Gaussian 16 GINC-EXP-1-13 WTGUO Title Card Required ES64L-G16RevC.01 7-Dec-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 41 41 83 83 407 (5D, 7F) def2SVP 117 117 C1[X(C19H19O2S)] C1[X(C19H19O2S)] RPBE1PBE def2SVP FTS #p opt=(recalc=10,ts,noeigen) freq scrf=(smd,solvent=thf) def2svpem=gd3bj pbe1pbe 292.26709999999986 -1 1 AuxInfo=1/0/N:22,18,14,26,38,34,36,32,33,4,11,2,10,31,1,8,7,9,3,12,13,30/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,21.1/rA:41CC3CC3HHC3C3C3C3C3O1O1CHHHCHHHCHHHCHHHSC3C3C3C3HC3HC3HHH/rB:s1;;s3;s1;s4;s2s3;s1;s3;s8s9;s1s4;s7;s9;s10;s14;s14;s14;s2;s18;s18;s18;s11;s22;s22;s22;s3;s26;s26;s26;s8;s30;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=TS_4_10_b.log nprocshared=16 mem=32GB #p opt=(recalc=10,ts,noeigen) freq scrf=(smd,solvent=thf) def2svp em=g 1/5=1,10=4,11=1,18=20,26=3,38=1,71=10/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=2,72=20,74=-13,124=41,140=1/1,2,3 4//1 5/5=2,38=5,53=20/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3,71=10/3(3) 2/9=110/2 7/9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=2,72=20,74=-13,124=41,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/5=1,11=1,18=20,26=3,71=10/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=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 39 40 41 12 12 12 12 1 1 12 12 12 12 12 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 32 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/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 R41 R42 R43 1 1 1 1 2 2 3 3 3 3 4 4 7 8 8 9 9 10 11 14 14 14 18 18 18 22 22 22 26 26 26 30 31 31 32 32 33 33 34 34 36 36 38 2 5 8 11 7 18 4 7 9 26 6 11 12 10 30 10 13 14 22 15 16 17 19 20 21 23 24 25 27 28 29 31 32 33 34 35 36 37 38 39 38 40 41 1.5227 1.1043 1.5276 1.5222 1.4443 1.4914 1.4874 1.5322 1.6548 1.5035 1.097 1.3462 1.2217 1.3478 1.7597 1.5109 1.2539 1.4839 1.4917 1.101 1.1005 1.1051 1.1049 1.1014 1.1072 1.1047 1.1005 1.104 1.1024 1.1012 1.1028 1.7761 1.3993 1.4022 1.3938 1.0929 1.3932 1.0938 1.3954 1.0935 1.3956 1.0934 1.0928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A76 2 2 2 5 5 8 1 1 7 4 4 4 7 7 9 3 3 6 2 2 3 1 1 10 3 3 10 8 8 9 1 1 4 10 10 10 15 15 16 2 2 2 19 19 20 11 11 11 23 23 24 3 3 3 27 27 28 8 30 30 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 5 8 11 8 11 11 7 18 18 7 9 26 9 26 26 6 11 11 3 12 12 10 30 30 10 13 13 9 14 14 4 22 22 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 111.501 106.6921 112.5409 111.5635 111.0367 103.1404 119.2543 116.8613 120.224 107.7432 117.2607 116.6047 81.3602 115.57 113.1784 119.3401 119.4112 121.1975 101.0889 129.2526 126.328 112.2043 121.2851 126.0207 118.005 115.8906 119.0423 115.3432 127.4247 117.2258 115.2554 118.9831 125.4097 108.2236 111.9721 111.1881 110.6204 106.9927 107.7398 110.4925 110.1408 113.458 108.3195 106.7607 107.4702 110.9927 111.7681 111.1639 108.1124 106.2063 108.3773 111.3979 107.8547 111.8964 108.2608 108.4135 108.928 106.2352 123.3104 117.1117 119.5543 119.833 119.5539 120.6123 120.1133 119.8553 120.0306 120.7605 119.1474 120.0918 120.4346 119.3919 120.1717 119.3025 120.3635 120.3338 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 8 8 11 11 2 2 5 5 11 11 2 2 5 5 8 8 1 1 18 18 1 1 1 7 7 7 7 7 9 9 26 26 4 4 9 9 26 26 4 4 7 7 26 26 4 4 4 7 7 7 9 9 9 3 3 6 6 1 1 30 30 1 10 3 3 13 13 8 8 8 9 9 9 1 1 1 4 4 4 8 8 30 30 33 33 30 30 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 30 30 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 18 18 18 18 18 18 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 11 11 11 11 10 10 10 10 30 30 10 10 10 10 14 14 14 14 14 14 22 22 22 22 22 22 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 38 7 18 7 18 7 18 10 30 10 30 10 30 4 22 4 22 4 22 3 12 3 12 19 20 21 19 20 21 6 11 6 11 6 11 2 12 2 12 2 12 10 13 10 13 10 13 27 28 29 27 28 29 27 28 29 1 22 1 22 9 14 9 14 31 31 8 14 8 14 15 16 17 15 16 17 23 24 25 23 24 25 32 33 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 41 -127.6715 30.8326 110.2876 -91.2083 -2.1347 156.3695 -32.303 155.2659 -154.3045 33.2644 86.4459 -85.9852 34.0801 -152.3608 159.8688 -26.5721 -80.5174 93.0417 -47.3834 152.6112 154.8466 -5.1588 50.8786 170.5137 -68.9741 -150.8367 -31.2016 89.3106 132.2693 -45.1606 -138.4504 44.1198 0.4258 -177.0041 70.6552 -128.5321 -45.3096 115.5031 -156.9411 3.8716 16.2394 166.6182 121.8127 -87.8085 -123.9923 26.3865 78.5052 -162.823 -43.0373 -49.6287 69.0432 -171.1711 -140.9871 -22.3152 97.4704 -9.5008 177.4144 173.1185 0.0337 4.1582 -174.8962 176.1581 -2.8964 114.0958 -57.2322 -61.5484 117.6072 149.0226 -31.8218 -143.2033 -21.0189 99.5634 37.7577 159.9421 -79.4756 65.7235 -173.494 -52.2534 -121.4273 -0.6448 120.5957 -18.123 163.6518 -178.2578 1.4181 -0.0739 179.602 177.9898 -2.3343 -0.3051 179.3708 0.2971 -179.9132 -179.3752 0.4144 0.4665 179.9796 -179.2088 0.3042 -0.1388 -179.955 -179.9265 0.2573 -0.244 179.5722 -179.7533 0.063 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 