.870758 2.548997 1.531768 2.321422 3.669727 4.461358 3.374382 2.455568 6.948800 7.067931 5.755673 3.077882 2.467867 3.320225 0.000000 5.514254 5.595067 5.079829 4.409701 4.295683 4.898335 4.264170 3.215292 2.034586 1.093860 2.055343 2.896379 3.414324 6.241080 6.358252 5.723834 4.399172 5.160310 4.668891 4.143106 0.000000 3.878958 3.867970 3.496111 3.097432 3.102566 3.519041 3.657213 3.231398 2.057763 1.109840 2.013862 3.843393 3.945843 4.628336 4.603859 4.238053 3.414091 4.589523 4.143461 4.341869 1.760409 0.000000 6.416275 7.075806 6.581380 5.266620 4.331931 5.054155 2.897421 2.367462 3.581643 4.240258 4.061695 2.233615 1.326878 7.114669 8.149411 7.644057 5.158277 3.162314 2.608860 2.867424 4.740587 5.168276 0.000000 6.441716 6.649085 5.729234 4.346418 4.028577 5.249626 2.765902 2.163541 3.286008 4.570936 5.147076 3.788372 2.715378 7.382111 7.690786 6.480328 3.771075 2.355647 3.334740 1.089593 5.092690 5.272065 2.585971 0.000000 5.730307 5.595177 4.455306 3.178473 3.424111 4.806226 2.776599 2.148427 2.553668 3.942184 4.925944 4.289120 3.409164 6.774249 6.553047 4.972340 2.326954 2.532225 3.752733 1.090950 4.465303 4.367428 3.870764 1.775198 0.000000 6.791127 6.821488 5.794604 4.514447 4.471589 5.736358 3.501879 2.165516 2.550452 3.791840 4.685506 3.275605 2.661675 7.769857 7.801644 6.368284 3.809074 3.544180 4.192218 1.091428 3.973214 4.574229 3.199636 1.781923 1.778323 0.000000 5.095692 5.665282 5.699186 5.165605 4.513897 4.482233 4.548156 4.055933 3.441127 2.195134 1.093048 3.083542 3.769001 5.473943 6.395859 6.656615 5.577949 5.623962 4.435204 5.438096 2.323823 2.570450 4.868889 6.138311 5.927134 5.534913 0.000000 2.155972 3.394409 3.869577 3.394497 2.145736 1.084409 2.711003 3.935400 4.283402 4.192364 3.640867 4.983001 4.441153 2.482577 4.303848 5.221395 4.281895 3.407048 2.302593 5.213838 5.251403 4.087727 4.780234 5.450641 5.345216 6.072854 4.422287 0.000000 4.780758 3.637428 2.375147 2.799651 4.200285 5.010226 5.157761 5.314721 4.664741 5.214440 6.345721 7.354418 6.800114 5.735410 3.940897 1.419543 2.494666 5.213669 6.147641 5.308176 5.762091 4.595147 7.614556 6.058534 4.380876 5.796444 7.127677 6.072627 0.000000 5.604553 4.346053 3.249595 3.864531 5.260467 5.987355 6.245662 6.361305 5.638119 6.114860 7.278438 8.343005 7.834830 6.482097 4.410607 2.012193 3.573772 6.282820 7.232397 6.288261 6.565472 5.431021 8.673242 7.045500 5.330405 6.699411 7.992787 7.063387 1.087922 0.000000 5.002128 3.998786 2.694077 2.777921 4.110018 5.051204 4.897785 4.746681 3.918826 4.467150 5.731167 6.623072 6.173844 5.997468 4.431862 2.081628 2.282141 5.069283 5.913992 4.720836 4.881795 3.928074 7.093302 5.593572 3.862470 5.052821 6.474742 6.069628 1.094344 1.781514 0.000000 5.010169 4.006769 2.702260 2.790176 4.128085 5.064028 4.911333 5.180921 4.805884 5.590501 6.685361 7.412386 6.704567 6.001652 4.435551 2.081713 2.294467 4.742072 5.927490 4.967586 6.214598 5.131406 7.357311 5.568257 3.956277 5.553368 7.570842 6.079852 1.093895 1.780587 1.788447 0.000000 3.973207 4.826629 4.889494 4.120278 3.056235 2.966249 2.893096 2.945244 2.982597 2.395468 1.245667 2.729948 2.777242 4.422956 5.744048 6.090133 4.644709 3.960977 2.527235 4.473606 3.196482 2.838544 3.587078 4.940934 4.983569 4.921704 2.015672 2.676679 6.624428 7.624314 6.167729 6.818274 0.000000 4.624505 5.706863 6.035287 5.386324 4.200532 3.728003 4.016817 4.247275 4.426474 3.748915 2.361173 3.556310 3.750286 4.760208 6.536035 7.286596 6.008006 4.999772 3.325837 5.745142 4.392324 4.121070 4.245932 6.058727 6.333414 6.186833 2.549863 3.062592 7.953408 8.941291 7.560233 8.146556 1.462434 0.000000 5.242579 6.242176 6.609144 6.066554 5.009381 4.529384 4.917891 4.928897 4.870031 3.936837 2.468980 3.859421 4.345904 5.302767 6.980017 7.784955 6.674542 5.945425 4.329729 6.422282 4.358409 4.272604 4.977672 6.832096 7.022856 6.727379 2.163900 3.971187 8.463002 9.400147 7.997133 8.769148 2.092264 1.088345 0.000000 5.372381 6.480588 6.703572 5.887677 4.618854 4.302158 4.087586 4.272401 4.738838 4.292166 2.997056 3.346374 3.477944 5.553587 7.374549 7.978256 6.404703 4.950992 3.235957 5.663770 4.890829 4.856398 3.672787 5.806034 6.384128 6.087977 3.261071 3.530656 8.543184 9.571467 8.134057 8.624012 2.045004 1.087517 1.803412 0.000000 4.035756 5.257338 5.800904 5.310926 4.084514 3.282689 4.157752 4.741173 4.950154 4.323653 3.049997 4.491217 4.492288 3.984338 6.023500 7.093808 6.079634 5.081368 3.422331 6.237286 5.098248 4.470537 4.888905 6.511205 6.703698 6.816883 3.302304 2.471104 7.914421 8.886043 7.663225 8.095122 2.045760 1.086651 1.806307 1.795222 0.000000 7.134208 7.869065 7.444861 6.161201 5.178712 5.776522 3.795111 3.218165 4.285376 4.756265 4.391399 2.312470 1.883574 7.756588 8.931212 8.525793 6.083604 4.110053 3.363794 3.720253 5.124966 5.745926 0.972798 3.431677 4.765485 3.865643 5.032209 5.386665 8.519023 9.571903 7.956017 8.299907 3.938491 4.337060 4.955408 3.597848 5.081443 0.000000 0.6073305 0.2837036 0.2368036 -10.73489 -10.70721 -10.64481 -10.64466 -10.63698 -10.61316 -10.58604 -10.56647 -10.56017 -10.55247 -10.54717 -10.54570 -10.54521 -10.54514 -1.33187 -1.27342 -1.20868 -1.19941 -1.17355 -0.97672 -0.95723 -0.92321 -0.87980 -0.85514 -0.85066 -0.80970 -0.78635 -0.77411 -0.76014 -0.70791 -0.69272 -0.67732 -0.67300 -0.65327 -0.63530 -0.61442 -0.60856 -0.59842 -0.58334 -0.56906 -0.56563 -0.55895 -0.55251 -0.54514 -0.53988 -0.52605 -0.51023 -0.50680 -0.49945 -0.48852 -0.48690 -0.47620 -0.47015 -0.46209 -0.45261 -0.44840 -0.43539 -0.42845 -0.42581 -0.41665 -0.39909 -0.39420 -0.38628 -0.36315 -0.31520 -0.28615 -0.07647 0.00530 0.02548 0.03304 0.04294 0.06085 0.07521 0.07656 0.08811 0.09851 0.10709 0.11071 0.12186 0.12655 0.12854 0.13215 0.13670 0.14576 0.15363 0.15886 0.16063 0.16444 0.16826 0.17398 0.19104 0.19679 0.19831 0.21933 0.24299 0.24784 0.26232 0.27316 0.28020 0.28260 0.29701 0.30007 0.30646 0.31383 0.32569 0.33872 0.34961 0.35351 0.36047 0.36500 0.37147 0.38068 0.38834 0.39242 0.40394 0.40636 0.41192 0.42256 0.42521 0.43815 0.45047 0.46077 0.46431 0.46817 0.47686 0.48625 0.48965 0.49676 0.50477 0.51498 0.52217 0.52560 0.53108 0.54646 0.55197 0.55816 0.56182 0.56706 0.56981 0.57734 0.58463 0.59324 0.59864 0.60310 0.61086 0.61171 0.62247 0.62808 0.63254 0.63711 0.63891 0.64286 0.64758 0.65597 0.65934 0.66090 0.67376 0.68348 0.69270 0.69847 0.70027 0.70612 0.71290 0.72988 0.73936 0.74831 0.75537 0.76776 0.77682 0.79019 0.80723 0.82325 0.83300 0.84788 0.86222 0.87269 0.88487 0.89748 0.90285 0.93112 0.93633 0.96194 0.97173 0.97789 0.98660 0.98998 1.01347 1.02291 1.03064 1.04502 1.05321 1.07293 1.09125 1.10607 1.11043 1.12586 1.14095 1.15275 1.16853 1.17884 1.19560 1.21759 1.22318 1.24412 1.25645 1.26562 1.28588 1.29884 1.30605 1.31910 1.33101 1.35277 1.36437 1.38782 1.39956 1.40842 1.41617 1.42569 1.44234 1.44651 1.45380 1.45564 1.47401 1.48182 1.48846 1.49059 1.49594 1.49681 1.51026 1.51485 1.51840 