Gaussian 16 GINC-IRENE4740 PENASFRA me_xanthene_ts1-scan ES64L-G16RevC.02 17-Jan-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP Scan # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 guess=tcheck 269.0203999999999 0 1 AuxInfo=1/0/N:12,16,31,35,39,43,3,24,4,22,2,26,5,20,1,23,6,21,10,29,30,11/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.4,21.4/rA:48nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHB4N4CHHHCHHHCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s29;s31;s31;s31;s29;s35;s35;s35;s30;s39;s39;s39;s30;s43;s43;s43;s29;s30;/rC:-2.373,1.5613,1.1316;-1.0164,1.2601,1.3196;-.0051,2.163,1.0022;-.3029,3.4022,.4391;-1.6333,3.7715,.2577;-2.5914,2.8558,.6811;-.7439,.2741,1.6852;1.0333,1.8857,1.154;.5021,4.0615,.137;-2.115,5.0668,-.4157;-3.9327,3.2353,.525;-1.0245,5.7078,-1.2744;-1.3911,6.6261,-1.7399;-.1681,5.986,-.6571;-.6792,5.03,-2.0591;-2.5585,6.0744,.6696;-1.7042,6.3338,1.3;-2.9428,6.9883,.207;-3.3367,5.6539,1.3095;-3.3385,4.6909,-1.2575;-4.1929,3.755,-.6876;-3.6903,5.1705,-2.5145;-5.3079,3.26,-1.3413;-4.8452,4.7227,-3.1584;-3.0633,5.8996,-3.0137;-5.6638,3.7552,-2.5848;-5.0998,5.1193,-4.1336;-6.5357,3.3907,-3.1141;-3.5693,.4344,1.1213;-6.0139,2.1879,-.624;-3.376,-.7312,2.2435;-4.1865,-1.4713,2.1988;-2.4404,-1.2921,2.1021;-3.358,-.3375,3.2683;-3.5676,-.1952,-.4048;-2.6311,-.7375,-.5928;-4.3863,-.9123,-.5636;-3.6317,.5634,-1.2019;-7.0633,2.7301,.2884;-7.8288,3.2219,-.3104;-7.4862,1.9019,.8551;-6.591,3.4377,.9662;-6.5498,1.1161,-1.5034;-6.8627,.29,-.8671;-7.4007,1.4971,-2.0662;-5.7592,.7851,-2.1719;-4.6816,.9844,1.3296;-5.3075,1.7399,.018; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_xanthene_ts1-scan.log nprocshared=128 mem=30GB chk=me_xanthene_ts1-scan.chk # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosym 1/6=300,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 me_xanthene_ts1-scan The following ModRedundant input section has been read: B 47 48 S 17 -0.055 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 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 29 30 30 30 31 31 31 35 35 35 39 39 39 43 43 43 47 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 31 35 47 39 43 48 32 33 34 36 37 38 40 41 42 44 45 46 48 1.4023 1.3879 1.6435 1.3923 1.0863 1.3933 1.0854 1.3926 1.0835 1.3913 1.5373 1.4027 1.5288 1.5459 1.532 1.3447 1.0929 1.0917 1.0928 1.093 1.094 1.0917 1.3895 1.3906 1.384 1.3961 1.0835 1.385 1.4705 1.3912 1.0831 1.0831 1.6294 1.6508 1.2583 1.4926 1.4863 1.0544 1.0986 1.1 1.098 1.0984 1.0998 1.1023 1.0892 1.0891 1.0877 1.0887 1.089 1.087 1.638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Scan 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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 1 31 31 35 23 23 23 39 39 43 29 29 29 32 32 33 29 29 29 36 36 37 30 30 30 40 40 41 30 30 30 44 44 45 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 31 35 47 35 47 47 39 43 48 43 48 48 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 113.3329 123.8983 121.5302 122.1935 118.861 118.8929 120.9064 119.8175 119.2237 119.5171 119.6761 120.8029 116.3387 125.4364 118.1755 127.1788 116.0391 116.5179 112.0754 109.3617 106.5084 109.0089 111.3434 108.452 112.954 110.6229 110.4156 111.6313 106.846 108.7403 108.4342 109.5979 110.392 111.4086 108.6684 108.0861 108.6151 115.5345 127.8836 116.5818 120.74 116.3309 122.8623 121.0363 120.1452 118.8178 120.2085 114.658 125.1185 121.3093 119.4917 119.1857 117.8853 121.6899 120.4078 113.5647 105.4605 110.0393 111.3285 107.6712 108.7027 111.766 114.2217 106.566 111.7247 104.665 107.1824 111.492 112.1587 112.8457 106.1842 106.9566 106.7917 110.3296 112.4199 113.953 106.7416 105.3953 107.5192 108.7865 108.35 108.179 110.8842 110.7369 109.824 107.7611 109.5893 108.7369 110.0577 109.7185 110.91 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 6 6 29 29 2 2 29 29 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 21 26 26 26 22 22 27 27 1 1 1 35 35 35 47 47 47 1 1 1 31 31 31 47 47 47 23 23 23 43 43 43 48 48 48 23 23 23 39 39 39 48 48 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 30 30 26 26 26 26 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 43 3 7 3 7 5 11 5 11 31 35 47 31 35 47 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 39 43 48 39 43 48 23 28 23 28 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 46 -3.5603 179.1089 163.858 -13.4729 8.6183 -177.5331 -159.1348 14.7138 39.8935 -82.2698 160.6639 -153.6783 84.1584 -32.9078 -2.0276 -179.3755 175.3024 -2.0455 3.4722 -175.8058 -179.1643 1.5576 0.8461 -176.5409 -179.8841 2.7288 -7.4237 178.7533 170.1614 -3.6616 18.7382 -102.2637 140.7323 -158.6053 80.3928 -36.6112 -128.2666 46.2581 -179.9134 -61.8487 58.8534 -58.7081 59.3567 -179.9412 60.8978 178.9626 -60.3354 62.6211 -177.7194 -56.9532 -60.2255 59.434 -179.7997 178.3913 -61.9492 58.8171 38.502 -141.3898 160.9584 -18.9333 -79.1056 101.0027 -45.0218 132.0886 0.0612 -176.8554 179.9657 3.0491 179.7962 0.1043 -0.0946 -179.7865 178.8771 -2.4613 -4.0797 174.5819 -1.8509 179.4864 177.8451 -0.8177 1.9745 -179.5185 -176.5384 1.9686 89.5286 -142.3985 -24.2485 -91.8855 36.1874 154.3374 0.8893 -177.6377 179.556 1.0291 -179.3268 -60.393 60.2748 -60.4773 58.4565 179.1243 58.5794 177.5132 -61.819 65.5803 -175.3963 -52.7391 -58.0124 61.011 -176.3318 -176.4514 -57.428 65.2293 64.4423 -174.9244 -55.9125 -64.9504 55.6829 174.6947 179.3928 -59.9739 59.038 168.5362 -71.7117 49.6701 -63.3699 56.3822 177.7641 50.7382 170.4903 -68.1278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 6 out of a maximum of 288 on scan point 18 out of 18 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00161 0.00256 0.00281 0.00290 0.00365 0.00380 0.00460 0.00579 0.00704 0.00773 0.00947 0.01143 0.01367 0.01410 0.01556 0.01785 0.01847 0.01944 0.01956 0.02072 0.02132 0.02173 0.02180 0.02206 0.02212 0.02235 0.02262 0.02312 0.02363 0.02931 0.03019 0.04015 0.04472 0.04526 0.04884 0.05399 0.05423 0.05462 0.05472 0.05576 0.05627 0.05659 0.05736 0.05764 0.05920 0.05977 0.08637 0.11201 0.12376 0.13138 0.13366 0.13680 0.14615 0.15027 0.15280 0.15472 0.15723 0.15732 0.15878 0.15909 0.15936 0.16004 0.16008 0.16022 0.16058 0.16085 0.16185 0.16241 0.16299 0.16319 0.16491 0.16878 0.16948 0.17357 0.17894 0.18457 0.19797 0.19985 