429 A 407 A 695 429 1997.7749982755 41 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02511 0.00136 0.00160 0.00246 0.00284 0.00448 0.01077 0.01120 0.01436 0.01482 0.01595 0.01702 0.01790 0.01832 0.01977 0.02070 0.02309 0.02392 0.02418 0.02483 0.02645 0.02738 0.02754 0.02944 0.03083 0.03766 0.04179 0.04496 0.04804 0.04928 0.05193 0.05314 0.05351 0.05379 0.05511 0.05519 0.05848 0.06109 0.07752 0.09302 0.10531 0.10734 0.11067 0.11119 0.11442 0.11491 0.11506 0.11616 0.11731 0.11902 0.11945 0.12320 0.12621 0.12834 0.13036 0.13238 0.13468 0.13868 0.14007 0.14127 0.14353 0.15184 0.16387 0.16796 0.17039 0.18003 0.18261 0.18420 0.18484 0.19032 0.19629 0.19977 0.20591 0.22192 0.23003 0.23393 0.24903 0.26691 0.26914 0.28651 0.29791 0.31217 0.31649 0.32246 0.32824 0.32973 0.33137 0.33176 0.33380 0.33588 0.33816 0.33872 0.34077 0.34205 0.34523 0.34747 0.34789 0.34966 0.35222 0.35307 0.35498 0.35957 0.36138 0.36323 0.36337 0.36564 0.37121 0.41939 0.43005 0.48066 0.48745 0.49510 0.52530 0.52742 0.57730 0.68627 0.82255 1.299123656e-11 0.00000000e+00 Linear search 1 2 0.00006815 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.87778 2.08685 2.88678 2.87645 2.72977 2.81844 2.81083 2.89525 3.12777 2.84126 2.07294 2.54388 2.30865 2.54702 3.32534 2.85527 2.36966 2.80420 2.81883 2.08070 2.07957 2.08836 2.08796 2.08120 2.09217 2.08755 2.07961 2.08618 2.08331 2.08101 2.08392 3.35645 2.64421 2.64983 2.63397 2.06521 2.63269 2.06695 2.63690 2.06634 2.63736 2.06627 2.06507 1.94595 1.86248 1.96405 1.94719 1.93793 1.80006 2.08101 2.03934 2.09783 1.87993 2.04692 2.03496 1.41995 2.01743 1.97546 2.08282 2.08410 2.11535 1.76400 2.25596 2.20530 1.95828 2.11680 2.19968 2.05888 2.02270 2.07772 2.01284 2.22432 2.04592 2.01139 2.07652 2.18916 1.88870 1.95435 1.94071 1.93067 1.86723 1.88054 1.92891 1.92246 1.97975 1.89067 1.86314 1.87562 1.93708 1.95076 1.94013 1.88697 1.85370 1.89156 1.94413 1.88270 1.95291 1.88957 1.89208 1.90109 1.85482 2.15254 2.04372 2.08652 2.09156 2.08664 2.10496 2.09640 2.09188 2.09489 2.10766 2.07950 2.09602 2.10200 2.08377 2.09738 2.08219 2.10075 2.10024 -2.22824 0.53494 1.92472 -1.59529 -0.03744 2.72573 -0.56259 2.71013 -2.69204 0.58069 1.50990 -1.50056 0.59561 -2.65815 2.79075 -0.46301 -1.40479 1.62464 -0.82774 2.66218 2.70515 -0.08811 0.89588 2.98446 -1.19571 -2.62797 -0.53939 1.56362 2.30752 -0.78861 -2.41766 0.76939 0.00660 -3.08953 1.23416 -2.24180 -0.79015 2.01708 -2.73861 0.06862 0.28503 2.90844 2.12699 -1.53279 -2.16276 0.46065 1.36992 -2.84188 -0.75115 -0.86579 1.20560 -2.98686 -2.46045 -0.38906 1.70166 -0.16633 3.09572 3.02160 0.00046 0.07201 -3.05336 3.07497 -0.05040 1.99179 -0.99953 -1.07470 2.05241 2.60170 -0.55438 -2.49846 -0.36602 1.73883 0.65963 2.79206 -1.38627 1.14638 -3.02874 -0.91267 -2.11978 -0.01171 2.10436 -0.31296 2.85910 -3.11176 0.02363 -0.00134 3.13406 3.10711 -0.04022 -0.00523 3.13063 0.00510 -3.14027 -3.13022 0.00759 0.00813 3.14123 -3.12772 0.00538 -0.00226 -3.14085 -3.14003 0.00456 -0.00437 3.13422 -3.13741 0.00119 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00005 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00008 -0.00008 -0.00009 -0.00008 -0.00008 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00009 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -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 2.87778 2.08685 2.88678 2.87645 2.72977 2.81844 2.81083 2.89525 3.12777 2.84126 2.07294 2.54388 2.30865 2.54702 3.32534 2.85527 2.36967 2.80420 2.81883 2.08070 2.07957 2.08836 2.08796 2.08120 2.09217 2.08755 2.07961 2.08618 2.08331 2.08101 2.08392 3.35645 2.64421 2.64983 2.63397 2.06521 2.63269 2.06695 2.63690 2.06634 2.63736 2.06627 2.06507 1.94596 1.86247 1.96405 1.94719 1.93793 1.80007 2.08101 2.03934 2.09784 1.87993 2.04691 2.03496 1.41995 2.01742 1.97546 2.08282 2.08410 2.11535 1.76400 2.25596 2.20530 1.95828 2.11680 2.19968 2.05889 2.02269 2.07771 2.01284 2.22432 2.04592 2.01140 2.07652 2.18915 1.88870 1.95435 1.94071 1.93067 1.86724 1.88054 1.92890 1.92247 1.97976 1.89067 1.86314 1.87562 1.93708 1.95076 1.94013 1.88697 1.85370 1.89156 1.94413 1.88270 1.95291 1.88957 1.89208 1.90109 1.85481 2.15254 2.04373 2.08653 2.09156 2.08664 2.10496 2.09640 2.09188 2.09489 2.10766 2.07951 2.09602 2.10200 2.08377 2.09738 2.08219 2.10075 2.10024 -2.22822 0.53498 1.92474 -1.59524 -0.03743 2.72578 -0.56260 2.71013 -2.69205 0.58069 1.50989 -1.50056 0.59559 -2.65816 2.79074 -0.46302 -1.40480 1.62463 -0.82775 2.66218 2.70511 -0.08815 0.89587 2.98445 -1.19572 -2.62795 -0.53937 1.56365 2.30752 -0.78861 -2.41766 0.76939 0.00660 -3.08953 1.23415 -2.24181 -0.79015 2.01708 -2.73861 0.06862 0.28503 2.90844 2.12699 -1.53279 -2.16276 0.46065 1.36994 -2.84186 -0.75113 -0.86578 1.20561 -2.98685 -2.46043 -0.38905 1.70168 -0.16633 3.09573 3.02160 0.00046 0.07202 -3.05335 3.07497 -0.05039 1.99184 -0.99947 -1.07471 2.05240 2.60169 -0.55438 -2.49854 -0.36610 1.73874 0.65955 