1.52493 1.53453 1.54727 1.55249 1.55656 1.57355 1.58088 1.58465 1.59378 1.59866 1.60884 1.61796 1.62177 1.62654 1.63325 1.65266 1.66374 1.66982 1.67043 1.68122 1.68356 1.69583 1.71188 1.71580 1.72176 1.72959 1.73522 1.75290 1.76002 1.76641 1.78614 1.79137 1.79678 1.80902 1.81482 1.83900 1.85478 1.85738 1.87349 1.88654 1.89202 1.90985 1.91294 1.93170 1.93428 1.94561 1.95543 1.96304 1.96883 1.97775 1.98507 1.99611 2.00888 2.01438 2.02293 2.03389 2.05444 2.07184 2.07989 2.09295 2.11133 2.11445 2.12661 2.15362 2.16407 2.18205 2.18738 2.18928 2.22183 2.23712 2.27328 2.30016 2.30345 2.32348 2.35310 2.35446 2.36517 2.37435 2.39644 2.40280 2.41237 2.43002 2.43752 2.44537 2.45185 2.46071 2.46735 2.47839 2.48736 2.50512 2.51445 2.51732 2.53025 2.54982 2.55267 2.57989 2.59194 2.59649 2.60540 2.61271 2.61938 2.62465 2.63970 2.64368 2.66024 2.67259 2.67885 2.68288 2.70152 2.72047 2.73688 2.75166 2.77507 2.78197 2.80253 2.81473 2.83532 2.85214 2.85758 2.87309 2.88496 2.90348 2.91713 2.93081 2.94669 2.96797 2.97541 2.98196 3.00765 3.01085 3.04487 3.05131 3.07643 3.08437 3.09797 3.11275 3.12066 3.12873 3.14440 3.15841 3.17911 3.21076 3.22822 3.23989 3.26135 3.30082 3.30601 3.31912 3.35702 3.37683 3.39908 3.41366 3.44616 3.45715 3.46708 3.49667 3.54652 3.61191 3.64594 3.65666 3.68233 3.72544 3.78792 3.80350 3.80781 3.81401 3.81657 3.82935 3.84495 3.85071 3.85391 3.88358 3.93498 3.98482 4.03049 4.04029 4.10672 4.13426 4.16326 4.19578 4.22053 4.23374 4.25223 4.36016 4.40067 4.86252 4.93063 5.01763 5.02234 5.08373 5.17862 5.21361 5.31212 5.38124 5.40062 5.40504 5.63934 5.76061 5.86001 5.86400 5.91695 23.60334 23.75793 23.80070 23.85965 23.88851 23.90527 23.95492 23.96415 23.98662 24.01242 24.02541 24.14864 24.16862 24.25679 49.90959 49.94447 50.03069 50.04413 50.11064 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C C C C O C C O C H H O H H H C H H O H H H H H C H H H O C H H H H -0.155425 -0.146831 0.168261 -0.129370 -0.152444 -0.132472 -0.245890 -0.080965 -0.368100 -0.047190 0.218229 -0.402866 0.473023 0.154517 0.159086 -0.381028 0.185387 0.212118 0.181256 -0.322818 0.220365 0.234141 -0.354334 0.172287 0.176631 0.166586 0.252148 0.157248 -0.230456 0.168625 0.151349 0.155289 -0.208497 -0.178653 0.191463 0.207814 0.210020 0.321496 1.00000 -9.1159 5.7244 -0.6890 10.7863 -84.9028 -75.6428 -100.9690 -18.0698 -10.8315 1.3143 2.2687 11.5287 -13.7975 -18.0698 -10.8315 1.3143 -122.8237 75.7673 -84.2691 -41.5417 13.5690 -0.9709 -26.4734 33.0754 -14.4273 14.4393 -3442.1428 -1388.2480 -821.7876 -83.9507 -233.7390 -136.8428 -93.1252 -18.3367 -133.9954 -674.2630 -744.1534 -353.3819 5.1051 -7.2134 -46.9224 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 0 0 0 0 248.1468000000001 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4.634698 5.839519 5.799357 3.768314 1.749130 0.000000 5.959945 6.041785 5.051741 3.703090 3.573827 4.868459 2.550218 1.532260 2.318452 3.686686 4.440491 3.387191 2.455639 6.944270 7.055383 5.737403 3.062382 2.469605 3.325934 0.000000 5.315744 5.350755 4.841613 4.234779 4.175727 4.759244 4.237826 3.264277 2.014513 1.090345 2.075530 3.113729 3.571644 6.045780 6.090641 5.460995 4.254225 5.143060 4.663941 4.208443 0.000000 3.577291 3.601475 3.268244 2.872769 2.829227 3.209894 3.445588 3.144720 2.073515 1.107183 2.038358 3.869376 3.909978 4.337517 4.365911 4.077958 3.266342 4.390193 3.914333 4.297911 1.772709 0.000000 6.450567 7.099051 6.593281 5.276175 4.355575 5.090938 2.916241 2.370959 3.572225 4.278930 4.031757 2.231996 1.325010 7.154828 8.172256 7.647669 5.156592 3.165182 2.645182 2.853048 4.895596 5.104164 0.000000 6.438443 6.641777 5.718940 4.336479 4.025247 5.249045 2.768205 2.163432 3.282539 4.583512 5.118722 3.797179 2.711969 7.380295 7.682747 6.467590 3.758771 2.355673 3.344276 1.089448 5.173911 5.197312 2.566615 0.000000 5.720314 5.580896 4.438641 3.163781 3.417359 4.800222 2.778582 2.149650 2.561480 3.939097 4.918683 4.301281 3.410187 6.765064 6.537461 4.953201 2.310076 2.538744 3.757849 1.090713 4.469817 4.310459 3.860168 1.775120 0.000000 6.784675 6.807700 5.776271 4.499845 4.467168 5.734557 3.502446 2.165679 2.538425 3.840551 4.660545 3.296368 2.662417 7.765219 7.785568 6.343653 3.790855 3.545295 4.196792 1.091407 4.086604 4.602855 3.177210 1.781510 1.777942 0.000000 5.242352 5.810238 5.808740 5.236149 4.573717 4.585197 4.529325 3.990728 3.400298 2.224102 1.092237 2.897456 3.643649 5.638015 6.556497 6.762173 5.616802 5.597063 4.397606 5.360756 2.337584 2.721939 4.753893 6.048112 5.883185 5.434030 0.000000 2.155781 3.394236 3.869719 3.395102 2.145841 1.084222 2.710644 3.940262 4.299647 4.099134 3.665209 4.976842 4.455155 2.482141 4.303701 5.221246 4.283147 3.402209 2.301403 5.215843 5.157147 3.793527 4.827160 5.454155 5.342885 6.076278 4.508897 0.000000 4.780859 3.637186 2.375135 2.800155 4.200791 5.010862 5.158943 5.296589 4.657395 5.112079 6.360543 7.331214 6.782191 5.735473 3.940156 1.419590 2.494516 5.231326 6.148356 5.285267 5.511726 4.486211 7.604508 6.044409 4.360352 5.762347 7.186351 6.073186 0.000000 5.604206 4.345413 3.249419 3.864949 5.260764 5.987627 6.246769 6.341766 5.627202 6.012218 7.291891 8.316504 7.814346 6.481647 4.409336 2.012222 3.573681 6.301668 7.232916 6.264373 6.299001 5.345738 8.660393 7.031046 5.310030 6.662505 8.054270 7.063556 1.087909 0.000000 4.993184 3.990803 2.689787 2.776764 4.104982 5.043170 4.892930 4.723936 3.903274 4.372033 5.731400 6.592963 6.148532 5.987358 4.423264 2.081325 2.287200 5.083205 5.905224 4.699551 4.633743 3.869463 7.073046 5.580620 3.849403 5.020206 6.504920 6.060328 1.094388 1.781588 0.000000 5.019881 4.014646 2.706725 2.792692 4.134865 5.074014 4.919410 5.165060 4.799879 5.495662 6.699458 7.393513 6.689437 6.012466 4.443045 2.082011 2.289786 4.766496 5.938748 4.941880 5.999200 4.999931 7.349849 5.553049 3.929196 5.514759 7.617641 6.091070 1.093848 1.780428 1.788572 0.000000 3.993421 4.849038 4.917831 4.155605 3.090624 2.990490 2.918234 2.981366 3.020907 2.388088 1.246763 2.727791 2.807691 4.435483 5.762603 6.116088 4.682369 3.982503 2.532000 4.510068 3.227320 2.719402 3.634767 4.972880 5.022079 4.958259 2.015246 2.690665 6.645868 7.642321 6.178664 6.848754 0.000000 4.775143 5.845110 6.147166 5.474802 4.288751 3.856798 4.044391 4.242283 4.437467 3.747098 2.357997 3.450827 3.696354 4.924969 6.681115 7.392115 6.073566 5.017032 3.334821 5.732052 4.429070 4.049670 4.208228 6.034430 6.342886 6.158258 2.543500 3.191983 8.029602 9.018265 7.608879 8.225389 1.462269 0.000000 5.462808 6.447276 6.764861 6.175892 5.113306 4.698702 4.930099 4.885275 4.852646 3.944825 2.464988 3.671462 4.226146 5.556756 7.204835 7.934365 6.745276 5.944594 4.321944 6.361229 4.389031 4.288083 4.864774 6.753961 6.998514 6.638549 2.156012 4.135848 8.562186 9.503726 8.058391 8.862092 2.092761 1.088566 0.000000 5.445724 6.540628 6.733345 5.891496 4.622726 4.349345 4.034754 4.207953 4.701997 4.285994 2.987062 3.242701 3.386450 5.650445 7.446119 8.003467 6.386323 4.877071 3.170501 5.583895 4.973683 4.757748 3.584478 5.708207 6.318349 6.006060 3.246827 3.586229 8.539509 9.570248 8.111554 8.615297 2.046102 1.087592 1.803989 0.000000 4.261844 5.468737 5.995156 5.489583 4.264684 3.500998 4.280957 4.815566 5.025203 4.320422 3.054926 4.429471 4.505350 4.211279 6.232543 7.279908 6.238483 5.205317 3.523445 6.313966 5.097304 4.367887 4.930795 6.584510 6.807546 6.868887 3.304504 2.694672 8.078954 9.049220 7.792308 8.275639 2.044804 1.086275 1.805416 1.794563 0.000000 7.166576 7.890589 7.455295 6.169526 5.199424 5.810323 3.808997 3.222177 4.273799 4.808121 4.352863 2.311500 1.883765 7.795329 8.952524 8.528137 6.081881 4.109826 3.390877 3.712113 5.314485 5.704162 0.973032 3.419647 4.759274 3.851074 4.892100 5.430442 8.507279 9.556924 7.933493 8.291383 3.975582 4.269635 4.798479 3.497570 5.080061 0.000000 0.6117277 0.2826965 0.2359571 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= 474 474 474 474 474 MxSgAt= 38 MxSgA2= 38. 