0.21568 0.22086 0.22154 0.22718 0.23055 0.23900 0.24138 0.24622 0.24875 0.26014 0.28187 0.28413 0.29304 0.30185 0.31611 0.32280 0.33235 0.33421 0.33691 0.33758 0.33861 0.34109 0.34253 0.34380 0.34485 0.34489 0.34568 0.34641 0.34774 0.34901 0.35009 0.35012 0.35135 0.35255 0.35348 0.35357 0.35429 0.35617 0.35639 0.35778 0.35897 0.37058 0.37341 0.38475 0.40217 0.41776 0.42323 0.44848 0.45604 0.45741 0.46415 0.46817 0.47078 0.47893 0.48820 0.50118 0.56537 0.61341 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 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1.22261 -2.96522 -0.89500 -1.11356 0.98180 3.05202 3.07698 -1.11085 0.95937 2.94004 -1.25464 0.87643 -1.03002 1.05848 -3.09363 1.35479 -2.83989 -0.70882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000846 0.000135 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.650326e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 29 30 30 30 31 31 31 35 35 35 39 39 39 43 43 43 47 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 31 35 47 39 43 48 32 33 34 36 37 38 40 41 42 44 45 46 48 1.402 1.4018 1.5745 1.3864 1.085 1.3891 1.084 1.3916 1.0831 1.396 1.5248 1.3745 1.5296 1.5475 1.5249 1.3725 1.0919 1.0919 1.093 1.0937 1.0937 1.0923 1.39 1.3944 1.4048 1.3861 1.0824 1.3945 1.4125 1.3902 1.0841 1.0827 1.5677 1.5772 3.0354 1.4599 1.4503 2.6161 1.0999 1.0941 1.0921 1.1006 1.0946 1.0927 1.1019 1.0925 1.0887 1.0925 1.1028 1.0916 0.703 -DE/DX = 0.0|-DE/DX = 0.0012|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0012|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0347 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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 1 31 31 35 23 23 23 39 39 43 29 29 29 32 32 33 29 29 29 36 36 37 30 30 30 40 40 41 30 30 30 44 44 45 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 31 35 47 35 47 47 39 43 48 43 48 48 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 116.1985 119.1697 124.6318 122.0216 118.9499 119.0281 119.6286 120.4032 119.9631 120.9757 119.0968 119.9275 117.7654 124.039 118.1386 123.3995 117.4744 119.1106 112.3262 108.4123 106.9681 108.6126 112.229 108.1491 116.8856 110.4964 110.6614 111.7612 106.498 108.6256 108.6263 110.0331 110.086 111.3075 108.7729 108.2616 108.3123 117.1451 124.5235 118.2857 120.3233 117.0948 122.5804 120.3018 120.2576 119.4405 117.3223 119.2285 123.4424 120.5064 119.9002 119.582 120.8475 119.741 119.4112 122.6081 119.0564 84.82 118.3167 95.5419 91.059 113.5255 116.1988 87.3718 111.8054 128.2726 97.66 105.5483 113.0095 114.4902 107.5666 105.6865 109.9421 107.473 111.4788 115.4443 105.5532 107.2664 109.0624 111.5455 109.3297 110.2506 108.5431 109.0643 108.0245 108.5047 113.4261 110.0713 107.7246 108.2082 108.7574 -DE/DX = 0.0001|-DE/DX = -0.0012|-DE/DX = 0.0011|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = -0.0009|-DE/DX = 0.0016|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0011|-DE/DX = -0.0011|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 6 6 29 29 2 2 29 29 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 21 26 26 26 22 22 27 27 1 1 1 35 35 35 47 47 47 1 1 1 31 31 31 47 47 47 23 23 23 43 43 43 48 48 48 23 23 23 39 39 39 48 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 30 30 26 26 26 26 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 3 7 3 7 5 11 5 11 31 35 47 31 35 47 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 39 43 48 39 43 48 23 28 23 28 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 0.3724 -179.3848 -179.6724 0.5703 0.4812 179.0379 -179.4712 -0.9146 150.8421 -27.553 -115.8834 -29.2068 152.3981 64.0678 -1.1175 179.6996 178.6396 -0.5433 1.0279 -179.0348 -179.7855 0.1518 -0.2118 176.9858 179.8514 -2.951 -0.5614 -179.0957 -177.9281 3.5376 21.5952 -98.4284 145.1602 -161.2169 78.7595 -37.6518 -145.1664 33.4544 -179.0767 -61.3678 59.8354 -59.1694 58.5395 179.7427 60.3492 178.0582 -60.7386 62.5358 -177.5925 -57.4791 -59.78 60.0917 -179.7949 178.1819 -61.9464 58.167 39.3064 -143.2 162.9314 -19.575 -77.2794 100.2142 -31.6926 147.8674 -7.2095 173.2553 175.1353 -4.3998 -175.9626 4.0318 1.5047 -178.5009 -175.4951 3.5868 4.0542 -176.864 1.5612 -179.6668 -178.4332 0.3388 -0.8419 178.997 -179.8817 -0.0427 69.107 -159.1557 -61.9098 -111.8706 19.8667 117.1125 -1.8916 178.2689 179.3325 -0.507 85.3222 -157.3865 -30.4713 -96.2714 21.0199 147.935 -2.0636 115.2277 -117.8572 95.5075 -149.2821 -24.1205 -82.9569 32.2536 157.4152 -179.8305 -64.62 60.5416 70.051 -169.8941 -51.279 -63.8001 56.2548 174.8699 176.2974 -63.6477 54.9675 168.4542 -71.883 50.2184 -59.0144 60.6483 -177.2502 77.6171 -162.7202 -DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0011|-DE/DX = 0.0005|-DE/DX = 0.0012|-DE/DX = 0.0008|-DE/DX = 0.0008|-DE/DX = 0.0021|-DE/DX = 0.0008|-DE/DX = 0.0008|-DE/DX = 0.0021|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = 0.0008|-DE/DX = -0.0007|-DE/DX = -0.0009|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = 0.0009|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 18 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 5 No pseudopotential on this center. 30 7 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 48 48 48 1.00e+00 60 F 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 0 0 0 0 0 0 0 0 0 0 269.0203999999999 AuxInfo=1/0/N:12,16,31,35,39,43,3,24,4,22,2,26,5,20,1,23,6,21,10,29,30,11/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.4,21.4/rA:48nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHB4N4CHHHCHHHCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s29;s31;s31;s31;s29;s35;s35;s35;s30;s39;s39;s39;s30;s43;s43;s43;s29;s30;/rC:-2.373,1.5613,1.1316;-1.0164,1.2601,1.3197;-.0051,2.163,1.0022;-.3029,3.4022,.4391;-1.6333,3.7715,.2577;-2.5914,2.8557,.6811;-.7439,.2741,1.6852;1.0332,1.8857,1.154;.5021,4.0615,.137;-2.115,5.0668,-.4157;-3.9327,3.2353,.525;-1.0245,5.7078,-1.2744;-1.3911,6.6261,-1.7399;-.1681,5.986,-.6571;-.6792,5.03,-2.0591;-2.5585,6.0744,.6696;-1.7042,6.3338,1.3;-2.9428,6.9883,.207;-3.3367,5.6539,1.3095;-3.3385,4.6909,-1.2575;-4.1929,3.755,-.6876;-3.6903,5.1705,-2.5144;-5.3079,3.26,-1.3413;-4.8452,4.7227,-3.1584;-3.0633,5.8996,-3.0137;-5.6638,3.7552,-2.5848;-5.0998,5.1193,-4.1336;-6.5357,3.3907,-3.1141;-3.5693,.4344,1.1213;-6.0139,2.1879,-.624;-3.3759,-.7312,2.2435;-4.1865,-1.4713,2.1988;-2.4404,-1.2921,2.1021;-3.358,-.3375,3.2683;-3.5676,-.1952,-.4048;-2.6311,-.7375,-.5928;-4.3863,-.9123,-.5636;-3.6317,.5634,-1.2019;-7.0633,2.7301,.2884;-7.8288,3.2219,-.3104;-7.4862,1.9019,.8551;-6.591,3.4377,.9662;-6.5498,1.1161,-1.5034;-6.8627,.29,-.8671;-7.4007,1.4971,-2.0662;-5.7592,.7851,-2.1719;-4.6816,.9844,1.3296;-5.3075,1.7399,.018; 