2.79198 -1.38636 1.14638 -3.02874 -0.91267 -2.11978 -0.01171 2.10436 -0.31305 2.85901 -3.11175 0.02365 -0.00134 3.13407 3.10710 -0.04023 -0.00523 3.13062 0.00511 -3.14027 -3.13023 0.00758 0.00813 3.14123 -3.12772 0.00538 -0.00226 -3.14085 -3.14004 0.00456 -0.00437 3.13422 -3.13740 0.00119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000383 0.000068 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.930170e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 3 3 3 3 4 4 7 8 8 9 9 10 11 14 14 14 18 18 18 22 22 22 26 26 26 30 31 31 32 32 33 33 34 34 36 36 38 2 5 8 11 7 18 4 7 9 26 6 11 12 10 30 10 13 14 22 15 16 17 19 20 21 23 24 25 27 28 29 31 32 33 34 35 36 37 38 39 38 40 41 1.5229 1.1043 1.5276 1.5222 1.4445 1.4915 1.4874 1.5321 1.6551 1.5035 1.097 1.3462 1.2217 1.3478 1.7597 1.5109 1.254 1.4839 1.4917 1.1011 1.1005 1.1051 1.1049 1.1013 1.1071 1.1047 1.1005 1.104 1.1024 1.1012 1.1028 1.7762 1.3993 1.4022 1.3938 1.0929 1.3932 1.0938 1.3954 1.0935 1.3956 1.0934 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 2 2 2 5 5 8 1 1 7 4 4 4 7 7 9 3 3 6 2 2 3 1 1 10 3 3 10 8 8 9 1 1 4 10 10 10 15 15 16 2 2 2 19 19 20 11 11 11 23 23 24 3 3 3 27 27 28 8 30 30 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 5 8 11 8 11 11 7 18 18 7 9 26 9 26 26 6 11 11 3 12 12 10 30 30 10 13 13 9 14 14 4 22 22 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 111.4949 106.7121 112.5317 111.5657 111.0354 103.136 119.233 116.8454 120.1968 107.712 117.2797 116.5944 81.3573 115.59 113.1854 119.337 119.41 121.2004 101.0698 129.2567 126.3542 112.2013 121.2835 126.0324 117.9653 115.892 119.0443 115.3274 127.4442 117.2224 115.2444 118.9758 125.4294 108.2148 111.9759 111.1945 110.6195 106.9843 107.7472 110.5185 110.1491 113.4314 108.3276 106.7499 107.4652 110.9864 111.7701 111.1612 108.1156 106.2092 108.3786 111.3904 107.8707 111.8936 108.2645 108.4082 108.9242 106.2731 123.3315 117.0967 119.5491 119.8378 119.5558 120.6054 120.115 119.8558 120.0284 120.7598 119.1468 120.093 120.4359 119.3911 120.1712 119.3007 120.3641 120.335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 8 11 11 2 2 5 5 11 11 2 2 5 5 8 8 1 1 18 18 1 1 1 7 7 7 7 7 9 9 26 26 4 4 9 9 26 26 4 4 7 7 26 26 4 4 4 7 7 7 9 9 9 3 3 6 6 1 1 30 30 1 10 3 3 13 13 8 8 8 9 9 9 1 1 1 4 4 4 8 8 30 30 33 33 30 30 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 30 30 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 18 18 18 18 18 18 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 11 11 11 11 10 10 10 10 30 30 10 10 10 10 14 14 14 14 14 14 22 22 22 22 22 22 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 7 18 7 18 7 18 10 30 10 30 10 30 4 22 4 22 4 22 3 12 3 12 19 20 21 19 20 21 6 11 6 11 6 11 2 12 2 12 2 12 10 13 10 13 10 13 27 28 29 27 28 29 27 28 29 1 22 1 22 9 14 9 14 31 31 8 14 8 14 15 16 17 15 16 17 23 24 25 23 24 25 32 33 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 -127.6685 30.6495 110.2785 -91.4035 -2.1453 156.1727 -32.2341 155.2793 -154.2425 33.2709 86.5109 -85.9757 34.1257 -152.3009 159.8982 -26.5283 -80.4887 93.0848 -47.426 152.5317 154.9939 -5.0484 51.3301 170.9971 -68.5093 -150.5718 -30.9048 89.5888 132.2111 -45.1841 -138.522 44.0829 0.3781 -177.017 70.712 -128.4456 -45.2723 115.5701 -156.9108 3.9317 16.331 166.6412 121.8674 -87.8223 -123.9168 26.3935 78.4905 -162.8275 -43.0378 -49.6064 69.0756 -171.1347 -140.9736 -22.2916 97.4981 -9.5301 177.3718 173.1247 0.0266 4.1258 -174.9448 176.1831 -2.8875 114.1212 -57.269 -61.576 117.5942 149.0664 -31.7634 -143.151 -20.9713 99.6276 37.7938 159.9735 -79.4276 65.6826 -173.5338 -52.2921 -121.4546 -0.671 120.5707 -17.9311 163.8142 -178.2905 1.3542 -0.0765 179.5682 178.0241 -2.3043 -0.2998 179.3718 0.2923 -179.9245 -179.3486 0.4346 0.4658 179.9792 -179.2052 0.3082 -0.1295 -179.9576 -179.9106 0.2612 -0.2506 179.5777 -179.7602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0565329433 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.26709999999986 AuxInfo=1/0/N:22,18,14,26,38,34,36,32,33,4,11,2,10,31,1,8,7,9,3,12,13,30/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,21.1/rA:41CC3CC3HHC3C3C3C3C3O1O1CHHHCHHHCHHHCHHHSC3C3C3C3HC3HC3HHH/rB:s1;;s3;s1;s4;s2s3;s1;s3;s8s9;s1s4;s7;s9;s10;s14;s14;s14;s2;s18;s18;s18;s11;s22;s22;s22;s3;s26;s26;s26;s8;s30;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.522729 0.000000 2.736193 2.298901 0.000000 2.424434 2.794247 1.487361 0.000000 1.104325 2.184239 3.773307 3.334081 0.000000 3.451678 3.875123 2.239304 1.096959 4.279910 0.000000 2.560144 1.444326 1.532191 2.439029 3.340721 3.336207 0.000000 1.527638 2.447176 3.182787 3.011812 2.189355 3.933674 3.481720 0.000000 2.574316 1.965173 1.654838 2.684310 3.599658 3.595560 2.079498 2.417202 0.000000 2.388848 2.594280 2.714652 3.068593 3.299915 3.941228 3.280092 1.347840 1.510902 0.000000 1.522220 2.532387 2.447631 1.346165 2.177969 2.131970 2.816299 2.389171 3.083758 3.033850 0.000000 3.696293 2.410773 2.461342 3.471718 