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= 456 RedAO= T EigKep= 1.70D-04 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 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= 474 474 474 474 474 MxSgAt= 38 MxSgA2= 38. 1 Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. 11493 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 40265318400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.73D-14 1.00D-09 XBig12= 9.76D+01 3.81D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.73D-14 1.00D-09 XBig12= 8.62D+00 4.04D-01. 114 vectors produced by pass 2 Test12= 2.73D-14 1.00D-09 XBig12= 1.47D-01 4.45D-02. 114 vectors produced by pass 3 Test12= 2.73D-14 1.00D-09 XBig12= 1.03D-03 3.53D-03. 114 vectors produced by pass 4 Test12= 2.73D-14 1.00D-09 XBig12= 5.42D-06 1.73D-04. 114 vectors produced by pass 5 Test12= 2.73D-14 1.00D-09 XBig12= 2.36D-08 1.39D-05. 69 vectors produced by pass 6 Test12= 2.73D-14 1.00D-09 XBig12= 8.18D-11 7.98D-07. 7 vectors produced by pass 7 Test12= 2.73D-14 1.00D-09 XBig12= 2.78D-13 5.63D-08. 3 vectors produced by pass 8 Test12= 2.73D-14 1.00D-09 XBig12= 1.23D-15 3.76D-09. 3 vectors produced by pass 9 Test12= 2.73D-14 1.00D-09 XBig12= 1.72D-15 4.76D-09. 1 vectors produced by pass 10 Test12= 2.73D-14 1.00D-09 XBig12= 1.31D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 767 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.287 3.532 220.951 -27.077 23.417 184.844 208.813 3.218 203.486 -24.613 16.663 183.772 -3.58648437e+00 2.25214334e+00 -2.71059820e-01 2.27287333e+02 3.53232237e+00 2.20950504e+02 -2.70772922e+01 2.34168636e+01 1.84843720e+02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 6 6 6 6 6 6 6 6 8 6 6 8 6 1 1 8 1 1 1 6 1 1 8 1 1 1 1 1 6 1 1 1 8 6 1 1 1 1 0.000092164 -0.000051040 0.000181123 0.000008066 0.000006717 0.000026953 -0.000004079 -0.000026890 0.000030274 0.000030540 -0.000005924 -0.000016532 -0.000028512 0.000082283 -0.000020764 -0.000043071 0.000148616 -0.000159793 -0.000032567 -0.000043210 -0.000039338 -0.000138574 -0.000021859 -0.000048296 0.000269212 0.000148263 0.000112905 -0.000318000 -0.000060240 -0.000084078 0.001588666 0.001602834 0.000038540 -0.001509987 -0.001593750 0.000151771 0.000015545 0.000029117 -0.000032568 -0.000016594 0.000006663 -0.000004196 -0.000001155 -0.000002469 0.000015456 -0.000013399 0.000002506 -0.000010040 0.000003471 0.000003337 -0.000015627 0.000019905 -0.000003335 -0.000010662 0.000060181 -0.000024461 0.000012477 -0.000005447 -0.000025201 0.000004060 -0.000057018 -0.000017267 0.000024684 0.000012425 0.000075302 -0.000015094 -0.000004098 0.000002628 -0.000005116 0.000008039 0.000003324 -0.000012939 0.000002935 -0.000003271 -0.000010417 0.000004226 -0.000000971 -0.000004009 0.000202987 0.000086172 -0.000041148 -0.000008431 -0.000011311 0.000034649 -0.000001445 0.000020555 0.000008609 0.000003783 0.000005419 0.000004830 0.000007899 -0.000001555 0.000002497 -0.000005745 -0.000000594 0.000006695 -0.000358165 -0.000545272 -0.000111090 0.000015001 0.000143727 -0.000037892 0.000079034 0.000039457 0.000102677 0.000105816 -0.000055129 0.000000765 0.000011220 0.000075462 -0.000074741 0.000005176 0.000011367 -0.000004627 0.001602834 0.000308713 (Enter /home/kwy/g16/l716.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -920.704661582420 -920.704663649847 -0.000002067427 -920.704663750701 -0.000000100854 -920.704663751782 -0.000000001082 -920.704663752428 -0.000000000646 -920.704663752466 -0.000000000038 -920.704663752 6 9.174027461516e+02 -5.302503275628e+03 1.878774018709e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40264838725 LenY= 40264612625 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 210.022 4.261 204.341 -23.551 16.406 182.671 (Enter /home/kwy/g16/l716.exe) PT40065.900S 2024-02-28T12:06:48.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 16 20 23 29 33 34 C C C C C C C C O C C O C O C O C O C -0.000908 0.012255 0.168261 0.056017 -0.152444 0.024776 0.147484 -0.080965 -0.368100 0.407316 0.470377 -0.402866 0.473023 -0.381028 0.192686 -0.032837 0.244807 -0.208497 0.430644 1.00000 -10.73609 -10.70948 -10.64530 -10.64189 -10.63675 -10.61360 -10.58618 -10.56715 -10.56150 -10.55275 -10.54757 -10.54613 -10.54570 -10.54536 -1.33182 -1.27603 -1.20799 -1.19973 -1.17562 -0.97683 -0.95549 -0.92302 -0.88034 -0.85547 -0.84641 -0.81019 -0.78687 -0.77515 -0.76105 -0.70756 -0.69317 -0.67785 -0.67215 -0.65390 -0.63437 -0.61590 -0.61050 -0.60218 -0.58209 -0.57100 -0.56576 -0.55801 -0.55273 -0.54520 -0.53868 -0.52672 -0.51027 -0.50689 -0.49992 -0.48905 -0.48639 -0.47634 -0.47046 -0.46212 -0.45427 -0.44888 -0.43563 -0.42959 -0.42629 -0.41593 -0.40065 -0.39375 -0.38901 -0.36445 -0.31559 -0.28638 -0.08057 0.00431 0.02367 0.03176 0.04362 0.06197 0.07510 0.07625 0.08925 0.09753 0.10786 0.11041 0.12193 0.12648 0.12971 0.13395 0.13686 0.14626 0.15360 0.15962 0.16058 0.16395 0.16950 0.17307 0.18938 0.19710 0.19898 0.21829 0.24221 0.24656 0.26034 0.26986 0.28010 0.28475 0.29702 0.29930 0.30186 0.31334 0.32202 0.33907 0.34969 0.35349 0.35896 0.36736 0.37128 0.37944 0.39051 0.39173 0.40231 0.40680 0.41512 0.42303 0.43135 0.43832 0.45559 0.45994 0.46416 0.46654 0.47590 0.48495 0.48974 0.49305 0.50274 0.51342 0.51911 0.52473 0.52828 0.54688 0.54896 0.55744 0.55973 0.56560 0.57371 0.57937 0.58566 0.59593 0.60032 0.60258 0.60937 0.61140 0.62225 0.62849 0.63425 0.63762 0.64092 0.64338 0.64856 0.65722 0.66037 0.66160 0.67050 0.68242 0.69454 0.69951 0.70147 0.70799 0.71652 0.73151 0.74749 0.74943 0.75505 0.76989 0.77752 0.79191 0.80599 0.82112 0.83109 0.84573 0.86218 0.87206 0.88584 0.90063 0.90588 0.92506 0.94228 0.95588 0.97133 0.97499 0.99006 0.99558 1.01094 1.02392 1.03300 1.04639 1.06162 1.07415 1.09060 1.10140 1.11546 1.12372 1.15238 1.15665 1.16910 1.17578 1.19444 1.21149 1.22024 1.23169 1.24687 1.26962 1.28475 1.30154 1.30430 1.31705 