0.000000 1.402331 0.000000 2.446563 1.392339 0.000000 2.855456 2.423388 1.393314 0.000000 2.489099 2.795586 2.406782 1.392602 0.000000 1.387871 2.331187 2.696627 2.365225 1.391291 0.000000 2.148762 1.086300 2.140153 3.395889 3.880763 3.329572 0.000000 3.421724 2.149340 1.085417 2.143864 3.386776 3.781873 2.457173 0.000000 3.937821 3.398860 2.147143 1.083522 2.158413 3.364452 4.277150 2.459826 0.000000 3.840495 4.325437 3.859292 2.604858 1.537328 2.513743 5.409585 4.742876 2.857453 0.000000 2.367088 3.610839 4.099247 3.634669 2.376146 1.402738 4.503701 5.184411 4.527770 2.746554 0.000000 4.980000 5.148850 4.334435 2.961830 2.543074 3.796476 6.193742 4.973898 2.651890 1.528807 4.220019 0.000000 5.904391 6.188308 5.418440 4.040544 3.492566 4.638710 7.245552 6.060028 3.699201 2.169967 4.804874 1.092926 0.000000 5.257319 5.192449 4.170793 2.810020 2.808591 4.178758 6.200336 4.640721 2.187119 2.166465 4.810022 1.091739 1.754411 0.000000 5.008120 5.073606 4.248000 3.005374 2.803872 3.986544 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-0.000000966 -0.000001170 -0.000001094 0.000004850 0.000005077 -0.000005750 0.000000663 0.000001838 -0.000000867 0.000000145 0.000000109 -0.000000575 -0.000000747 -0.000002909 0.000003746 0.000000419 0.000000157 -0.000000238 0.000000672 -0.000000254 -0.000000154 -0.000006041 -0.000003303 -0.000001186 -0.000006908 0.000002201 0.000006098 0.000007419 0.000002275 -0.000001553 0.000000037 0.000000437 -0.000001260 -0.000000700 0.000002458 0.000003088 -0.000002304 -0.000002299 0.000004112 0.000004871 -0.000002180 0.000001963 -0.000002648 -0.000000947 -0.000000056 -0.000000551 0.000000600 -0.000000350 -0.000000457 0.000000190 0.000000245 0.000004478 0.000002063 0.000002428 0.000000891 0.000000143 -0.000000951 -0.000000083 0.000000258 0.000000048 0.000000392 -0.000000663 -0.000001179 0.000003499 -0.000003794 -0.000002832 -0.000001264 0.000000527 0.000000539 -0.000001560 -0.000001117 0.000000602 -0.000000290 0.000001211 0.000000500 0.025005439 -0.021314573 -0.014716015 -0.025006931 0.021314516 0.014713542 269.0203999999999 AuxInfo=1/0/N:12,16,31,35,39,43,3,24,4,22,2,26,5,20,1,23,6,21,10,29,30,11;47;48/E:(1,2)(3,4)(5,6);;/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3;;/rA:48nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHBNCHHHCHHHCHHHCHHHH0H0/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s29;s31;s31;s31;s29;s35;s35;s35;s30;s39;s39;s39;s30;s43;s43;s43;;;/rC:-2.0084,1.3219,.8035;-.622,1.1296,.8842;.2792,2.1324,.5616;-.1912,3.3632,.1219;-1.5564,3.6132,.0198;-2.4337,2.5852,.3696;-.2435,.1648,1.2054;1.3461,1.9566,.6382;.5208,4.1352,-.1428;-2.1497,4.9565,-.3905;-3.7877,2.7959,.2614;-1.154,5.8182,-1.1688;-1.6033,6.7776,-1.433;-.2787,6.0439,-.5562;-.8207,5.3246,-2.0852;-2.5665,5.7184,.8903;-1.6876,5.9197,1.5093;-3.0358,6.6701,.6253;-3.2774,5.1387,1.4834;-3.409,4.659,-1.1972;-4.2094,3.6101,-.7598;-3.831,5.3951,-2.3038;-5.4609,3.3246,-1.3305;-5.0351,5.0988,-2.9231;-3.2207,6.2031,-2.6863;-5.8517,4.0872,-2.4307;-5.3543,5.6718,-3.7862;-6.8015,3.8894,-2.9112;-2.9713,.1388,1.1935;-6.2454,2.2832,-.787;-4.4071,.3754,1.7766;-5.0623,.506,.903;-4.7834,-.4793,2.3467;-4.5122,1.2902,2.364;-2.4659,-1.3461,1.0289;-2.0759,-1.6726,2.005;-3.2915,-2.0274,.8;-1.669,-1.4923,.2959;-6.7713,2.5824,.5415;-7.548,3.3631,.5029;-7.2093,1.6775,.9693;-5.9686,2.9115,1.1993;-7.2641,1.728,-1.6572;-7.6488,.813,-1.2009;-8.1181,2.4062,-1.821;-6.8301,1.4701,-2.6251;-3.8188,.2329,-1.7196;-4.3071,.6491,-1.4323; Gaussian 16 GINC-IRENE4740 PENASFRA me_xanthene_ts1-scan ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP 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 0 0 0 0 0 0 0 0 0 0 269.0203999999999 AuxInfo=1/0/N:12,16,31,35,39,43,3,24,4,22,2,26,5,20,1,23,6,21,10,29,30,11;47;48/E:(1,2)(3,4)(5,6);;/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3;;/rA:48nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHBNCHHHCHHHCHHHCHHHH0H0/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s29;s31;s31;s31;s29;s35;s35;s35;s30;s39;s39;s39;s30;s43;s43;s43;;;/rC:-2.0084,1.3219,.8035;-.622,1.1296,.8842;.2792,2.1324,.5616;-.1912,3.3632,.1219;-1.5564,3.6132,.0198;-2.4337,2.5852,.3696;-.2435,.1648,1.2054;1.3461,1.9566,.6382;.5208,4.1352,-.1428;-2.1497,4.9565,-.3905;-3.7877,2.7959,.2614;-1.154,5.8182,-1.1688;-1.6033,6.7776,-1.433;-.2787,6.0439,-.5562;-.8207,5.3246,-2.0852;-2.5665,5.7184,.8903;-1.6876,5.9197,1.5093;-3.0358,6.6701,.6253;-3.2774,5.1387,1.4834;-3.409,4.659,-1.1972;-4.2094,3.6101,-.7598;-3.831,5.3951,-2.3038;-5.4609,3.3246,-1.3305;-5.0351,5.0988,-2.9231;-3.2207,6.2031,-2.6863;-5.8517,4.0872,-2.4307;-5.3543,5.6718,-3.7862;-6.8015,3.8894,-2.9112;-2.9713,.1388,1.1935;-6.2454,2.2832,-.787;-4.4071,.3754,1.7766;-5.0623,.506,.903;-4.7834,-.4793,2.3467;-4.5122,1.2902,2.364;-2.4659,-1.3461,1.0289;-2.0759,-1.6726,2.005;-3.2915,-2.0274,.8;-1.669,-1.4923,.2959;-6.7713,2.5824,.5415;-7.548,3.3631,.5029;-7.2093,1.6775,.9693;-5.9686,2.9115,1.1993;-7.2641,1.728,-1.6572;-7.6488,.813,-1.2009;-8.1181,2.4062,-1.821;-6.8301,1.4701,-2.6251;-3.8188,.2329,-1.7196;-4.3071,.6491,-1.4323; me_xanthene_ts1-scan Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 29 30 30 30 31 31 31 35 35 35 39 39 39 43 43 43 47 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 31 35 47 39 43 48 32 33 34 36 37 38 40 41 42 44 45 46 48 1.402 1.4018 1.5745 1.3864 1.085 1.3891 1.084 1.3916 1.0831 1.396 1.5248 1.3745 1.5296 1.5475 1.5249 1.3725 1.0919 1.0919 1.093 1.0937 1.0937 1.0923 1.39 1.3944 1.4048 1.3861 1.0824 1.3945 1.4125 1.3902 1.0841 1.0827 1.5677 1.5772 3.0354 1.4599 1.4503 2.6161 1.0999 1.0941 1.0921 1.1006 1.0946 1.0927 1.1019 1.0925 1.0887 1.0925 1.1028 1.0916 0.703 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|Scan 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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 1 31 31 35 23 23 23 39 39 43 29 29 29 32 32 33 