4.334896 4.201887 1.221750 4.654869 3.010276 4.364253 3.943193 0.000000 3.743158 2.828353 2.474444 3.773309 4.697662 4.574351 2.706653 3.499528 1.253902 2.386316 4.314672 3.214520 0.000000 3.834203 4.021449 3.803244 4.213476 4.675520 4.884564 4.579093 2.539618 2.556622 1.483918 4.336434 5.565070 2.883804 0.000000 4.449255 4.271199 4.079273 4.816889 5.304537 5.518265 4.714737 3.322765 2.650439 2.106234 5.075486 5.523544 2.467008 1.101046 0.000000 4.222462 4.634014 4.740086 4.958333 4.874559 5.633254 5.414034 2.741863 3.480574 2.152907 4.836405 6.443621 3.858993 1.100460 1.810178 0.000000 4.348655 4.632718 3.862123 4.141983 5.268766 4.582628 4.945175 3.142800 2.998249 2.146794 4.481599 5.933424 3.337263 1.105118 1.773358 1.781405 0.000000 2.568087 1.491371 3.691597 4.278166 2.691678 5.354750 2.545361 3.307339 3.018403 3.511999 3.860459 2.989461 3.475235 4.779860 4.837692 5.227938 5.601383 0.000000 2.779861 2.144449 4.292127 4.806831 2.786348 5.903742 3.416365 3.066496 3.268156 3.336390 4.256027 3.993902 3.687329 4.430894 4.489635 4.676447 5.383003 1.104876 0.000000 3.497411 2.137363 3.923919 4.814500 3.762022 5.850509 2.677103 4.125278 3.211858 4.014119 4.655993 2.715350 3.275756 5.135419 4.963616 5.691436 5.946973 1.101359 1.788492 0.000000 2.958358 2.182790 4.388007 4.752965 2.705032 5.785868 3.103162 3.974043 3.995058 4.431845 4.157098 3.392975 4.532582 5.763079 5.902448 6.142229 6.563012 1.107156 1.775406 1.780708 0.000000 2.596683 3.864442 3.866887 2.522748 2.708585 2.792500 4.224016 3.292687 4.527760 4.208719 1.491677 5.273171 5.772617 5.366465 6.247217 5.662640 5.420423 5.013770 5.314077 5.920265 5.090589 0.000000 2.932286 4.090003 4.477941 3.250026 2.676916 3.568419 4.491972 3.931065 5.157746 4.955070 2.150837 5.410673 6.380271 6.220955 7.048305 6.489591 6.388396 5.029030 5.395831 5.968457 4.862670 1.104684 0.000000 3.532384 4.663841 4.158955 2.680869 3.779970 2.491496 4.749345 4.118946 5.077794 4.845454 2.157255 5.733634 6.285188 5.877826 6.772246 6.238566 5.732297 5.926001 6.295939 6.755711 6.036107 1.100494 1.785299 0.000000 2.839038 4.304081 4.500224 3.247100 2.813301 3.561792 4.919896 3.097582 4.838603 4.168052 2.152422 6.047623 6.087354 5.161526 6.137230 5.248157 5.242918 5.336672 5.413412 6.316329 5.458738 1.103964 1.766295 1.787701 0.000000 4.238772 3.665002 1.503539 2.544770 5.272760 2.725978 2.568437 4.541805 2.637752 3.806565 3.780657 2.929674 2.862989 4.517102 4.587282 5.569003 4.323365 4.913766 5.557451 4.886450 5.636008 5.065975 5.713738 5.106557 5.749163 0.000000 4.771466 4.108220 2.164590 2.982021 5.708522 2.999320 2.777737 5.344357 3.511845 4.758437 4.199981 2.775773 3.713156 5.583774 5.645549 6.621702 5.414231 5.284658 6.082699 5.189812 5.853161 5.386482 5.887338 5.342302 6.217035 1.102424 0.000000 4.702497 3.884985 2.118613 3.437588 5.744791 3.764719 2.869675 4.839589 2.583649 3.878637 4.551139 3.026005 2.299121 4.391107 4.195583 5.483606 4.285824 4.916299 5.493226 4.684495 5.754912 5.931318 6.572613 6.078724 6.531121 1.101189 1.785703 0.000000 4.735598 4.453417 2.171037 2.736298 5.795579 2.562791 3.519728 4.826137 3.217296 4.065466 4.049136 4.007422 3.501444 4.534391 4.710683 5.561100 4.076316 5.791589 6.335617 5.858218 6.531924 5.160738 5.946781 5.018395 5.769806 1.102768 1.788703 1.793471 0.000000 2.867411 4.081757 4.818171 4.317038 2.973317 5.031818 5.188567 1.759679 4.116492 2.775376 3.452074 6.368692 5.116059 3.294231 4.244075 2.889552 3.783002 4.699009 4.204218 5.615977 5.175885 3.663292 4.273138 4.464731 2.930224 6.124272 6.943471 6.473712 6.225680 0.000000 3.966098 5.194337 5.170965 4.473518 4.322820 4.848474 5.983411 2.828195 4.727127 3.373396 3.924037 7.199757 5.701004 3.414248 4.504073 3.020026 3.375431 6.113230 5.750468 6.948735 6.672150 3.908162 4.788278 4.314186 3.099768 6.215711 7.090840 6.654171 5.998899 1.776121 0.000000 4.039428 5.151760 4.523782 3.737581 4.643638 3.864760 5.612524 3.112414 4.419792 3.338687 3.553478 6.801038 5.394676 3.395187 4.466386 3.398361 2.973399 6.324447 6.176699 7.068338 6.937698 3.621808 4.669449 3.724010 3.099459 5.345843 6.198208 5.885144 4.947656 2.800402 1.399268 0.000000 5.280546 6.527599 6.559915 5.847782 5.501362 6.143375 7.373653 4.112246 6.047274 4.628701 5.269700 8.588343 6.942825 4.395278 5.426870 3.744702 4.310218 7.337294 6.857495 8.186428 7.865326 5.054941 5.861477 5.386470 4.112531 7.552948 8.446955 7.959147 7.262365 2.718597 1.402210 2.420686 0.000000 5.380525 6.449983 5.516823 4.699059 5.990329 4.539393 6.758180 4.493163 5.555455 4.568844 4.708377 7.904894 6.427516 4.357759 5.356580 4.335623 3.666555 7.675355 7.549753 8.377548 8.300200 4.603706 5.660461 4.417899 4.105803 6.076070 6.900496 6.635704 5.454173 4.082403 2.416865 1.393838 2.784325 0.000000 3.327515 4.312696 3.465443 2.672432 4.093700 2.839966 4.611690 2.642438 3.564666 2.752140 2.683935 5.780159 4.597631 3.134892 4.133994 3.464025 2.740930 5.604453 5.614465 6.294009 6.232512 3.050923 