1.32541 1.35230 1.35980 1.38492 1.40899 1.41166 1.41402 1.42294 1.44455 1.44958 1.45732 1.45996 1.46794 1.48122 1.48565 1.49425 1.49653 1.49834 1.51139 1.51232 1.51684 1.52624 1.53492 1.54421 1.55427 1.55599 1.57250 1.57849 1.58854 1.59451 1.60015 1.60176 1.61786 1.62328 1.62771 1.62983 1.65211 1.66703 1.67403 1.67494 1.67879 1.68251 1.69576 1.70769 1.71478 1.72000 1.73729 1.74011 1.75377 1.76259 1.76751 1.77990 1.79567 1.79585 1.80837 1.81535 1.83788 1.84917 1.86139 1.86872 1.88787 1.89033 1.90908 1.91599 1.92861 1.93244 1.94189 1.95550 1.95686 1.96317 1.97557 1.98238 1.99277 2.00518 2.01215 2.02062 2.03605 2.06086 2.07356 2.08360 2.09061 2.11296 2.11474 2.12744 2.15454 2.16529 2.17877 2.19180 2.19438 2.21884 2.23728 2.27219 2.29098 2.30110 2.32099 2.35537 2.35567 2.36286 2.37606 2.39532 2.40547 2.41219 2.43750 2.44521 2.45347 2.45500 2.45978 2.46583 2.47834 2.48974 2.50263 2.50929 2.51634 2.53080 2.55182 2.55555 2.57913 2.59659 2.59690 2.60602 2.61517 2.62419 2.63766 2.64061 2.64216 2.65098 2.66914 2.68024 2.68357 2.69246 2.71955 2.73453 2.75315 2.76479 2.78326 2.79969 2.81733 2.83657 2.84599 2.85241 2.86902 2.88136 2.89856 2.91601 2.92442 2.94070 2.95420 2.96856 2.98223 3.00542 3.01555 3.03931 3.04537 3.07507 3.07788 3.09225 3.11115 3.11837 3.13288 3.14127 3.15970 3.18335 3.19359 3.22481 3.23567 3.26146 3.29450 3.30563 3.32756 3.36111 3.37075 3.39795 3.41637 3.44276 3.45567 3.46262 3.48886 3.54920 3.61441 3.64389 3.65289 3.67800 3.72092 3.78424 3.80485 3.80894 3.81517 3.82578 3.83152 3.84733 3.85054 3.85415 3.88800 3.94749 3.99780 4.03557 4.03833 4.10761 4.13381 4.15869 4.18325 4.22078 4.22832 4.24799 4.34999 4.40002 4.86171 4.92980 5.01831 5.02236 5.08139 5.17421 5.20791 5.31118 5.37129 5.39977 5.40429 5.63786 5.76355 5.84990 5.86248 5.88689 23.61045 23.76011 23.79692 23.85266 23.88130 23.90238 23.95488 23.96507 23.98659 24.01411 24.02693 24.14885 24.16790 24.25645 49.90870 49.93973 50.03078 50.04182 50.10643 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C C C C O C C O C H H O H H H C H H O H H H H H C H H H O C H H H H -0.151299 -0.148791 0.175021 -0.138045 -0.161846 -0.125539 -0.240217 -0.092093 -0.363598 -0.045624 0.209168 -0.404763 0.482281 0.155003 0.159449 -0.380490 0.185898 0.213606 0.181665 -0.323247 0.213938 0.229135 -0.351007 0.172940 0.177257 0.167491 0.253778 0.154324 -0.230597 0.168785 0.151500 0.155318 -0.202358 -0.180390 0.192081 0.208017 0.210164 0.323085 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 16 20 23 29 33 34 C C C C C C C C O C C O C O C O C O C 0.003705 0.010658 0.175021 0.047853 -0.161846 0.028785 0.155054 -0.092093 -0.363598 0.397449 0.462946 -0.404763 0.482281 -0.380490 0.194441 -0.027922 0.245006 -0.202358 0.429873 1.00000 -3.68713178e+00 2.18171307e+00 -1.56981475e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.3718 5.5454 -0.3990 10.8968 -83.0330 -76.1667 -101.7227 -18.1509 -11.2267 1.4025 3.9412 10.8074 -14.7486 -18.1509 -11.2267 1.4025 -133.2284 72.2355 -81.7285 -42.6089 16.8583 -0.5769 -26.1058 31.7789 -14.2547 15.0559 -3446.9803 -1386.3838 -811.8177 -72.2082 -221.9576 -123.9633 -88.7602 -12.9055 -132.9126 -668.4991 -745.3689 -350.6736 7.4124 -4.9427 -43.1204 0 -920.7046638 5.063E-9 8.935E-6 2.9301504,8.0350405,-10.9651909,-13.4947125,-8.3467924,1.0426974 C01 [X(C14H19O5)] -3.6783955 2.3684535 -0.4698268 0.|0.|0.|0.|0.|0. -0.000001437 -0.000002951 0.000006936 0.000001014 -0.000006922 0.000012142 0.000000817 -0.000007450 0.000012620 -0.000003002 -0.000003705 0.000007255 -0.000004010 -0.000001468 0.000000135 -0.000003653 0.000002135 0.000003078 -0.000008452 0.000003073 -0.000000726 -0.000003051 0.000001938 -0.000005589 0.000003881 0.000000515 0.000003328 0.000008341 0.000000920 -0.000009146 -0.000008680 -0.000005047 -0.000009623 0.000004693 0.000006983 -0.000017428 -0.000001419 0.000005307 -0.000007654 -0.000000474 -0.000003116 0.000005608 0.000002875 -0.000009838 0.000015492 0.000002208 -0.000011124 0.000018475 -0.000003258 -0.000005177 0.000010011 -0.000012447 0.000003178 0.000000717 -0.000007678 0.000005313 -0.000005128 -0.000007009 0.000002392 -0.000001224 0.000016321 -0.000002058 -0.000003065 0.000011652 -0.000002585 0.000002466 -0.000008319 0.000012053 -0.000013704 -0.000010974 0.000004805 -0.000002238 -0.000006219 0.000000304 0.000004131 -0.000002669 0.000002421 -0.000002742 0.000017903 0.000003953 -0.000015052 -0.000003647 0.000004993 -0.000001291 0.000001802 -0.000012050 0.000019728 0.000003566 -0.000015217 0.000024195 0.000004561 -0.000010688 0.000016111 -0.000003747 -0.000010525 0.000020409 0.000015598 0.000004769 -0.000006955 0.000003041 0.000008542 -0.000017222 0.000009414 0.000005810 -0.000015546 -0.000002105 0.000010575 -0.000019444 0.000002037 0.000007829 -0.000011884 -0.000007473 0.000012112 -0.000017177 248.1468000000001 AuxInfo=1/0/N:20,34,29,1,6,2,11,10,4,7,5,3,13,8,23,12,33,16,9/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:38C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHHCHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s6;s16;s29;s29;s29;s11;s33;s34;s34;s34;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 RM062X 6-311G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.1468000000001 AuxInfo=1/0/N:20,34,29,1,6,2,11,10,4,7,5,3,13,8,23,12,33,16,9/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:38C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHHCHHHOCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s6;s16;s29;s29;s29;s11;s33;s34;s34;s34;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 35 36 37 38 12 12 12 12 12 12 12 12 16 12 12 16 12 1 1 16 1 1 1 12 1 1 16 1 1 1 1 1 12 1 1 1 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 0 1 1 1 0 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "newdata_alt_TS1_3.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 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 13 16 20 20 20 23 29 29 29 33 34 34 34 2 6 14 3 15 4 16 5 17 6 7 11 28 8 18 19 9 13 20 10 11 21 22 12 27 33 13 23 29 24 25 26 38 30 31 32 34 35 36 37 1.383 1.3962 1.084 1.4009 1.0836 1.3931 1.3542 1.4014 1.0814 1.3914 1.5124 3.6653 1.0842 1.5676 1.0927 1.0902 1.4175 1.5276 1.5323 1.4032 1.4819 1.0903 1.1072 2.4716 1.0922 1.2468 1.2095 1.325 1.4196 1.0894 1.0907 1.0914 0.973 1.0879 1.0944 1.0938 1.4623 1.0886 1.0876 1.0863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 11 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 6 6 10 10 10 12 12 27 11 8 8 12 3 8 8 8 24 24 25 13 16 16 16 30 30 31 11 33 33 33 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 13 13 13 16 20 20 20 20 20 20 23 29 29 29 29 29 29 33 34 34 34 34 34 34 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 28 11 28 28 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 12 27 33 12 27 33 27 33 33 13 12 23 23 29 24 25 26 25 26 26 38 30 31 32 31 32 32 34 35 36 37 36 37 37 120.5283 119.5499 119.9217 119.657 121.7499 118.591 