29 29 29 36 36 37 30 30 30 40 40 41 30 30 30 44 44 45 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 31 35 47 35 47 47 39 43 48 43 48 48 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 116.1985 119.1697 124.6318 122.0216 118.9499 119.0281 119.6286 120.4032 119.9631 120.9757 119.0968 119.9275 117.7654 124.039 118.1386 123.3995 117.4744 119.1106 112.3262 108.4123 106.9681 108.6126 112.229 108.1491 116.8856 110.4964 110.6614 111.7612 106.498 108.6256 108.6263 110.0331 110.086 111.3075 108.7729 108.2616 108.3123 117.1451 124.5235 118.2857 120.3233 117.0948 122.5804 120.3018 120.2576 119.4405 117.3223 119.2285 123.4424 120.5064 119.9002 119.582 120.8475 119.741 119.4112 122.6081 119.0564 84.82 118.3167 95.5419 91.059 113.5255 116.1988 87.3718 111.8054 128.2726 97.66 105.5483 113.0095 114.4902 107.5666 105.6865 109.9421 107.473 111.4788 115.4443 105.5532 107.2664 109.0624 111.5455 109.3297 110.2506 108.5431 109.0643 108.0245 108.5047 113.4261 110.0713 107.7246 108.2082 108.7574 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 6 6 29 29 2 2 29 29 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 21 26 26 26 22 22 27 27 1 1 1 35 35 35 47 47 47 1 1 1 31 31 31 47 47 47 23 23 23 43 43 43 48 48 48 23 23 23 39 39 39 48 48 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 30 30 26 26 26 26 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 43 3 7 3 7 5 11 5 11 31 35 47 31 35 47 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 39 43 48 39 43 48 23 28 23 28 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 46 0.3724 -179.3848 -179.6724 0.5703 0.4812 179.0379 -179.4712 -0.9146 150.8421 -27.553 -115.8834 -29.2068 152.3981 64.0678 -1.1175 179.6996 178.6396 -0.5433 1.0279 -179.0348 -179.7855 0.1518 -0.2118 176.9858 179.8514 -2.951 -0.5614 -179.0957 -177.9281 3.5376 21.5952 -98.4284 145.1602 -161.2169 78.7595 -37.6518 -145.1664 33.4544 -179.0767 -61.3678 59.8354 -59.1694 58.5395 179.7427 60.3492 178.0582 -60.7386 62.5358 -177.5925 -57.4791 -59.78 60.0917 -179.7949 178.1819 -61.9464 58.167 39.3064 -143.2 162.9314 -19.575 -77.2794 100.2142 -31.6926 147.8674 -7.2095 173.2553 175.1353 -4.3998 -175.9626 4.0318 1.5047 -178.5009 -175.4951 3.5868 4.0542 -176.864 1.5612 -179.6668 -178.4332 0.3388 -0.8419 178.997 -179.8817 -0.0427 69.107 -159.1557 -61.9098 -111.8706 19.8667 117.1125 -1.8916 178.2689 179.3325 -0.507 85.3222 -157.3865 -30.4713 -96.2714 21.0199 147.935 -2.0636 115.2277 -117.8572 95.5075 -149.2821 -24.1205 -82.9569 32.2536 157.4152 -179.8305 -64.62 60.5416 70.051 -169.8941 -51.279 -63.8001 56.2548 174.8699 176.2974 -63.6477 54.9675 168.4542 -71.883 50.2184 -59.0144 60.6483 -177.2502 77.6171 -162.7202 -40.6188 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum Step number 1 out of a maximum of 2 on scan point 1 out of 18 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00047 0.00068 0.00160 0.00182 0.00290 0.00304 0.00338 0.00341 0.00508 0.00516 0.00614 0.00722 0.00817 0.01074 0.01185 0.01421 0.01480 0.01578 0.01655 0.01741 0.01769 0.01833 0.02001 0.02101 0.02133 0.02268 0.02337 0.02448 0.02454 0.02684 0.02779 0.02888 0.02928 0.03067 0.03176 0.04125 0.04181 0.04503 0.04569 0.04579 0.04660 0.04793 0.04844 0.04885 0.04913 0.04931 0.05266 0.06769 0.07631 0.09670 0.10666 0.10774 0.10929 0.10951 0.11072 0.11332 0.11462 0.11726 0.11975 0.12175 0.12286 0.12501 0.12614 0.12737 0.13164 0.13353 0.14041 0.14756 0.14934 0.15078 0.15169 0.15970 0.16170 0.16498 0.17010 0.17350 0.17854 0.18203 0.18587 0.19083 0.19219 0.19396 0.19506 0.19747 0.20691 0.21147 0.22515 0.24056 0.24739 0.26154 0.26392 0.27635 0.28120 0.28471 0.29275 0.30561 0.31084 0.31359 0.32225 0.32752 0.32972 0.33621 0.33729 0.33835 0.33879 0.33911 0.33954 0.34119 0.34123 0.34203 0.34305 0.34354 0.34443 0.34524 0.34737 0.35037 0.35309 0.36061 0.36150 0.36220 0.36251 0.36777 0.37027 0.37208 0.37576 0.38015 0.40004 0.40944 0.44075 0.46583 0.47070 0.47145 0.47940 0.48873 0.50885 0.51790 0.52838 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 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1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 80.09 degrees. 1 2 1 0.00043479 0.00000083 0.00000003 0.00000047 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.64938 2.64905 2.97531 2.61984 2.05042 2.62501 2.04847 2.62970 2.04671 2.63810 2.88139 2.59739 2.89051 2.92429 2.88168 2.59363 2.06336 2.06336 2.06541 2.06683 2.06677 2.06420 2.62678 2.63500 2.65474 2.61931 2.04543 2.63525 2.66925 2.62707 2.04858 2.04596 2.96247 2.98050 5.73611 2.75876 2.74059 4.94364 2.07843 2.06752 2.06386 2.07993 2.06842 2.06481 2.08232 2.06454 2.05740 2.06451 2.08392 2.06281 1.32843 2.02805 2.07990 2.17524 2.12968 2.07607 2.07743 2.08791 2.10143 2.09375 2.11142 2.07863 2.09313 2.05539 2.16489 2.06191 2.15373 2.05032 2.07887 1.96046 1.89215 1.86695 1.89565 1.95876 1.88756 2.04004 1.92853 1.93141 1.95060 1.85874 1.89587 1.89589 1.92044 1.92136 1.94268 1.89845 1.88952 1.89041 2.04457 2.17335 2.06447 2.10004 2.04369 2.13943 2.09966 2.09889 2.08463 2.04766 2.08093 2.15448 2.10323 2.09265 2.08710 2.10919 2.08988 2.08412 2.13992 2.07793 1.48039 2.06502 1.66752 1.58928 1.98139 2.02805 1.52493 1.95137 2.23878 1.70449 1.84217 1.97239 1.99823 1.87739 1.84458 1.91885 1.87576 1.94567 2.01488 1.84225 1.87215 1.90350 1.94684 1.90816 1.92424 1.89443 1.90353 1.88538 1.89376 1.97966 1.92111 1.88015 1.88859 1.89817 0.00650 -3.13086 -3.13587 0.00995 0.00840 3.12480 -3.13236 -0.01596 2.63269 -0.48089 -2.02255 -0.50975 2.65985 1.11819 -0.01950 3.13635 3.11785 -0.00948 0.01794 -3.12475 -3.13785 0.00265 -0.00370 3.08899 3.13900 -0.05150 -0.00980 -3.12581 -3.10543 0.06174 0.37691 -1.71790 2.53352 -2.81377 1.37461 -0.65715 -2.53363 0.58389 -3.12548 -1.07107 1.04433 -1.03270 1.02171 3.13710 1.05329 3.10770 -1.06009 1.09145 -3.09957 -1.00320 -1.04336 1.04880 -3.13801 3.10986 -1.08117 1.01521 0.68603 -2.49931 2.84369 -0.34165 -1.34878 1.74907 -0.55314 2.58077 -0.12583 3.02388 3.05669 -0.07679 -3.07113 0.07037 0.02626 -3.11543 -3.06297 0.06260 0.07076 -3.08686 0.02725 -3.13578 -3.11425 0.00591 -0.01469 3.12409 -3.13953 -0.00075 1.20614 -2.77779 -1.08053 -1.95251 0.34674 2.04400 -0.03301 3.11138 3.12994 -0.00885 1.48915 -2.74691 -0.53183 -1.68025 0.36687 2.58195 -0.03602 2.01110 -2.05700 