4.133669 3.155647 2.849037 4.298871 5.122562 4.902848 3.958939 2.962336 2.158923 1.092893 3.409926 2.165324 0.000000 6.361164 7.589998 7.274287 6.497158 6.673465 6.580105 8.273303 5.234261 6.917697 5.580450 6.101676 9.480299 7.770270 5.177055 6.182369 4.617234 4.815839 8.526397 8.115108 9.337331 9.086345 5.791544 6.670288 5.878634 4.909660 8.079679 8.967306 8.523733 7.609673 4.028844 2.422249 2.791398 1.393163 2.408562 3.884256 0.000000 5.633413 6.874622 7.226738 6.574595 5.687169 6.982004 7.876707 4.457322 6.559841 5.085333 5.852680 9.079750 7.423353 4.861984 5.824194 4.041881 4.978421 7.489582 6.881008 8.367291 7.960828 5.619105 6.292548 6.087751 4.608632 8.317730 9.215148 8.668601 8.124130 2.828181 2.165535 3.412312 1.093779 3.878064 4.313005 2.159277 0.000000 6.411990 7.565248 6.834821 6.020591 6.890122 5.900034 8.013985 5.397511 6.715664 5.563573 5.876424 9.185780 7.551914 5.167626 6.157360 4.875415 4.546993 8.682555 8.425387 9.429939 9.286665 5.609075 6.591726 5.467827 4.916144 7.436668 8.285050 7.942584 6.817490 4.577686 2.803663 2.424757 2.420433 1.395404 3.416899 1.395625 3.410687 0.000000 5.789518 6.733024 5.443439 4.634936 6.499048 4.248035 6.810042 5.063966 5.724120 4.982261 4.912330 7.884150 6.537597 4.800110 5.706444 4.986337 3.952167 8.063080 8.064322 8.690300 8.703712 4.864094 5.941148 4.469288 4.585459 5.757947 6.513382 6.370177 4.987519 4.949795 3.403148 2.150138 3.877759 1.093460 2.482998 3.402750 4.971493 2.161680 0.000000 7.356931 8.600499 8.358016 7.584170 7.597626 7.659721 9.334268 6.207590 7.946904 6.570856 7.148244 10.543606 8.765012 6.081873 7.040881 5.416752 5.747850 9.469537 8.992151 10.291970 10.010310 6.766295 7.590337 6.850110 5.832534 9.159943 10.055611 9.580255 8.675496 4.869807 3.409436 3.884789 2.152137 3.403206 4.977638 1.093421 2.477199 2.162697 4.311559 0.000000 7.433721 8.559689 7.664058 6.842673 7.934328 6.592650 8.918566 6.451393 7.629109 6.543897 6.800374 10.064603 8.415331 6.066629 7.000765 5.806734 5.340994 9.718421 9.487455 10.440314 10.332215 6.483540 7.464592 6.209743 5.840510 8.125853 8.945805 8.639242 7.402417 5.670272 3.896446 3.414893 3.411445 2.164010 4.319644 2.163895 4.313328 1.092787 2.496042 2.497070 0.000000 C19H19O2S(1-) C1 1 C1 1 C1 1 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 0 292.26709999999986 AuxInfo=1/0/N:22,18,14,26,38,34,36,32,33,4,11,2,10,31,1,8,7,9,3,12,13,30/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,21.1/rA:41CC3CC3HHC3C3C3C3C3O1O1CHHHCHHHCHHHCHHHSC3C3C3C3HC3HC3HHH/rB:s1;;s3;s1;s4;s2s3;s1;s3;s8s9;s1s4;s7;s9;s10;s14;s14;s14;s2;s18;s18;s18;s11;s22;s22;s22;s3;s26;s26;s26;s8;s30;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5436866 0.1897478 0.1840857 -88.99471 -19.13252 -19.09008 -10.25875 -10.25631 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0.29467 0.30661 0.31889 0.32035 0.32786 0.33633 0.35247 0.36521 0.36799 0.37741 0.38824 0.40325 0.41164 0.41934 0.43409 0.43779 0.44844 0.45587 0.46135 0.46332 0.48077 0.48834 0.49760 0.49929 0.50299 0.50889 0.51099 0.51925 0.53363 0.53764 0.54544 0.55510 0.56512 0.56932 0.57085 0.58923 0.60135 0.60386 0.60913 0.61596 0.62343 0.63408 0.63945 0.65060 0.65778 0.66571 0.66658 0.67419 0.67671 0.67792 0.68628 0.68778 0.69406 0.69709 0.70115 0.70566 0.70660 0.71076 0.71619 0.72236 0.72474 0.72696 0.73408 0.73489 0.74005 0.74355 0.74568 0.74882 0.75079 0.75730 0.75850 0.76425 0.76742 0.77304 0.77601 0.78417 0.78701 0.79199 0.79838 0.80415 0.81293 0.82758 0.83463 0.84954 0.85396 0.86299 0.87500 0.87996 0.90120 0.90924 0.91756 0.92498 0.95541 0.95919 0.96891 0.97791 0.98861 1.00623 1.02617 1.03374 1.04710 1.05618 1.06392 1.08496 1.09008 1.10675 1.12401 1.14335 1.15897 1.16905 1.18178 1.20938 1.21593 1.22542 1.23677 1.25394 1.25858 1.26750 1.28209 1.28641 1.29789 1.30658 1.30850 1.32248 1.32856 1.33264 1.34939 1.36404 1.37148 1.37983 1.40031 1.43958 1.47539 1.51034 1.52035 1.52499 1.52682 1.55563 1.56172 1.56665 1.57591 1.58668 1.59247 1.59836 1.60772 1.61946 1.62157 1.64878 1.66504 1.68465 1.69584 1.71278 1.71907 1.73177 1.74258 1.75423 1.76231 1.77233 1.77647 1.77912 1.78687 1.79070 1.79705 1.80770 1.81315 1.82054 1.82594 1.83395 1.83678 1.84003 1.84432 1.85104 1.85680 1.86281 1.86792 1.88005 1.88356 1.90055 1.90199 1.90916 1.92623 1.93208 1.93640 1.94716 1.96224 1.97283 1.98722 1.99604 1.99643 2.00593 2.01991 2.02667 2.04059 2.04689 2.05789 2.06369 2.07572 2.08011 2.09618 2.10901 2.11775 2.12014 2.13559 2.15447 2.16064 2.17559 2.18807 2.19273 2.19886 2.22578 2.23759 2.25249 2.26205 2.27685 2.29977 2.30739 2.31265 2.31969 2.33128 2.33368 2.34147 2.35130 2.36444 2.37419 2.38174 2.39265 2.40972 2.42573 2.43527 2.45041 2.45384 2.47743 2.48066 2.51465 2.53846 2.55425 2.55687 2.57861 2.59205 2.62273 2.63151 2.64125 2.64665 2.65178 2.65672 2.66554 2.68155 2.70322 2.72687 2.73532 2.75325 2.75747 2.77615 2.78017 2.79051 2.80444 2.82256 2.83169 2.85269 2.86005 2.86441 2.89256 2.90770 2.91376 2.92356 2.93249 2.96961 2.98763 2.99495 3.00128 3.00473 3.01263 3.02234 3.04450 3.05762 3.06592 3.08928 3.12461 3.14943 3.17131 3.23850 3.25418 3.27684 3.32841 3.39710 3.48889 3.63948 3.70644 3.74106 1-A. 