120.0414 115.7984 124.1601 120.1202 120.5379 119.3371 119.4888 120.4335 120.0696 120.151 116.4175 120.1882 72.9315 119.6594 81.4873 114.7339 109.0236 108.9069 106.8776 110.4597 106.501 114.9425 111.5095 110.7027 108.8091 103.5565 106.7435 125.1415 121.155 107.111 110.822 106.5922 102.9052 107.5439 80.03 111.1478 143.0204 48.5832 87.7474 118.7583 121.8942 101.6833 87.9311 118.842 97.7828 124.3808 112.2387 123.3774 117.784 110.0701 108.9149 110.1321 109.0197 109.5485 109.1307 109.156 105.9784 111.1084 111.1992 109.4482 109.3828 109.6424 120.8089 109.3807 105.7888 105.7626 111.9879 112.2255 111.2818 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 6 6 14 14 2 2 2 14 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 4 7 7 7 4 4 4 6 6 6 1 1 1 1 5 5 5 5 28 28 28 28 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 9 21 21 21 21 22 22 22 22 6 10 27 33 6 10 12 27 11 11 8 12 3 3 3 11 11 11 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 13 13 16 16 16 33 33 33 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 33 33 33 33 13 13 23 23 29 29 29 34 34 34 3 15 3 15 5 11 28 5 11 28 4 16 4 16 5 17 5 17 29 29 6 7 6 7 1 11 28 1 11 28 8 18 19 8 18 19 10 12 27 33 10 12 27 33 10 12 27 33 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 12 27 33 6 12 27 33 6 12 27 33 13 13 13 13 34 34 34 34 8 23 38 38 30 31 32 35 36 37 -0.8781 179.6478 179.2703 -0.2037 0.449 -84.3615 -179.9727 -179.7001 95.4894 -0.1217 0.2506 -179.7577 179.7412 -0.2671 0.804 -179.9921 -179.187 0.0169 -178.7425 1.2488 -1.2287 179.8102 179.5578 0.5967 0.6066 111.6994 -178.974 179.5715 -69.3357 -0.0091 -55.5483 64.2502 -179.9218 125.4966 -114.7048 1.1232 78.7564 162.3957 -46.5979 -130.7364 -36.9751 46.6641 -162.3295 113.5321 -161.6812 -78.0419 72.9644 -11.174 -7.4217 -131.858 109.4586 -128.4058 107.1579 -11.5255 116.127 -8.3093 -126.9927 -68.0156 57.8294 171.1072 122.8408 -57.7867 -4.9718 174.4006 -116.1371 63.2354 58.0606 -61.4091 178.9481 -178.2379 62.2924 -57.3504 -63.4741 177.0562 57.4134 -14.9192 -137.28 105.6865 75.1799 -36.752 -138.8501 49.4045 -162.2124 85.8556 -16.2424 172.0121 -49.1985 -161.1305 96.7715 -74.974 -8.9221 69.4829 -171.6003 -52.5582 143.6124 178.4394 -95.5059 6.7007 -45.1727 135.523 -178.8629 0.5168 178.8722 60.0704 -62.3554 -6.1048 114.6878 -127.165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00142 0.00156 0.00184 0.00358 0.00387 0.00452 0.00501 0.00544 0.01086 0.01174 0.01455 0.01593 0.01666 0.01839 0.01881 0.01905 0.01976 0.02033 0.02208 0.02249 0.02400 0.02567 0.02865 0.03077 0.03266 0.03371 0.03782 0.04080 0.04272 0.04467 0.04536 0.04725 0.05548 0.05774 0.06067 0.07506 0.07825 0.07965 0.08140 0.08146 0.08658 0.08718 0.09186 0.09534 0.10547 0.11075 0.11138 0.11674 0.12091 0.12260 0.12491 0.12589 0.13203 0.13470 0.13850 0.14290 0.15815 0.16013 0.16916 0.17582 0.18331 0.18974 0.19000 0.19304 0.19608 0.20707 0.22140 0.22983 0.24650 0.24852 0.26650 0.27443 0.27601 0.28767 0.30668 0.31424 0.32719 0.33359 0.33638 0.34087 0.34422 0.34689 0.34809 0.35029 0.35162 0.35317 0.35377 0.35614 0.35680 0.35841 0.35855 0.36222 0.36244 0.36277 0.36453 0.37046 0.38064 0.38249 0.39597 0.42746 0.45126 0.46768 0.47402 0.50873 0.51047 0.58856 0.73777 0.81201 R24 D82 D90 D95 D86 1 0.37673 -0.29187 -0.28536 -0.25755 -0.24006 D81 D89 R12 A48 D85 Angle between quadratic step and forces= 78.14 degrees. 1 2 0.00031950 0.00000017 0.00000017 0.00000001 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 R37 R38 R39 R40 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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.61353 2.63848 2.04850 2.64727 2.04768 2.63250 2.55904 2.64825 2.04359 2.62940 2.85802 6.92650 2.04888 2.96239 2.06497 2.06026 2.67861 2.88681 2.89555 2.65174 2.80046 2.06045 2.09227 4.67069 2.06403 2.35604 2.28558 2.50391 2.68264 2.05876 2.06115 2.06246 1.83876 2.05585 2.06809 2.06707 2.76329 2.05709 2.05525 2.05276 2.10362 2.08654 2.09303 2.08841 2.12494 2.06980 2.09512 2.02106 2.16700 2.09649 2.10378 2.08283 2.08547 2.10196 2.09561 2.09703 2.03187 2.09768 1.27289 2.08845 1.42222 2.00248 1.90282 1.90078 1.86537 1.92788 1.85879 2.00613 1.94621 1.93213 1.89908 1.80740 1.86303 2.18413 2.11455 1.86944 1.93421 1.86038 1.79603 1.87699 1.39679 1.93990 2.49618 0.84794 1.53148 2.07272 2.12745 1.77471 1.53469 2.07418 1.70663 2.17085 1.95893 2.15334 2.05572 1.92109 1.90092 1.92217 1.90275 1.91198 1.90469 1.90513 1.84967 1.93921 1.94079 1.91023 1.90909 1.91362 2.10851 1.90905 1.84636 1.84591 1.95456 1.95871 1.94223 -0.01533 3.13545 3.12886 -0.00356 0.00784 -1.47239 -3.14112 -3.13636 1.66660 -0.00212 0.00437 -3.13736 3.13708 -0.00466 0.01403 -3.14145 -3.12740 0.00030 -3.11965 0.02180 -0.02145 3.13828 3.13387 0.01042 0.01059 1.94952 -3.12369 3.13411 -1.21014 -0.00016 -0.96950 1.12138 -3.14023 2.19033 -2.00198 0.01960 1.37456 2.83434 -0.81329 -2.28178 -0.64534 0.81444 -2.83318 1.98151 -2.82187 -1.36209 1.27347 -0.19502 -0.12953 -2.30136 1.91041 -2.24110 1.87026 -0.20116 2.02680 -0.14502 -2.21644 -1.18710 1.00931 2.98638 2.14398 -1.00857 -0.08677 3.04387 -2.02697 1.10367 1.01335 -1.07179 3.12323 -3.11084 1.08721 -1.00095 -1.10783 3.09021 1.00205 -0.26039 -2.39599 1.84458 1.31214 -0.64144 -2.42339 0.86227 -2.83114 1.49846 -0.28348 3.00218 -0.85868 -2.81226 1.68898 -1.30854 -0.15572 1.21270 -2.99499 -0.91731 2.50651 3.11436 -1.66689 0.11695 -0.78841 2.36532 -3.12175 0.00902 3.12191 1.04843 -1.08831 -0.10655 2.00168 -2.21945 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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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-0.00020 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00008 -0.00003 0.00000 -0.00007 -0.00002 0.00001 0.00002 -0.00000 0.00000 -0.00002 0.00001 -0.00003 -0.00000 -0.00005 -0.00004 0.00002 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00012 -0.00014 -0.00012 -0.00012 -0.00013 -0.00012 0.00003 -0.00011 0.00027 -0.00029 0.00000 -0.00014 0.00024 -0.00031 -0.00000 -0.00014 0.00024 -0.00032 0.00009 0.00006 0.00007 0.00010 0.00008 0.00008 0.00009 0.00006 0.00007 -0.00005 -0.00001 -0.00004 0.00031 0.00027 0.00030 0.00027 0.00032 0.00029 0.00003 0.00003 0.00003 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 0.00006 -0.00004 -0.00003 0.00001 -0.00009 -0.00039 -0.00032 0.00010 0.00001 -0.00029 -0.00023 0.00005 -0.00004 -0.00034 -0.00027 0.00025 0.00022 0.00019 0.00021 -0.00029 0.00010 -0.00012 0.00017 -0.00028 -0.00025 0.00009 0.00006 0.00003 0.00003 0.00003 -0.00097 -0.00098 -0.00097 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00040 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00000 0.00002 0.00050 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00003 -0.00002 0.00007 0.00002 -0.00002 -0.00002 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00005 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00003 0.00003 -0.00000 0.00004 -0.00008 -0.00003 