1.66692 -2.60546 -0.42098 -1.44787 0.56293 2.74741 -3.13863 -1.12783 1.05665 1.22262 -2.96521 -0.89499 -1.11352 0.98183 3.05206 3.07697 -1.11086 0.95936 2.94008 -1.25460 0.87648 -1.03000 1.05851 -3.09360 1.35467 -2.84000 -0.70893 0.00002 0.00116 -0.00010 -0.00031 -0.00000 -0.00033 0.00000 -0.00003 -0.00000 0.00020 -0.00031 0.00118 -0.00000 0.00000 -0.00003 0.00051 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00021 -0.00004 0.00057 -0.00014 0.00000 0.00003 0.00014 -0.00010 0.00000 -0.00000 -0.00000 0.00000 0.00024 -0.00000 0.00000 -0.00130 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.03468 0.00012 -0.00125 0.00112 0.00026 -0.00013 -0.00013 -0.00012 0.00006 0.00006 0.00016 -0.00008 -0.00008 0.00044 -0.00085 0.00040 -0.00087 0.00160 -0.00071 -0.00020 -0.00009 0.00041 0.00016 0.00011 -0.00041 0.00053 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00025 0.00019 -0.00033 0.00070 -0.00037 0.00004 -0.00002 -0.00002 -0.00005 0.00069 -0.00063 -0.00004 0.00002 0.00002 0.00017 -0.00008 -0.00008 -0.00014 0.00013 -0.00012 0.00001 0.00114 -0.00107 -0.00005 -0.00000 0.00012 0.00003 -0.00019 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00056 -0.00016 -0.00058 -0.00018 0.00047 0.00114 0.00049 0.00116 0.00083 0.00080 0.00211 0.00080 0.00078 0.00209 0.00020 0.00026 -0.00020 -0.00014 0.00030 -0.00005 0.00023 -0.00011 -0.00038 -0.00049 -0.00003 -0.00014 -0.00001 -0.00072 0.00012 -0.00059 0.00031 0.00029 0.00061 0.00020 0.00019 0.00050 -0.00059 0.00005 0.00020 0.00020 0.00020 0.00007 0.00007 0.00007 -0.00027 -0.00027 -0.00027 -0.00014 -0.00014 -0.00014 0.00006 0.00006 0.00006 0.00008 0.00008 0.00008 0.00016 -0.00017 0.00026 -0.00007 0.00026 -0.00007 0.00064 0.00085 -0.00072 -0.00094 -0.00040 -0.00062 0.00049 0.00038 0.00015 0.00004 0.00047 0.00074 0.00068 0.00095 0.00026 -0.00004 0.00036 0.00007 -0.00028 -0.00008 -0.00057 -0.00038 -0.00003 -0.00004 0.00014 0.00026 0.00025 0.00044 -0.00019 -0.00038 0.00011 -0.00008 0.00018 0.00018 0.00018 0.00021 0.00021 0.00021 -0.00039 -0.00039 -0.00039 0.00025 0.00025 0.00025 0.00023 0.00023 0.00023 -0.00048 -0.00048 -0.00048 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00008 0.00008 0.00008 0.00003 0.00003 0.00003 -0.00011 -0.00011 -0.00011 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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0.00083 -0.00004 -0.00024 -0.00063 0.00001 0.00002 0.00005 0.00006 0.00006 -0.00022 -0.00001 0.00003 0.00001 0.00002 0.00002 -0.00007 0.00009 -0.00019 0.00010 -0.00008 0.00012 -0.00004 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00004 0.00005 0.00004 0.00002 -0.00000 -0.00002 -0.00027 -0.00030 -0.00003 -0.00023 -0.00025 0.00001 -0.00003 -0.00001 -0.00004 -0.00002 0.00002 0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00005 -0.00003 -0.00006 -0.00004 0.00012 0.00011 0.00011 0.00013 0.00012 0.00012 -0.00008 -0.00010 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00007 -0.00010 -0.00008 -0.00011 -0.00008 -0.00011 0.00016 0.00014 -0.00007 -0.00004 -0.00004 -0.00002 0.00003 0.00003 0.00000 -0.00000 0.00004 0.00007 0.00002 0.00004 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00003 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2.96246 2.98051 5.73576 2.75874 2.74059 4.94371 2.07843 2.06752 2.06387 2.07991 2.06844 2.06480 2.08232 2.06454 2.05740 2.06451 2.08392 2.06281 1.32843 2.02805 2.07987 2.17527 2.12967 2.07607 2.07743 2.08791 2.10143 2.09375 2.11143 2.07863 2.09313 2.05539 2.16488 2.06193 2.15374 2.05027 2.07890 1.96045 1.89216 1.86696 1.89566 1.95875 1.88755 2.04006 1.92853 1.93141 1.95059 1.85874 1.89588 1.89589 1.92045 1.92137 1.94267 1.89845 1.88952 1.89041 2.04459 2.17334 2.06446 2.10006 2.04366 2.13943 2.09968 2.09889 2.08462 2.04768 2.08090 2.15449 2.10323 2.09265 2.08711 2.10918 2.08988 2.08413 2.13989 2.07800 1.48122 2.06497 1.66728 1.58865 1.98140 2.02807 1.52497 1.95144 2.23884 1.70427 1.84216 1.97242 1.99825 1.87741 1.84460 1.91878 1.87585 1.94548 2.01498 1.84217 1.87227 1.90346 1.94683 1.90816 1.92423 1.89443 1.90354 1.88538 1.89377 1.97967 1.92110 1.88014 1.88860 1.89817 0.00650 -3.13085 -3.13584 0.01000 0.00844 3.12482 -3.13236 -0.01598 2.63242 -0.48119 -2.02258 -0.50998 2.65960 1.11821 -0.01953 3.13634 3.11781 -0.00951 0.01796 -3.12472 -3.13784 0.00266 -0.00368 3.08901 3.13901 -0.05148 -0.00985 -3.12584 -3.10549 0.06171 0.37703 -1.71779 2.53363 -2.81363 1.37474 -0.65703 -2.53372 0.58379 -3.12550 -1.07109 1.04430 -1.03272 1.02169 3.13709 1.05327 3.10768 -1.06011 1.09145 -3.09957 -1.00320 -1.04336 1.04880 -3.13801 3.10987 -1.08115 1.01522 0.68596 -2.49941 2.84361 -0.34176 -1.34886 1.74896 -0.55298 2.58091 -0.12590 3.02383 3.05665 -0.07681 -3.07109 0.07040 0.02627 -3.11543 -3.06293 0.06267 0.07077 -3.08681 0.02726 -3.13577 -3.11423 0.00592 -0.01470 3.12408 -3.13956 -0.00078 1.20609 -2.77772 -1.08068 -1.95253 0.34684 2.04388 -0.03302 3.11138 3.12994 -0.00885 1.48902 -2.74702 -0.53199 -1.68036 0.36679 2.58182 -0.03699 2.01016 -2.05799 1.66850 -2.60402 -0.41968 -1.44631 0.56435 2.74869 -3.13645 -1.12579 1.05855 1.22254 -2.96530 -0.89508 -1.11371 0.98164 3.05186 3.07700 -1.11083 0.95939 2.93995 -1.25473 0.87634 -1.03003 1.05848 -3.09364 1.35460 -2.84008 -0.70901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.003671 0.000435 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.521410e-09 0.000000 1.401990 0.000000 2.439011 1.386359 0.000000 2.816644 2.399106 1.389098 0.000000 2.463433 2.790797 2.419885 1.391575 0.000000 1.401817 2.380333 2.757210 2.386497 1.396025 0.000000 2.148383 1.085037 2.135215 3.377351 3.875683 3.369624 0.000000 3.418071 2.148988 1.084002 2.146802 3.398744 3.841210 2.461511 0.000000 3.899602 3.375589 2.136791 1.083074 2.147884 3.375519 4.262163 2.457191 0.000000 3.828310 4.313254 3.844743 2.576200 1.524765 2.506297 5.398277 4.720059 2.804863 0.000000 2.373209 3.631204 4.131596 3.643557 2.388528 1.374479 4.513880 5.215594 4.529871 2.788603 0.000000 4.983585 5.145916 4.316626 2.935897 2.537032 3.802153 6.198895 4.942430 2.586417 1.529594 4.256291 0.000000 5.910155 6.183207 5.394465 4.008690 3.482241 4.638382 7.248387 6.019251 3.627447 2.168286 4.847263 1.091884 0.000000 5.209429 5.132602 4.106225 2.766569 2.805822 4.178991 6.137506 4.557793 2.110282 