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 C C C C H H C C C C C O O C H H H C H H H C H H H C H H H S C C C C H C H C H H H 0.075892 -0.379055 -0.321498 0.015510 -0.000004 -0.002646 0.246218 -0.236121 0.038225 -0.034801 -0.178242 -0.301080 -0.419700 0.039312 0.038810 0.037543 0.051092 0.051042 0.021909 0.024692 0.030579 0.039616 0.048726 0.033966 0.041758 0.044651 0.020796 0.020286 0.018185 0.022884 -0.090257 -0.036400 -0.032531 -0.032953 0.045788 -0.043150 0.031122 -0.047570 0.037846 0.041601 0.037959 -1.00000 -13.0466 -0.2640 3.7603 13.5802 -189.6804 -141.3324 -153.8156 -9.6380 9.2658 2.5885 -28.0709 20.2771 7.7939 -9.6380 9.2658 2.5885 -247.2300 14.1213 21.3281 -14.5339 -21.2420 2.6668 -15.8238 -7.9640 6.6147 0.6889 -6623.1039 -1616.1165 -1409.7414 -92.6136 43.1278 -40.4800 5.8927 50.3856 6.4046 -1258.3503 -1385.0803 -499.0274 30.3900 5.2570 -12.5016 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 0 292.26709999999986 AuxInfo=1/0/N:22,18,14,26,38,34,36,32,33,4,11,2,10,31,1,8,7,9,3,12,13,30/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,21.1/rA:41CC3CC3HHC3C3C3C3C3O1O1CHHHCHHHCHHHCHHHSC3C3C3C3HC3HC3HHH/rB:s1;;s3;s1;s4;s2s3;s1;s3;s8s9;s1s4;s7;s9;s10;s14;s14;s14;s2;s18;s18;s18;s11;s22;s22;s22;s3;s26;s26;s26;s8;s30;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.522856 0.000000 2.735962 2.298668 0.000000 2.424226 2.794091 1.487430 0.000000 1.104314 2.184267 3.773139 3.333971 0.000000 3.451515 3.874886 2.239326 1.096952 4.279842 0.000000 2.560152 1.444533 1.532098 2.438523 3.340694 3.335405 0.000000 1.527616 2.447578 3.182220 3.011209 2.189354 3.933167 3.481973 0.000000 2.573824 1.964240 1.655142 2.684902 3.598916 3.596405 2.079589 2.417015 0.000000 2.388774 2.594255 2.714391 3.068732 3.299679 3.941600 3.280436 1.347824 1.510945 0.000000 1.522150 2.532298 2.447676 1.346165 2.177883 2.131995 2.815790 2.389026 3.084145 3.034350 0.000000 3.696085 2.410948 2.461482 3.470884 4.334496 4.200534 1.221687 4.655334 3.010952 4.365063 3.942133 0.000000 3.742853 2.827650 2.474790 3.773908 4.697043 4.575205 2.706987 3.499617 1.253972 2.386438 4.315091 3.215846 0.000000 3.834257 4.021226 3.802896 4.213879 4.675427 4.885387 4.579241 2.539816 2.556610 1.483917 4.337311 5.565800 2.883575 0.000000 4.448794 4.270409 4.079396 4.817658 5.303653 5.519656 4.714897 3.322608 2.650449 2.106130 5.076228 5.524520 2.466859 1.101061 0.000000 4.222636 4.634258 4.739661 4.958329 4.874652 5.633504 5.414474 2.742150 3.480688 2.152954 4.836997 6.444708 3.859146 1.100462 1.810182 0.000000 4.349248 4.632413 3.861329 4.142683 5.269466 4.583873 4.944777 3.143457 2.997931 2.146870 4.483227 5.933301 3.336122 1.105114 1.773270 1.781486 0.000000 2.568047 1.491454 3.691884 4.277782 2.690584 5.354145 2.545263 3.309610 3.019351 3.514399 3.859657 2.989119 3.476763 4.782456 4.839681 5.231366 5.603536 0.000000 2.783252 2.144867 4.292170 4.808415 2.790130 5.905322 3.415799 3.071513 3.267297 3.338858 4.258788 3.992231 3.684975 4.432827 4.489126 4.680091 5.384919 1.104899 0.000000 3.498031 2.137514 3.925092 4.814221 3.760715 5.849727 2.675626 4.130834 3.216809 4.021311 4.655029 2.711920 3.282574 5.144017 4.972519 5.701172 5.954285 1.101325 1.788575 0.000000 2.954325 2.182519 4.388090 4.750462 2.698668 5.783079 3.104650 3.971756 3.995263 4.431195 4.152548 3.396294 4.534832 5.762822 5.902626 6.141986 6.562520 1.107127 1.775277 1.780602 0.000000 2.596510 3.864093 3.867035 2.522955 2.708161 2.792923 4.223134 3.292878 4.528351 4.209688 1.491659 5.271363 5.773243 5.368250 6.248697 5.664074 5.423562 5.012097 5.317303 5.917932 5.083780 0.000000 2.931698 4.088983 4.477813 3.250254 2.676054 3.569048 4.490535 3.930891 5.157520 4.955394 2.150741 5.408048 6.380006 6.222036 7.048824 6.490491 6.390905 5.025719 5.397924 5.963260 4.854106 1.104683 0.000000 3.532280 4.663526 4.159345 2.681257 3.779560 2.492182 4.748349 4.119318 5.078945 4.846901 2.157257 5.731536 6.286397 5.880344 6.774694 6.240577 5.736300 5.924343 6.298983 6.753251 6.029594 1.100484 1.785326 0.000000 2.839054 4.304100 4.500358 3.247095 2.813025 3.561911 4.919413 3.098031 4.839401 4.169277 2.152368 6.046414 6.088263 5.163703 6.139031 5.249990 5.246619 5.335968 5.417927 6.315963 5.452054 1.103958 1.766323 1.787703 0.000000 4.238510 3.664899 1.503530 2.544680 5.272624 2.725758 2.568632 4.540940 2.638110 3.805946 3.780596 2.930506 2.863522 4.516125 4.587268 5.567885 4.321300 4.914402 5.556783 4.888108 5.637563 5.066077 5.713771 5.106910 5.749117 0.000000 4.771337 4.108256 2.164501 2.981693 5.708602 2.998530 2.777788 5.343635 3.512076 4.757929 4.199756 2.776185 3.713519 5.582882 5.645491 6.620717 5.412277 5.284822 6.081795 5.189341 5.855096 5.386220 5.887164 5.341995 6.216664 1.102440 0.000000 4.702555 3.885222 2.118839 