0.00002 0.00007 -0.00032 0.00014 -0.00012 -0.00002 -0.00001 0.00032 -0.00014 0.00002 -0.00020 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00008 -0.00003 0.00000 -0.00007 -0.00002 0.00001 0.00002 -0.00000 0.00000 -0.00002 0.00001 -0.00003 -0.00000 -0.00005 -0.00004 0.00002 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00012 -0.00014 -0.00012 -0.00012 -0.00013 -0.00012 0.00003 -0.00011 0.00027 -0.00029 0.00000 -0.00014 0.00024 -0.00031 -0.00000 -0.00014 0.00024 -0.00032 0.00009 0.00006 0.00007 0.00010 0.00008 0.00008 0.00009 0.00006 0.00007 -0.00005 -0.00001 -0.00004 0.00031 0.00027 0.00030 0.00027 0.00032 0.00029 0.00003 0.00003 0.00003 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 0.00006 -0.00004 -0.00003 0.00001 -0.00009 -0.00039 -0.00032 0.00010 0.00001 -0.00029 -0.00023 0.00005 -0.00004 -0.00034 -0.00027 0.00025 0.00022 0.00019 0.00021 -0.00029 0.00010 -0.00012 0.00017 -0.00028 -0.00025 0.00009 0.00006 0.00003 0.00003 0.00003 -0.00097 -0.00098 -0.00097 2.61353 2.63848 2.04850 2.64727 2.04767 2.63250 2.55904 2.64825 2.04360 2.62941 2.85802 6.92610 2.04888 2.96239 2.06497 2.06025 2.67861 2.88681 2.89556 2.65172 2.80043 2.06045 2.09230 4.67119 2.06404 2.35605 2.28557 2.50392 2.68264 2.05876 2.06115 2.06246 1.83876 2.05585 2.06809 2.06707 2.76330 2.05708 2.05525 2.05276 2.10362 2.08654 2.09303 2.08841 2.12494 2.06980 2.09512 2.02107 2.16700 2.09650 2.10379 2.08282 2.08547 2.10194 2.09563 2.09703 2.03184 2.09766 1.27296 2.08847 1.42221 2.00246 1.90282 1.90079 1.86537 1.92789 1.85880 2.00610 1.94626 1.93213 1.89908 1.80740 1.86299 2.18412 2.11458 1.86947 1.93421 1.86042 1.79596 1.87697 1.39680 1.93996 2.49586 0.84807 1.53136 2.07270 2.12745 1.77503 1.53455 2.07420 1.70643 2.17085 1.95893 2.15335 2.05572 1.92109 1.90092 1.92217 1.90275 1.91199 1.90469 1.90513 1.84967 1.93921 1.94079 1.91023 1.90909 1.91362 2.10850 1.90903 1.84638 1.84590 1.95455 1.95872 1.94224 -0.01532 3.13547 3.12885 -0.00355 0.00783 -1.47246 -3.14115 -3.13635 1.66654 -0.00214 0.00438 -3.13735 3.13707 -0.00466 0.01401 -3.14145 -3.12743 0.00030 -3.11969 0.02175 -0.02143 3.13830 3.13387 0.01041 0.01058 1.94952 -3.12367 3.13410 -1.21015 -0.00015 -0.96963 1.12124 -3.14035 2.19021 -2.00211 0.01949 1.37459 2.83423 -0.81302 -2.28207 -0.64534 0.81431 -2.83294 1.98119 -2.82187 -1.36223 1.27371 -0.19534 -0.12945 -2.30129 1.91048 -2.24100 1.87034 -0.20107 2.02689 -0.14496 -2.21637 -1.18715 1.00931 2.98634 2.14428 -1.00829 -0.08647 3.04414 -2.02666 1.10395 1.01338 -1.07176 3.12327 -3.11084 1.08720 -1.00095 -1.10785 3.09020 1.00204 -0.26033 -2.39603 1.84455 1.31214 -0.64153 -2.42378 0.86195 -2.83104 1.49847 -0.28378 3.00195 -0.85862 -2.81229 1.68864 -1.30881 -0.15547 1.21292 -2.99480 -0.91711 2.50622 3.11446 -1.66702 0.11712 -0.78870 2.36507 -3.12166 0.00908 3.12194 1.04846 -1.08827 -0.10752 2.00069 -2.22042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001992 0.000320 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.100372e-09 Optimization completed on the basis of negligible forces. -- 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 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 13 16 20 20 20 23 29 29 29 33 34 34 34 2 6 14 3 15 4 16 5 17 6 7 11 28 8 18 19 9 13 20 10 11 21 22 12 27 33 13 23 29 24 25 26 38 30 31 32 34 35 36 37 1.383 1.3962 1.084 1.4009 1.0836 1.3931 1.3542 1.4014 1.0814 1.3914 1.5124 3.6653 1.0842 1.5676 1.0927 1.0902 1.4175 1.5276 1.5323 1.4032 1.4819 1.0903 1.1072 2.4716 1.0922 1.2468 1.2095 1.325 1.4196 1.0894 1.0907 1.0914 0.973 1.0879 1.0944 1.0938 1.4623 1.0886 1.0876 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 11 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 6 6 10 10 10 12 12 27 11 8 8 12 3 8 8 8 24 24 25 13 16 16 16 30 30 31 11 33 33 33 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 13 13 13 16 20 20 20 20 20 20 23 29 29 29 29 29 29 33 34 34 34 34 34 34 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 28 11 28 28 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 12 27 33 12 27 33 27 33 33 13 12 23 23 29 24 25 26 25 26 26 38 30 31 32 31 32 32 34 35 36 37 36 37 37 120.5283 119.5499 119.9217 119.657 121.7499 118.591 120.0414 115.7984 124.1601 120.1202 120.5379 119.3371 119.4888 120.4335 120.0696 120.151 116.4175 120.1882 72.9315 119.6594 81.4873 114.7339 109.0236 108.9069 106.8776 110.4597 106.501 114.9425 111.5095 110.7027 108.8091 103.5565 106.7435 125.1415 121.155 107.111 110.822 106.5922 102.9052 107.5439 80.03 111.1478 143.0204 48.5832 87.7474 118.7583 121.8942 101.6833 87.9311 118.842 97.7828 124.3808 112.2387 123.3774 117.784 110.0701 108.9149 110.1321 109.0197 109.5485 109.1307 109.156 105.9784 111.1084 111.1992 109.4482 109.3828 109.6424 120.8089 109.3807 105.7888 105.7626 111.9879 112.2255 111.2818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 6 6 14 14 2 2 2 14 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 4 7 7 7 4 4 4 6 6 6 1 1 1 1 5 5 5 5 28 28 28 28 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 9 21 21 21 21 22 22 22 22 6 10 27 33 6 10 12 27 11 11 8 12 3 3 3 11 11 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 13 13 16 16 16 33 33 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 33 33 33 33 13 13 23 23 29 29 29 34 34 3 15 3 15 5 11 28 5 11 28 4 16 4 16 5 17 5 17 29 29 6 7 6 7 1 11 28 1 11 28 8 18 19 8 18 19 10 12 27 33 10 12 27 33 10 12 27 33 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 12 27 33 6 12 27 33 6 12 27 33 13 13 13 13 34 34 34 34 8 23 38 38 30 31 32 35 36 -0.8781 179.6478 179.2703 -0.2037 0.449 -84.3615 -179.9727 -179.7001 95.4894 -0.1217 0.2506 -179.7577 179.7412 -0.2671 0.804 -179.9921 -179.187 0.0169 -178.7425 1.2488 -1.2287 179.8102 179.5578 0.5967 0.6066 111.6994 -178.974 179.5715 -69.3357 -0.0091 -55.5483 64.2502 -179.9218 125.4966 -114.7048 1.1232 78.7564 162.3957 -46.5979 -130.7364 -36.9751 46.6641 -162.3295 113.5321 -161.6812 -78.0419 72.9644 -11.174 -7.4217 -131.858 109.4586 -128.4058 107.1579 -11.5255 116.127 -8.3093 -126.9927 -68.0156 57.8294 171.1072 122.8408 -57.7867 -4.9718 174.4006 -116.1371 63.2354 58.0606 -61.4091 178.9481 -178.2379 62.2924 -57.3504 -63.4741 177.0562 57.4134 -14.9192 -137.28 105.6865 75.1799 -36.752 -138.8501 49.4045 -162.2124 85.8556 -16.2424 172.0121 -49.1985 -161.1305 96.7715 -74.974 -8.9221 69.4829 -171.6003 -52.5582 143.6124 178.4394 -95.5059 6.7007 -45.1727 135.523 -178.8629 0.5168 178.8722 60.0704 -62.3554 -6.1048 114.6878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 38 38 38 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 Dichloromethane 8.930000 2.028346 0.000000 1.383019 0.000000 2.406764 1.400876 0.000000 2.782614 2.420129 1.393061 0.000000 2.416004 2.797669 2.421536 1.401394 0.000000 1.396221 2.413283 2.785512 2.412399 1.391420 0.000000 3.802159 4.310046 3.809462 2.529510 1.512397 2.516385 0.000000 4.864078 5.170523 4.446169 3.134414 2.593991 3.698549 1.567632 