2.170362 4.850884 1.091885 1.749731 0.000000 5.077059 5.143445 4.290213 3.019045 2.810919 4.016482 6.146936 4.843137 2.643322 2.184910 4.550128 1.092966 1.774566 1.774575 0.000000 4.432645 4.983841 4.589789 3.432166 2.492005 3.178938 6.028183 5.433639 3.620149 1.547467 3.229221 2.499050 2.728975 2.726295 3.472311 0.000000 4.662675 4.946843 4.371515 3.271067 2.748740 3.601963 5.941112 5.066454 3.284959 2.179549 3.965547 2.732662 3.066012 2.503419 3.745223 1.093717 0.000000 5.448905 6.049036 5.620000 4.390977 3.449623 4.136926 7.103032 6.435773 4.434500 2.180201 3.963264 2.736013 2.509962 3.064234 3.750185 1.093687 1.778279 0.000000 4.079259 4.845930 4.747346 3.811912 2.725994 2.910731 5.832835 5.676069 4.251803 2.194604 2.691138 3.464796 3.740820 3.737896 4.336472 1.092329 1.771478 1.772019 0.000000 4.135323 4.955480 4.804266 3.711263 2.451006 2.776133 5.999303 5.769224 4.102382 1.524920 2.396314 2.535716 2.793623 3.482505 2.816165 2.487995 3.446485 2.739628 2.726396 0.000000 3.538945 4.661031 4.906940 4.121179 2.765248 2.340740 5.609021 5.962639 4.799072 2.488324 1.372488 3.791921 4.156626 4.627679 4.022363 3.141157 4.103968 3.558024 2.870008 1.390030 0.000000 5.437640 6.217361 5.979138 4.822892 3.707877 4.122496 7.248522 6.876168 5.019441 2.584541 3.652152 2.938309 2.762553 4.011660 3.018990 3.450444 4.405572 3.292015 3.835986 1.394384 2.390277 0.000000 4.525970 5.756552 6.160451 5.466306 4.141552 3.549794 6.605826 7.216894 6.152105 3.809375 2.369309 4.979380 5.178281 5.903375 5.108908 4.363509 5.388637 4.571587 3.997103 2.451278 1.404826 2.809130 0.000000 6.108407 7.051595 7.013190 5.978862 4.792617 4.891507 8.021728 7.954643 6.286945 3.841848 4.123150 4.319520 4.100663 5.396134 4.302752 4.584709 5.614776 4.365451 4.744234 2.411609 2.752748 1.386080 2.421853 0.000000 6.121603 6.726217 6.274486 5.012820 4.098854 4.800717 7.776256 7.066909 4.974308 2.823424 4.540874 2.592758 2.125211 3.635603 2.625413 3.668098 4.475934 3.349455 4.303766 2.153347 3.378251 1.082396 3.891369 2.137205 0.000000 5.733874 6.861869 7.096733 6.251433 4.967864 4.666918 7.749731 8.109650 6.770879 4.315461 3.629768 5.163095 5.126604 6.196824 5.192389 4.947983 6.018453 4.892885 4.801333 2.795527 2.390942 2.410427 1.394516 1.390183 3.385953 0.000000 7.154099 8.052219 7.947788 6.874542 5.757401 5.943666 9.020148 8.847233 7.081739 4.723537 5.206555 4.951252 4.563950 6.027625 4.854543 5.444571 6.445816 5.082645 5.689109 3.392965 3.836700 2.143473 3.398696 1.084064 2.458504 2.143775 0.000000 6.585187 7.759365 8.079909 7.291926 6.014905 5.616257 8.592262 9.094969 7.831995 5.397458 4.510521 6.217017 6.127620 7.261888 6.205771 5.977652 7.058028 5.866900 5.769991 3.878009 3.380183 3.385317 2.148217 2.140806 4.269220 1.082676 2.457042 0.000000 1.574467 2.568321 3.865174 4.390164 3.930764 2.636788 2.727974 4.717287 5.472782 5.137545 2.931762 6.413889 7.269289 6.721746 6.501312 5.602466 5.930068 6.556284 5.017593 5.132203 4.171123 6.371732 4.766344 6.768069 7.203507 6.084500 7.815994 6.751759 0.000000 4.626639 5.978803 6.664276 6.216522 4.940341 3.994725 6.669375 7.731069 7.044555 4.907007 2.720767 6.210020 6.493458 7.056739 6.353108 5.305491 6.266634 5.616177 4.702921 3.722580 2.430344 4.220656 1.412505 3.735620 5.302972 2.472026 4.612097 2.720522 4.386428 0.000000 2.756223 3.961336 5.150282 5.425763 4.657980 3.279848 4.207940 6.074237 6.488823 5.547920 2.922073 6.991603 7.690959 7.390443 7.229855 5.720269 6.181135 6.544471 4.904212 5.309405 4.115350 6.494595 4.411657 6.692697 7.435573 5.793619 7.739133 6.329103 1.567671 3.686674 0.000000 3.162574 4.483892 5.594094 5.700951 4.767211 3.393673 4.840372 6.575908 6.740588 5.473893 2.698120 6.912763 7.533486 7.461948 7.080871 5.779129 6.408130 6.494639 4.998441 4.938786 3.623202 5.975186 3.618225 5.977685 6.980763 4.955916 6.982731 5.387022 2.142810 2.722902 1.099857 0.000000 3.650512 4.695109 5.969710 6.387660 5.707591 4.338316 4.725261 6.813467 7.458242 6.631504 4.008338 8.073996 8.778430 8.442259 8.308400 6.741471 7.157656 7.558571 5.880066 6.391462 5.167505 7.552690 5.333906 7.677821 8.510439 6.694604 8.704843 7.127711 2.235054 4.425992 1.094083 1.770048 0.000000 2.950433 4.165205 5.188041 5.291045 4.430404 3.158257 4.564099 6.143514 6.301522 5.158554 2.685672 6.652887 7.279414 7.003460 7.049736 5.056362 5.490098 5.843537 4.136575 5.024775 3.902770 6.253208 4.322966 6.536938 7.163097 5.710193 7.598158 6.310666 2.251637 3.730799 1.092149 1.747004 1.790223 0.000000 2.716365 3.090320 4.455845 5.307978 5.142057 3.986398 2.693204 5.058894 6.351262 6.468261 4.415017 7.607781 8.532263 7.868277 7.543409 7.066635 7.323150 8.046619 6.551173 6.473574 5.550113 7.642976 6.029299 7.984728 8.447689 7.276893 8.987718 7.857013 1.577212 5.545644 2.700162 3.191783 2.803254 3.594374 0.000000 3.227275 3.349938 4.701908 5.697117 5.670147 4.575105 2.715354 5.171972 6.714643 7.049052 5.092892 8.187445 9.134999 8.326740 8.201575 7.490688 7.618329 8.510343 6.936080 7.219487 6.332702 8.461607 6.896072 8.882249 9.238253 8.191887 9.910883 8.799793 2.177496 6.389727 3.111422 3.857399 2.978415 3.852576 1.100649 0.000000 3.586666 4.135168 5.487339 6.255379 5.952803 4.711403 3.776296 6.116027 7.307530 7.176093 4.878556 8.366481 9.239232 8.721388 8.275311 7.780194 8.138270 8.703032 7.198597 6.979326 5.920910 8.063413 6.155414 8.227029 8.938704 7.374281 9.195965 7.816761 2.224837 5.461276 2.823417 3.092650 2.648442 3.865500 1.094563 1.748014 0.000000 2.879667 2.883788 4.123625 5.078311 5.114176 4.149252 2.367482 4.593732 6.054402 6.503016 4.783127 7.473468 8.448860 7.710584 7.270379 7.290612 7.510634 8.282588 6.925803 6.564718 5.796787 7.672605 6.342399 8.070589 8.397605 7.487286 9.031520 8.098802 2.272068 6.030802 3.630186 3.984525 3.864097 4.483616 1.092651 1.766135 1.781337 0.000000 4.933833 6.327868 7.064951 6.639529 5.341412 4.341000 6.992746 8.142142 7.486944 5.278715 3.004387 6.704507 6.943081 7.439194 7.058971 5.257068 6.157801 5.538158 4.430489 4.317498 3.051720 4.965181 2.402618 4.620628 6.011284 3.456066 5.502881 3.691991 4.564680 1.459871 3.462056 2.713421 4.072425 3.177213 5.848687 6.503354 5.781518 6.534305 0.000000 5.911313 7.287173 7.923620 7.366614 6.016275 5.174790 8.004923 9.005689 8.131301 5.699025 3.810532 7.050230 7.123567 