3.437742 5.744919 3.764711 2.870462 4.839155 2.584182 3.878234 4.551370 3.027927 2.299868 4.390026 4.195439 5.482605 4.283157 4.917891 5.492162 4.688237 5.758184 5.931680 6.572733 6.079348 6.531452 1.101225 1.785788 0.000000 4.735017 4.453129 2.170991 2.736086 5.795110 2.562657 3.519764 4.824767 3.217832 4.064613 4.048892 4.008065 3.502297 4.533313 4.710998 5.559542 4.074200 5.792210 6.335388 5.860519 6.532551 5.160845 5.946965 5.018961 5.769573 1.102763 1.788653 1.793454 0.000000 2.867383 4.082158 4.817582 4.316317 2.973339 5.031157 5.188730 1.759693 4.116461 2.775515 3.451815 6.368999 5.116292 3.294915 4.244288 2.890238 3.784673 4.701211 4.210491 5.621677 5.172307 3.663475 4.273193 4.465068 2.930644 6.123245 6.942543 6.473134 6.224011 0.000000 3.967009 5.195559 5.171491 4.473980 4.323614 4.849002 5.984415 2.828935 4.728635 3.374820 3.925035 7.200834 5.702660 3.416482 4.506211 3.021498 3.379139 6.116060 5.756734 6.955364 6.669324 3.909902 4.789925 4.316263 3.101624 6.215566 7.090640 6.654397 5.998064 1.776155 0.000000 4.041909 5.153760 4.524895 3.739877 4.646479 3.867351 5.614256 3.113279 4.421097 3.339206 3.557109 6.802691 5.395423 3.394921 4.466386 3.396712 2.974158 6.327625 6.182417 7.074553 6.936437 3.627501 4.675094 3.730404 3.105228 5.345650 6.198321 5.884643 4.946558 2.800694 1.399254 0.000000 5.280818 6.528749 6.560895 5.848044 5.500947 6.143693 7.374768 4.113155 6.049765 4.631240 5.269799 8.589620 6.945990 4.399878 5.431605 3.748930 4.316653 7.340183 6.864125 8.193834 7.861732 5.054917 5.861113 5.386903 4.112239 7.553643 8.447280 7.960597 7.262544 2.718430 1.402230 2.420625 0.000000 5.383091 6.452272 5.518722 4.702068 5.993132 4.543028 6.760385 4.494194 5.557572 4.569991 4.712226 7.907048 6.429141 4.358420 5.357703 4.334605 3.668473 7.678740 7.555487 8.384160 8.299134 4.609632 5.666557 4.425112 4.111395 6.076788 6.901403 6.635997 5.454165 4.082644 2.416911 1.393838 2.784311 0.000000 3.331049 4.315013 3.466189 2.675675 4.097952 2.843412 4.613531 2.643169 3.564880 2.751199 2.689513 5.781784 4.596782 3.131995 4.131498 3.460328 2.737957 5.607669 5.619674 6.299402 6.232371 3.059006 4.141530 3.164284 2.856768 4.297668 5.122135 4.900913 3.956454 2.962830 2.158905 1.092863 3.409870 2.165226 0.000000 6.361985 7.591565 7.275905 6.498251 6.673675 6.581394 8.274914 5.235327 6.920711 5.583148 6.102629 9.482055 7.773884 5.181629 6.187434 4.620850 4.822522 8.529557 8.121674 9.345020 9.083223 5.792704 6.671230 5.880436 4.910482 8.080976 8.968221 8.525630 7.610531 4.028758 2.422285 2.791332 1.393161 2.408531 3.884157 0.000000 5.632868 6.875366 7.227473 6.574139 5.685510 6.981526 7.877489 4.458140 6.562399 5.088205 5.851651 9.080771 7.426984 4.867587 5.829978 4.047797 4.985662 7.492231 6.887797 8.374863 7.956392 5.617223 6.289976 6.086281 4.606361 8.318467 9.215362 8.670431 8.124415 2.827865 2.165559 3.412272 1.093781 3.878051 4.312994 2.159253 0.000000 6.413800 7.567321 6.836857 6.022849 6.891745 5.902740 8.016086 5.398646 6.718530 5.565699 5.878952 9.187941 7.554867 5.170518 6.160831 4.876747 4.551779 8.685954 8.431598 9.437295 9.284679 5.612774 6.595519 5.472528 4.919483 7.438028 8.286267 7.944016 6.818357 4.577791 2.803735 2.424735 2.420451 1.395388 3.416802 1.395629 3.410687 0.000000 5.792679 6.735601 5.445625 4.638972 6.502706 4.253157 6.812573 5.064928 5.725957 4.982819 4.917325 7.886574 6.538542 4.799365 5.706232 4.983938 3.951981 8.066505 8.069563 8.696416 8.703527 4.871765 5.949223 4.478835 4.592394 5.758635 6.514526 6.369911 4.987404 4.950082 3.403173 2.150134 3.877746 1.093461 2.482862 3.402735 4.971481 2.161679 0.000000 7.357384 8.601962 8.359757 7.585038 7.597192 7.660758 9.335861 6.208674 7.950289 6.573957 7.148666 10.545402 8.769315 6.087373 7.047096 5.421467 5.755517 9.472672 8.998861 10.300019 10.006710 6.766466 7.590106 6.850884 5.832272 9.161605 10.056743 9.582754 8.676815 4.869631 3.409462 3.884723 2.152128 3.403177 4.977540 1.093421 2.477148 2.162696 4.311552 0.000000 7.435684 8.561938 7.666445 6.845308 7.936093 6.595855 8.920921 6.452581 7.632262 6.546135 6.803165 10.067040 8.418596 6.069592 7.004506 5.808018 5.345781 9.721939 9.493632 10.447825 10.330430 6.487544 7.468793 6.214899 5.843996 8.127638 8.947439 8.641023 7.403807 5.670373 3.896517 3.414878 3.411465 2.164001 4.319541 2.163910 4.313323 1.092786 2.496057 2.497085 0.000000 C19H19O2S(1-) C1 1 C1 1 C1 1 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 0 292.26709999999986 AuxInfo=1/0/N:22,18,14,26,38,34,36,32,33,4,11,2,10,31,1,8,7,9,3,12,13,30/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,21.1/rA:41CC3CC3HHC3C3C3C3C3O1O1CHHHCHHHCHHHCHHHSC3C3C3C3HC3HC3HHH/rB:s1;;s3;s1;s4;s2s3;s1;s3;s8s9;s1s4;s7;s9;s10;s14;s14;s14;s2;s18;s18;s18;s11;s22;s22;s22;s3;s26;s26;s26;s8;s30;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5436806 0.1896559 0.1840077 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= 426 426 426 426 426 MxSgAt= 41 MxSgA2= 41. 