0.000000 4.711402 4.777842 3.993644 2.921341 2.804855 3.838199 2.518091 1.417459 0.000000 4.384382 4.553184 4.098769 3.377257 3.130469 3.708109 3.232083 2.503604 1.403238 0.000000 4.465195 5.033419 4.933266 4.235201 3.518088 3.665347 3.450477 3.004346 2.513350 1.481942 0.000000 6.259903 6.804027 6.352201 5.229621 4.481722 5.106905 3.529999 2.425529 2.691533 2.831456 2.471623 0.000000 5.808740 6.344784 5.806850 4.554197 3.759377 4.548870 2.558759 1.527634 2.395651 3.004439 2.895062 1.209479 0.000000 1.084017 2.136962 3.388706 3.866599 3.396867 2.152782 4.667921 5.767666 5.635210 5.149900 4.997663 6.932099 6.560377 0.000000 2.159648 1.083583 2.142303 3.391465 3.880996 3.405933 5.393388 6.215699 5.722191 5.396954 5.881589 7.787626 7.386956 2.487927 0.000000 3.607599 2.333987 1.354188 2.427545 3.688088 4.137291 4.956664 5.384610 4.764279 4.922260 5.957646 7.321934 6.812471 4.469706 2.523035 0.000000 3.864016 3.403996 2.154302 1.081424 2.149049 3.388736 2.721432 2.930859 2.717827 3.540852 4.616707 5.184175 4.451098 4.947992 4.286204 2.709537 0.000000 4.386766 4.778938 4.148636 2.844465 2.135135 3.184354 1.092735 2.155506 3.252474 4.193300 4.522404 4.278521 3.157250 5.269137 5.839625 5.180916 2.809009 0.000000 3.963003 4.772623 4.553219 3.413166 2.131793 2.568749 1.090240 2.200208 3.214977 3.643431 3.397796 3.441232 2.546483 4.634698 5.839519 5.799357 3.768314 1.749130 0.000000 5.959945 6.041785 5.051741 3.703090 3.573827 4.868459 2.550218 1.532260 2.318452 3.686686 4.440491 3.387191 2.455639 6.944270 7.055383 5.737403 3.062382 2.469605 3.325934 0.000000 5.315744 5.350755 4.841613 4.234779 4.175727 4.759244 4.237826 3.264277 2.014513 1.090345 2.075530 3.113729 3.571644 6.045780 6.090641 5.460995 4.254225 5.143060 4.663941 4.208443 0.000000 3.577291 3.601475 3.268244 2.872769 2.829227 3.209894 3.445588 3.144720 2.073515 1.107183 2.038358 3.869376 3.909978 4.337517 4.365911 4.077958 3.266342 4.390193 3.914333 4.297911 1.772709 0.000000 6.450567 7.099051 6.593281 5.276175 4.355575 5.090938 2.916241 2.370959 3.572225 4.278930 4.031757 2.231996 1.325010 7.154828 8.172256 7.647669 5.156592 3.165182 2.645182 2.853048 4.895596 5.104164 0.000000 6.438443 6.641777 5.718940 4.336479 4.025247 5.249045 2.768205 2.163432 3.282539 4.583512 5.118722 3.797179 2.711969 7.380295 7.682747 6.467590 3.758771 2.355673 3.344276 1.089448 5.173911 5.197312 2.566615 0.000000 5.720314 5.580896 4.438641 3.163781 3.417359 4.800222 2.778582 2.149650 2.561480 3.939097 4.918683 4.301281 3.410187 6.765064 6.537461 4.953201 2.310076 2.538744 3.757849 1.090713 4.469817 4.310459 3.860168 1.775120 0.000000 6.784675 6.807700 5.776271 4.499845 4.467168 5.734557 3.502446 2.165679 2.538425 3.840551 4.660545 3.296368 2.662417 7.765219 7.785568 6.343653 3.790855 3.545295 4.196792 1.091407 4.086604 4.602855 3.177210 1.781510 1.777942 0.000000 5.242352 5.810238 5.808740 5.236149 4.573717 4.585197 4.529325 3.990728 3.400298 2.224102 1.092237 2.897456 3.643649 5.638015 6.556497 6.762173 5.616802 5.597063 4.397606 5.360756 2.337584 2.721939 4.753893 6.048112 5.883185 5.434030 0.000000 2.155781 3.394236 3.869719 3.395102 2.145841 1.084222 2.710644 3.940262 4.299647 4.099134 3.665209 4.976842 4.455155 2.482141 4.303701 5.221246 4.283147 3.402209 2.301403 5.215843 5.157147 3.793527 4.827160 5.454155 5.342885 6.076278 4.508897 0.000000 4.780859 3.637186 2.375135 2.800155 4.200791 5.010862 5.158943 5.296589 4.657395 5.112079 6.360543 7.331214 6.782191 5.735473 3.940156 1.419590 2.494516 5.231326 6.148356 5.285267 5.511726 4.486211 7.604508 6.044409 4.360352 5.762347 7.186351 6.073186 0.000000 5.604206 4.345413 3.249419 3.864949 5.260764 5.987627 6.246769 6.341766 5.627202 6.012218 7.291891 8.316504 7.814346 6.481647 4.409336 2.012222 3.573681 6.301668 7.232916 6.264373 6.299001 5.345738 8.660393 7.031046 5.310030 6.662505 8.054270 7.063556 1.087909 0.000000 4.993184 3.990803 2.689787 2.776764 4.104982 5.043170 4.892930 4.723936 3.903274 4.372033 5.731400 6.592963 6.148532 5.987358 4.423264 2.081325 2.287200 5.083205 5.905224 4.699551 4.633743 3.869463 7.073046 5.580620 3.849403 5.020206 6.504920 6.060328 1.094388 1.781588 0.000000 5.019881 4.014646 2.706725 2.792692 4.134865 5.074014 4.919410 5.165060 4.799879 5.495662 6.699458 7.393513 6.689437 6.012466 4.443045 2.082011 2.289786 4.766496 5.938748 4.941880 5.999200 4.999931 7.349849 5.553049 3.929196 5.514759 7.617641 6.091070 1.093848 1.780428 1.788572 0.000000 3.993421 4.849038 4.917831 4.155605 3.090624 2.990490 2.918234 2.981366 3.020907 2.388088 1.246763 2.727791 2.807691 4.435483 5.762603 6.116088 4.682369 3.982503 2.532000 4.510068 3.227320 2.719402 3.634767 4.972880 5.022079 4.958259 2.015246 2.690665 6.645868 7.642321 6.178664 6.848754 0.000000 4.775143 5.845110 6.147166 5.474802 4.288751 3.856798 4.044391 4.242283 4.437467 3.747098 2.357997 3.450827 3.696354 4.924969 6.681115 7.392115 6.073566 5.017032 3.334821 5.732052 4.429070 4.049670 4.208228 6.034430 6.342886 6.158258 2.543500 3.191983 8.029602 9.018265 7.608879 8.225389 1.462269 0.000000 5.462808 6.447276 6.764861 6.175892 5.113306 4.698702 4.930099 4.885275 4.852646 3.944825 2.464988 3.671462 4.226146 5.556756 7.204835 7.934365 6.745276 5.944594 4.321944 6.361229 4.389031 4.288083 4.864774 6.753961 6.998514 6.638549 2.156012 4.135848 8.562186 9.503726 8.058391 8.862092 2.092761 1.088566 0.000000 5.445724 6.540628 6.733345 5.891496 4.622726 4.349345 4.034754 4.207953 4.701997 4.285994 2.987062 3.242701 3.386450 5.650445 7.446119 8.003467 6.386323 4.877071 3.170501 5.583895 4.973683 4.757748 3.584478 5.708207 6.318349 6.006060 3.246827 3.586229 8.539509 9.570248 8.111554 8.615297 2.046102 1.087592 1.803989 0.000000 4.261844 5.468737 5.995156 5.489583 4.264684 3.500998 4.280957 4.815566 5.025203 4.320422 3.054926 4.429471 4.505350 4.211279 6.232543 7.279908 6.238483 5.205317 3.523445 6.313966 5.097304 4.367887 4.930795 6.584510 6.807546 6.868887 3.304504 2.694672 8.078954 9.049220 7.792308 8.275639 2.044804 1.086275 1.805416 1.794563 0.000000 7.166576 7.890589 7.455295 6.169526 5.199424 5.810323 3.808997 3.222177 4.273799 4.808121 4.352863 2.311500 1.883765 7.795329 8.952524 8.528137 6.081881 4.109826 3.390877 3.712113 5.314485 5.704162 0.973032 3.419647 4.759274 3.851074 4.892100 5.430442 8.507279 9.556924 7.933493 8.291383 3.975582 4.269635 4.798479 3.497570 5.080061 0.000000 0.6117277 0.2826965 0.2359571 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= 456 RedAO= T EigKep= 1.70D-04 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 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= 474 474 474 474 474 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -920.704663752471 -920.704663752 1 9.174027446996e+02 -5.302503247139e+03 1.878773991673e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40264838725 LenY= 40264612625 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. 