7.819925 7.470070 5.523818 6.472491 5.595681 4.727772 4.658428 3.577910 5.081627 2.778284 4.589625 6.079666 3.465261 5.342197 3.534233 5.640832 2.127665 4.518170 3.808089 5.080044 4.120249 6.948437 7.586713 6.874830 7.627602 1.101915 0.000000 5.215619 6.610524 7.513379 7.267204 6.050101 4.897878 7.132066 8.566361 8.187216 6.180640 3.668683 7.640891 7.950339 8.332200 7.965204 6.155506 6.984015 6.516349 5.263413 5.293867 3.965311 5.995544 3.325451 5.619839 7.053585 4.382870 6.481508 4.485218 4.514216 2.092997 3.193637 2.446661 3.526204 3.060917 5.625387 6.216689 5.394778 6.418387 1.092506 1.781425 0.000000 4.285627 5.644507 6.328449 5.894291 4.620740 3.645551 6.349957 7.398137 6.738733 4.614472 2.376853 6.102208 6.397684 6.728193 6.565910 4.421325 5.241373 4.801872 3.504764 3.917692 2.724067 4.796763 2.613070 4.759097 5.786443 3.817398 5.731591 4.306526 4.083112 2.101625 3.033760 2.587609 3.770856 2.471125 5.515925 6.067671 5.631985 6.220646 1.088731 1.784168 1.764933 0.000000 5.817396 7.136801 7.873301 7.474236 6.240581 5.308050 7.741271 8.913886 8.288068 6.179428 4.111842 7.368982 7.588971 8.284628 7.391570 6.669382 7.661245 6.892998 6.114731 4.864558 3.698487 5.064804 2.430473 4.234742 6.118391 2.856373 4.871698 2.541278 5.392625 1.450260 4.667266 3.591045 5.201697 4.892291 6.299841 7.203703 5.993536 6.744634 2.409847 2.724059 2.627580 3.352413 0.000000 6.007554 7.336461 8.228104 7.991794 6.815401 5.727532 7.813421 9.251999 8.882508 6.932997 4.580278 8.199778 8.495765 9.060746 8.231605 7.366569 8.304215 7.676040 6.710169 5.724323 4.455119 6.065358 3.333440 5.307140 7.132206 3.932243 5.962963 3.620430 5.297832 2.074249 4.423330 3.348195 4.739853 4.772229 6.041205 6.892991 5.572932 6.581271 2.633785 3.068601 2.377032 3.603870 1.092490 0.000000 6.737291 8.070818 8.733065 8.217337 6.921066 6.094441 8.728800 9.788805 8.968535 6.646180 4.820838 7.782370 7.854959 8.734278 7.863666 7.010063 8.048967 7.070684 6.466587 5.257265 4.225255 5.248391 2.853799 4.238996 6.256930 2.886821 4.707916 2.263116 6.381023 2.142660 5.553215 4.513105 6.067616 5.635714 7.358574 8.233018 7.058489 7.827520 2.725079 2.577018 3.023650 3.741287 1.102762 1.772901 0.000000 5.918238 7.139401 7.818990 7.429936 6.277021 5.435060 7.730446 8.816830 8.203637 6.249415 4.398422 7.296942 7.543837 8.253543 7.159676 6.970260 7.958497 7.211274 6.554369 4.889961 3.863557 4.950166 2.643796 4.059371 5.952583 2.800759 4.602254 2.436336 5.589662 2.093186 5.142403 4.062195 5.719061 5.504122 6.350486 7.342781 6.040300 6.629079 3.356791 3.726032 3.620248 4.176788 1.091592 1.769289 1.783768 0.000000 3.290858 4.219431 5.060298 5.133153 4.423938 3.437603 4.619909 5.933578 6.045369 5.183207 3.239536 6.212914 6.915435 6.903198 5.920084 6.202524 6.878084 6.895649 5.883825 4.475649 3.532653 5.195211 3.522269 5.157958 6.077468 4.415148 6.017457 4.866837 3.035418 3.310852 3.548303 2.915280 4.239409 4.274853 3.446496 4.532300 3.425743 3.414736 4.398891 5.352071 4.562043 4.507406 3.756196 3.908253 4.818404 3.379075 0.000000 3.276492 4.379134 5.216386 5.169353 4.296694 3.241183 4.868771 6.160817 6.092971 4.928925 2.783421 6.060652 6.698426 6.789708 5.868689 5.841463 6.579855 6.488708 5.451447 4.116016 3.038054 4.848870 2.915485 4.748952 5.796574 3.899125 5.644931 4.348447 2.989929 2.616060 3.222144 2.458491 3.972497 3.855462 3.664466 4.709924 3.630162 3.812033 3.702179 4.649137 3.904842 3.847664 3.155703 3.353730 4.214510 2.909002 0.702974 0.000000 0.3471066 0.2954504 0.1815671 1 -894.440915192 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.63D-14 1.00D-09 XBig12= 1.34D+02 3.73D+00. AX will form 47 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.63D-14 1.00D-09 XBig12= 1.15D+01 4.07D-01. 144 vectors produced by pass 2 Test12= 4.63D-14 1.00D-09 XBig12= 3.70D-01 6.45D-02. 144 vectors produced by pass 3 Test12= 4.63D-14 1.00D-09 XBig12= 4.01D-03 6.48D-03. 144 vectors produced by pass 4 Test12= 4.63D-14 1.00D-09 XBig12= 3.50D-05 4.89D-04. 144 vectors produced by pass 5 Test12= 4.63D-14 1.00D-09 XBig12= 2.33D-07 3.43D-05. 135 vectors produced by pass 6 Test12= 4.63D-14 1.00D-09 XBig12= 1.47D-09 2.43D-06. 50 vectors produced by pass 7 Test12= 4.63D-14 1.00D-09 XBig12= 8.03D-12 1.45D-07. 3 vectors produced by pass 8 Test12= 4.63D-14 1.00D-09 XBig12= 4.46D-14 1.08D-08. 1 vectors produced by pass 9 Test12= 4.63D-14 1.00D-09 XBig12= 2.49D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 1053 with 147 vectors. Isotropic polarizability for W= 0.000000 287.07 Bohr**3. 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3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 40 H 1S 2S 3S 4S 5PX 5PY 5PZ 41 H 1S 2S 3S 4S 5PX 5PY 5PZ 42 H 1S 2S 3S 4S 5PX 5PY 5PZ 43 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 44 H 1S 2S 3S 4S 5PX 5PY 5PZ 45 H 1S 2S 3S 4S 5PX 5PY 5PZ 46 H 1S 2S 3S 4S 5PX 5PY 5PZ 47 H 1S 2S 3S 4S 5PX 5PY 5PZ 48 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 H 1S|2S|3S|4S|5PX|5PY|5PZ|48 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10440 0.88472 0.23584 0.22622 0.17493 0.75015 0.54175 0.52507 0.44642 0.46763 0.17655 0.17543 0.36468 -0.24823 -0.05862 -0.14259 -0.05504 0.00446 0.00853 0.00624 0.01888 0.01523 1.10445 0.88464 0.23764 0.22747 0.16971 0.75724 0.53154 0.51640 0.42808 0.46533 0.16691 0.27200 0.35437 -0.00318 0.00213 0.07554 0.04637 0.00406 0.01224 0.00566 0.01936 0.01967 1.10437 0.88471 0.23169 0.23142 0.17888 0.75176 0.52030 0.52193 0.44989 0.44574 0.24253 0.17978 0.35179 0.33709 0.07184 0.08656 0.04005 0.00581 0.00536 0.00995 0.02116 0.01611 1.10442 0.88466 0.23453 0.22980 0.17424 0.75625 0.52614 0.51857 0.43856 0.46435 0.19699 0.23602 0.34227 -0.25895 -0.00586 0.16210 0.00968 0.00503 0.01043 0.00699 0.01575 0.02099 1.10438 0.88473 0.23742 0.21947 0.18150 0.75262 0.52925 0.50959 0.45680 0.38517 0.19075 0.17496 0.35569 -0.16929 -0.14036 -0.02709 0.06157 0.00531 0.01244 0.00901 0.01714 0.02348 1.10461 0.88454 0.18544 0.24195 0.18942 0.76320 0.45512 0.53855 0.47097 0.44244 -0.00057 0.19968 0.32753 -0.02101 0.06743 0.05483 -0.01493 0.00971 0.02153 0.01151 0.03868 0.03690 0.27371 0.48798 0.04014 -0.04502 0.00531 0.01287 0.00641 0.27240 0.49548 0.02793 -0.05742 0.01409 0.00469 0.00594 0.27325 0.49153 0.05194 -0.01973 0.00880 0.01034 0.00634 