11493 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 40265318400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.73D-14 1.00D-09 XBig12= 9.88D+01 3.71D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.73D-14 1.00D-09 XBig12= 8.86D+00 4.98D-01. 114 vectors produced by pass 2 Test12= 2.73D-14 1.00D-09 XBig12= 1.53D-01 4.05D-02. 114 vectors produced by pass 3 Test12= 2.73D-14 1.00D-09 XBig12= 1.06D-03 2.72D-03. 114 vectors produced by pass 4 Test12= 2.73D-14 1.00D-09 XBig12= 5.47D-06 1.84D-04. 114 vectors produced by pass 5 Test12= 2.73D-14 1.00D-09 XBig12= 2.47D-08 1.02D-05. 71 vectors produced by pass 6 Test12= 2.73D-14 1.00D-09 XBig12= 8.61D-11 6.66D-07. 9 vectors produced by pass 7 Test12= 2.73D-14 1.00D-09 XBig12= 2.85D-13 5.28D-08. 3 vectors produced by pass 8 Test12= 2.73D-14 1.00D-09 XBig12= 1.25D-15 3.56D-09. 3 vectors produced by pass 9 Test12= 2.73D-14 1.00D-09 XBig12= 6.76D-16 3.19D-09. 3 vectors produced by pass 10 Test12= 2.73D-14 1.00D-09 XBig12= 4.94D-16 1.78D-09. 3 vectors produced by pass 11 Test12= 2.73D-14 1.00D-09 XBig12= 4.13D-16 2.32D-09. 3 vectors produced by pass 12 Test12= 2.73D-14 1.00D-09 XBig12= 2.62D-16 1.51D-09. 3 vectors produced by pass 13 Test12= 2.73D-14 1.00D-09 XBig12= 3.67D-16 1.81D-09. 1 vectors produced by pass 14 Test12= 2.73D-14 1.00D-09 XBig12= 1.81D-16 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 783 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.456 4.415 221.834 -26.336 22.578 183.263 210.022 4.261 204.341 -23.551 16.406 182.671 (Enter /home/kwy/g16/l716.exe) PT20302.600S 2024-02-28T12:13:22.000 -10.73609 -10.70948 -10.64530 -10.64189 -10.63675 -10.61360 -10.58618 -10.56715 -10.56150 -10.55274 -10.54757 -10.54613 -10.54570 -10.54536 -1.33182 -1.27603 -1.20799 -1.19973 -1.17562 -0.97683 -0.95549 -0.92302 -0.88034 -0.85547 -0.84641 -0.81019 -0.78687 -0.77515 -0.76105 -0.70756 -0.69317 -0.67785 -0.67215 -0.65390 -0.63437 -0.61590 -0.61050 -0.60218 -0.58209 -0.57100 -0.56576 -0.55801 -0.55273 -0.54520 -0.53868 -0.52672 -0.51027 -0.50689 -0.49992 -0.48905 -0.48639 -0.47634 -0.47046 -0.46212 -0.45427 -0.44888 -0.43563 -0.42959 -0.42629 -0.41593 -0.40065 -0.39375 -0.38901 -0.36445 -0.31559 -0.28638 -0.08057 0.00431 0.02367 0.03176 0.04362 0.06197 0.07510 0.07625 0.08925 0.09753 0.10786 0.11041 0.12193 0.12648 0.12971 0.13395 0.13686 0.14626 0.15360 0.15962 0.16058 0.16395 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1.38492 1.40899 1.41166 1.41402 1.42294 1.44455 1.44958 1.45732 1.45996 1.46794 1.48122 1.48565 1.49425 1.49653 1.49834 1.51139 1.51232 1.51684 1.52624 1.53492 1.54421 1.55427 1.55599 1.57250 1.57849 1.58854 1.59451 1.60015 1.60176 1.61786 1.62328 1.62771 1.62983 1.65211 1.66703 1.67403 1.67494 1.67879 1.68251 1.69576 1.70769 1.71478 1.72000 1.73729 1.74011 1.75377 1.76259 1.76751 1.77990 1.79567 1.79585 1.80837 1.81535 1.83788 1.84917 1.86139 1.86872 1.88787 1.89033 1.90908 1.91599 1.92861 1.93244 1.94189 1.95550 1.95686 1.96317 1.97557 1.98238 1.99277 2.00518 2.01215 2.02062 2.03605 2.06086 2.07356 2.08360 2.09061 2.11296 2.11474 2.12744 2.15454 2.16529 2.17877 2.19180 2.19438 2.21884 2.23728 2.27219 2.29098 2.30110 2.32099 2.35537 2.35567 2.36286 2.37606 2.39532 2.40547 2.41219 2.43750 2.44521 2.45347 2.45500 2.45978 2.46583 2.47834 2.48974 2.50263 2.50929 2.51634 2.53080 2.55182 2.55555 2.57913 2.59659 2.59690 2.60602 2.61517 2.62419 2.63766 2.64061 2.64216 2.65098 2.66914 2.68024 2.68357 2.69246 2.71955 2.73453 2.75315 2.76479 2.78326 2.79969 2.81733 2.83657 2.84599 2.85241 2.86902 2.88136 2.89856 2.91601 2.92442 2.94070 2.95420 2.96856 2.98223 3.00542 3.01555 3.03931 3.04537 3.07507 3.07788 3.09225 3.11115 3.11837 3.13288 3.14127 3.15970 3.18335 3.19359 3.22481 3.23567 3.26146 3.29450 3.30563 3.32756 3.36111 3.37075 3.39795 3.41637 3.44276 3.45567 3.46262 3.48886 3.54920 3.61441 3.64389 3.65289 3.67800 3.72092 3.78424 3.80485 3.80894 3.81517 3.82578 3.83152 3.84733 3.85054 3.85415 3.88800 3.94749 3.99780 4.03557 4.03833 4.10761 4.13381 4.15869 4.18325 4.22078 4.22832 4.24799 4.34999 4.40002 4.86171 4.92980 5.01831 5.02236 5.08139 5.17421 5.20791 5.31118 5.37129 5.39977 5.40429 5.63786 5.76355 5.84990 5.86248 5.88689 23.61045 23.76011 23.79692 23.85266 23.88130 23.90238 23.95488 23.96507 23.98659 24.01411 24.02693 24.14885 24.16790 24.25645 49.90870 49.93973 50.03078 50.04182 50.10643 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C C C C O C C O C H H O H H H C H H O H H H H H C H H H O C H H H H -0.151298 -0.148791 0.175021 -0.138046 -0.161847 -0.125538 -0.240217 -0.092094 -0.363598 -0.045624 0.209168 -0.404761 0.482280 0.155003 0.159449 -0.380490 0.185898 0.213606 0.181665 -0.323246 0.213939 0.229135 -0.351007 0.172940 0.177257 0.167491 0.253778 0.154324 -0.230597 0.168785 0.151500 0.155318 -0.202358 -0.180389 0.192081 0.208017 0.210164 0.323085 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 16 20 23 29 33 34 C C C C C C C C O C C O C O C O C O C 0.003705 0.010658 0.175021 0.047853 -0.161847 0.028785 0.155054 -0.092094 -0.363598 0.397449 0.462946 -0.404761 0.482280 -0.380490 0.194441 -0.027922 0.245006 -0.202358 0.429873 1.00000 -3.68713288e+00 2.18171722e+00 -1.56982896e-01 2.29455878e+02 4.41462267e+00 2.21833670e+02 -2.63361473e+01 2.25776063e+01 1.83262737e+02 -126.3380 -0.0004 0.0003 0.0004 7.4704 14.0970 25.3636 37.1935 65.0085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -125.9262 36.3807 64.4151 73.7390 80.5524 106.8936 110.0316 113.8262 142.5727 148.0914 176.3846 204.4617 233.9630 235.7038 264.0185 279.5108 284.3973 297.6963 315.8981 321.1856 346.8990 378.9368 407.1929 457.3758 467.9135 483.0673 517.2927 566.5033 576.2697 598.0002 601.1777 676.4283 680.5558 714.1815 753.1407 765.6147 806.1924 810.3778 863.0401 878.6257 899.8289 909.3158 921.0261 935.1722 982.6920 996.4550 1000.6001 1015.5351 1029.1524 1094.1915 1110.1367 1114.2420 1122.5638 1149.9458 1176.2935 1180.5106 1186.9059 1187.5909 1202.9062 1217.5213 1225.8441 1227.7851 1258.3346 1273.6873 1288.5031 1310.1577 1325.3874 1359.2684 1380.4652 1404.0818 1421.9548 1428.5548 1453.4123 1458.6594 1465.6521 1472.6760 1475.1420 1479.4237 1493.0546 1498.1860 1499.2304 1502.4484 1506.8514 1510.4676 1545.4672 1661.5374 1672.1122 1704.3917 1813.8687 2973.8116 3048.2519 3079.0936 3091.1090 3107.3020 3117.2048 3139.9235 3141.4595 3163.5281 3175.9290 3179.8512 3180.9518 3200.8343 3214.0245 3218.6142 3227.1380 3229.1436 3253.8238 3737.0537 2.6703 4.2123 4.7988 3.4986 4.6227 2.8075 3.5954 1.8988 4.2641 2.4685 3.1012 3.6780 2.5017 2.7921 4.6966 2.8833 1.3324 3.2447 1.6071 2.5856 4.1459 2.5324 4.2049 3.2907 4.4118 3.7755 5.1887 4.8329 4.4593 4.1541 1.2061 4.0029 2.9575 2.5344 3.7214 3.8091 5.7108 1.5517 2.2035 1.5429 2.1744 1.7415 2.1376 2.0352 2.1373 2.6180 1.2908 5.2160 3.3567 3.9649 1.8151 1.6267 2.3029 1.8873 1.1947 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