1.10445 0.88497 0.20712 0.20566 0.20721 0.72643 0.50727 0.50728 0.51197 0.52951 0.27802 0.25239 0.29286 -0.33649 0.15156 0.22283 -0.11098 0.01431 0.01850 0.01807 0.01664 0.01649 1.08448 0.90858 0.29447 0.35315 0.32643 0.98757 0.64647 0.73935 0.69591 0.86390 0.40822 0.55386 0.51143 -0.06612 -0.07996 -0.07476 -0.06803 0.00350 0.00264 0.00320 0.00427 0.00208 1.10426 0.88494 0.21450 0.21544 0.21672 0.73282 0.50730 0.51025 0.51117 0.49500 0.30514 0.32190 0.31786 0.14460 -0.06582 0.04016 -0.03904 0.00707 0.01186 0.00855 0.00806 0.00919 0.27234 0.47840 0.06000 0.00003 0.00623 0.01111 0.00535 0.27242 0.47938 0.06036 -0.00190 0.01002 0.00546 0.00725 0.27139 0.47352 0.02970 0.00282 0.00522 0.00622 0.01027 1.10432 0.88483 0.21887 0.21467 0.20849 0.73764 0.51513 0.50644 0.49777 0.47739 0.34060 0.31597 0.26348 0.32824 0.04150 0.04844 0.04434 0.00637 0.01365 0.00887 0.00627 0.00949 0.27156 0.48037 0.04510 -0.00125 0.00981 0.00496 0.00718 0.27155 0.47989 0.04491 -0.00641 0.00641 0.01074 0.00479 0.27196 0.47606 0.03721 0.00284 0.00835 0.00716 0.00685 1.10439 0.88472 0.21233 0.21058 0.21462 0.75283 0.50136 0.49333 0.50058 0.38544 0.23916 0.23389 0.23755 0.15907 -0.09085 -0.37913 0.09959 0.01395 0.01629 0.01148 0.01330 0.01386 1.10451 0.88461 0.23051 0.20967 0.18512 0.75725 0.52483 0.49808 0.45823 0.44022 0.19268 0.18171 0.13349 0.07370 0.06092 -0.14141 0.15062 0.02493 0.02083 0.02309 0.02439 0.02117 1.10437 0.88469 0.22332 0.20696 0.21166 0.75071 0.51026 0.48694 0.49392 0.46534 0.22275 0.30458 0.25356 -0.54620 0.03557 0.01630 0.04190 0.01313 0.01302 0.00948 0.00917 0.01369 1.10445 0.88473 0.21788 0.19529 0.21779 0.75653 0.50806 0.47661 0.50844 0.38571 0.14987 0.17268 0.28465 -0.03806 0.05378 0.02197 -0.01156 0.01508 0.01856 0.01582 0.02791 0.01840 1.10439 0.88471 0.22372 0.20720 0.20920 0.75275 0.51083 0.48847 0.48979 0.43764 0.20673 0.27421 0.30169 0.36763 0.07431 -0.01081 0.08776 0.00963 0.01275 0.01069 0.01354 0.01310 0.27315 0.49204 0.05582 -0.01830 0.00844 0.01101 0.00630 1.10436 0.88468 0.21952 0.20838 0.21519 0.74961 0.50445 0.48936 0.49996 0.46001 0.27620 0.25766 0.25999 0.18479 0.13279 -0.18755 0.09992 0.01171 0.01149 0.01083 0.01249 0.00978 0.27251 0.49545 0.02572 -0.06454 0.00548 0.00787 0.01136 0.27272 0.48912 0.04920 -0.00644 0.01300 0.00555 0.00709 1.13282 0.85390 0.18562 0.20853 0.05838 0.66243 0.38349 0.43386 0.14758 0.36107 0.05513 0.05006 0.05914 0.12777 0.00168 -0.00130 0.04517 0.01002 0.01736 0.01824 0.03411 0.03767 1.09535 0.89599 0.27135 0.28692 0.23302 0.84061 0.61675 0.64144 0.55547 0.70472 0.43333 0.48993 0.31237 -0.48723 -0.13164 -0.00282 -0.10896 0.00682 0.00949 0.00733 0.00596 0.00560 1.10420 0.88485 0.22818 0.21416 0.21019 0.72515 0.54026 0.50289 0.50308 0.50212 0.37531 0.36127 0.35471 0.06968 -0.04320 0.02062 -0.03609 0.00272 0.00670 0.00982 0.00694 0.00501 0.26237 0.46431 0.07234 0.04639 0.00966 0.00551 0.01080 0.26970 0.48269 0.05890 -0.00164 0.00715 0.00947 0.00711 0.26958 0.47652 0.06408 -0.02911 0.00631 0.01071 0.00712 1.10421 0.88492 0.21433 0.22902 0.20762 0.72402 0.50510 0.54080 0.49587 0.51998 0.37316 0.36474 0.36258 0.21898 0.00803 -0.02680 0.00492 0.00650 0.00852 0.00237 0.00479 0.00861 0.26307 0.48254 0.03717 0.02102 0.00626 0.00757 0.01078 0.26789 0.47968 0.05249 0.01610 0.00944 0.00923 0.00539 0.27010 0.47649 0.06787 0.01123 0.00931 0.00614 0.00846 1.10438 0.88486 0.22031 0.22255 0.19240 0.73953 0.52157 0.52501 0.47195 0.49698 0.35551 0.34923 0.18457 -0.00024 -0.00841 0.05537 -0.03731 0.01731 0.01599 0.01239 0.00402 0.01628 0.27187 0.48384 0.06555 -0.01006 0.00862 0.00886 0.00305 0.27370 0.47873 0.04931 -0.01653 0.00598 0.01038 0.00487 0.27369 0.46153 0.05943 0.02657 0.01025 0.00552 0.00673 1.10436 0.88489 0.20519 0.21722 0.21436 0.73738 0.49683 0.51495 0.50990 0.49815 0.26109 0.32684 0.28702 0.07872 -0.00654 0.00030 -0.01310 0.01130 0.01532 0.01084 0.01106 0.01790 0.27311 0.48119 0.04188 -0.00658 0.00526 0.01055 0.00549 0.27209 0.48194 0.07172 0.00351 0.00921 0.00747 0.00427 0.27298 0.47575 0.03621 0.01785 0.00514 0.00498 0.01123 0.27216 0.52397 0.14608 0.05034 0.00534 0.00364 0.00184 0.26962 0.46229 0.35169 -0.11137 0.00556 0.00435 0.00221 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 39 40 41 42 43 44 45 46 47 48 C C C C C C H H H C O C H H H C H H H C C C C C H C H H B N C H H H C H H H C H H H C H H H H H 0.377359 -0.297633 -0.688727 -0.072935 0.225466 -0.007564 0.218587 0.236897 0.177524 -0.226059 -0.100672 -0.461931 0.166534 0.167000 0.200841 -0.792763 0.182285 0.188138 0.189574 0.171654 -0.059170 0.274904 0.015427 -0.669946 0.171547 -0.415607 0.246153 0.169759 0.117281 0.318212 -0.548572 0.128615 0.166622 0.194789 -0.762255 0.171585 0.159775 0.150393 -0.344233 0.168268 0.193559 0.156289 -0.383964 0.189095 0.149778 0.175852 -0.003385 0.015656 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 11 12 16 20 21 22 23 24 26 29 30 31 35 39 43 C C C C C C C O C C C C C C C C B N C C C C 0.377359 -0.079046 -0.451830 0.104588 0.225466 -0.007564 -0.226059 -0.100672 0.072444 -0.232766 0.171654 -0.059170 0.446451 0.015427 -0.423793 -0.245849 0.113896 0.333868 -0.058546 -0.280502 0.173883 0.130761 -0.00000 323.857 15.236 302.865 23.461 -49.265 234.481 295.578 14.472 279.511 12.538 -35.944 237.544 -1152.5181 -1128.5038 -3.7152 -0.0005 -0.0001 0.0005 3.7755 5.0211 39.2209 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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|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 -1152.4244 -1128.4001 39.1899 51.2758 58.7024 65.2637 99.9522 117.4583 135.8206 147.6023 151.6527 159.9185 167.2028 183.9055 209.1029 232.0710 237.9522 249.2775 257.3829 270.5567 283.9773 290.6955 296.7525 309.1248 312.1693 320.9960 334.0169 352.0257 375.9272 389.4008 397.8551 402.3958 452.6555 463.8689 465.8624 523.2691 537.6660 555.1070 573.0117 584.0596 596.1068 609.2087 660.8801 677.6532 687.8878 716.5540 767.4199 781.8393 793.8998 816.7530 825.9071 842.1639 855.6937 860.7775 890.6184 899.0794 915.5673 924.2970 944.7789 957.2208 976.5658 994.4045 1008.3241 1025.2357 1032.0655 1082.1413 1086.2570 1111.3725 1117.2935 1127.2409 1143.8964 1160.8175 1171.7005 1181.7106 1190.5193 1199.5562 1221.9355 1232.4216 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