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. One-electron integral symmetry used in STVInt 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= 427 426 426 427 427 MxSgAt= 41 MxSgA2= 41. 1 Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12366 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3486640130. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 83028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4294967296 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 2.69D-14 1.00D-09 XBig12= 1.66D-01 9.70D-02. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.69D-14 1.00D-09 XBig12= 2.31D-02 3.18D-02. 120 vectors produced by pass 2 Test12= 2.69D-14 1.00D-09 XBig12= 2.43D-04 2.01D-03. 120 vectors produced by pass 3 Test12= 2.69D-14 1.00D-09 XBig12= 1.12D-06 1.22D-04. 120 vectors produced by pass 4 Test12= 2.69D-14 1.00D-09 XBig12= 2.72D-09 4.10D-06. 113 vectors produced by pass 5 Test12= 2.69D-14 1.00D-09 XBig12= 3.97D-12 2.00D-07. 40 vectors produced by pass 6 Test12= 2.69D-14 1.00D-09 XBig12= 5.23D-15 6.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 753 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 400.649 10.153 373.427 -1.179 -19.029 291.110 -5.13292011e+00 -1.03877331e-01 1.47939779e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 6 6 6 6 1 1 6 6 6 6 6 8 8 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 16 6 6 6 6 1 6 1 6 1 1 1 0.000003891 0.000001732 -0.000012284 0.000005317 -0.000019223 -0.000051367 -0.000007480 -0.000002358 -0.000004760 0.000010380 -0.000016680 0.000006768 -0.000001175 -0.000003339 -0.000005056 0.000002503 -0.000009274 0.000008171 0.000018936 0.000012138 -0.000008412 0.000001461 0.000020255 0.000029315 -0.000004320 0.000049030 0.000016395 -0.000020841 0.000002632 0.000018507 0.000026741 -0.000016423 0.000014929 0.000006436 -0.000016689 0.000006269 -0.000001019 0.000006217 -0.000030548 0.000005575 0.000008094 -0.000006720 0.000002370 0.000009398 -0.000001321 0.000003630 0.000009655 -0.000005369 0.000005251 0.000009520 0.000000480 0.000011726 0.000000274 0.000036312 0.000008371 -0.000006949 -0.000012140 0.000017033 -0.000006531 0.000017991 -0.000003527 -0.000002363 -0.000020262 0.000001625 -0.000025643 0.000008943 0.000003135 -0.000015147 -0.000005698 0.000001566 -0.000016271 -0.000001004 0.000003765 -0.000007146 -0.000005038 -0.000019065 0.000000396 0.000011697 -0.000002790 -0.000005924 0.000019630 0.000003520 0.000017044 -0.000003477 0.000001511 -0.000000337 0.000012568 -0.000002550 0.000009427 -0.000032792 -0.000028596 -0.000008360 0.000024907 -0.000031274 0.000010403 -0.000044958 0.000005294 -0.000002305 0.000007012 0.000007886 -0.000001418 -0.000001351 -0.000030855 0.000004297 0.000004039 -0.000005252 0.000008265 0.000007116 0.000000064 0.000004241 -0.000010565 0.000001034 -0.000003063 -0.000005185 -0.000000302 -0.000000249 0.000012178 -0.000000162 0.000002632 -0.000003372 0.000000186 0.000000043 0.000008451 0.000051367 0.000014350 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/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 Closed 1 1 1 -1282.28616592372 -1282.28617469501 -0.000008771288 -1282.28617482405 -0.000000129041 -1282.28617482623 -0.000000002178 -1282.28617482993 -0.000000003700 -1282.28617483029 -0.000000000365 -1282.28617483029 -0.000000000002 -1282.28617483 7 1.272325192514e+03 -7.017628375384e+03 2.465510119999e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294586798 LenY= 4294402316 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 0.000 400.632 10.186 373.595 -1.309 -18.776 290.863 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) Rotating derivatives to standard orientation. PT10850.600S Thu Dec 8 00:00:21 2022 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 10 11 12 13 14 18 22 26 30 31 32 33 34 36 38 C C C C C C C C C O O C C C C S C C C C C C 0.075888 -0.379055 -0.321498 0.012864 0.246218 -0.236121 0.038225 -0.034801 -0.178242 -0.301080 -0.419700 0.166757 0.128222 0.164066 0.103918 0.022884 -0.090257 0.009388 -0.001409 0.004894 -0.001549 -0.009611 -1.00000 -88.99474 -19.13266 -19.08997 -10.25874 -10.25634 -10.25364 -10.22973 -10.22929 -10.22845 -10.22670 -10.22465 -10.22458 -10.21985 -10.21105 -10.21040 -10.20738 -10.20188 -10.19735 -10.19708 -10.19381 -10.18633 -10.18610 -7.99431 -5.93684 -5.93244 -5.92741 -0.99244 -0.95136 -0.87490 -0.85953 -0.80937 -0.77322 -0.76164 -0.75247 -0.74880 -0.71804 -0.68845 -0.67034 -0.65757 -0.63700 -0.61007 -0.59541 -0.55175 -0.54527 -0.52720 -0.51237 -0.48016 -0.46726 -0.45860 -0.45525 -0.44523 -0.44344 -0.42733 -0.42346 -0.41308 -0.40525 -0.39938 -0.39358 -0.38967 -0.38673 -0.38361 -0.37661 -0.37609 -0.37126 -0.35791 -0.34975 -0.34618 -0.34422 -0.33879 -0.33479 -0.32805 -0.31795 -0.31392 -0.30556 -0.29077 -0.28128 -0.25907 -0.24557 -0.23347 -0.20485 -0.19473 -0.16883 -0.14805 0.00208 0.00421 0.01613 0.04829 0.07179 0.08513 0.09764 0.11039 0.11440 0.11947 0.12059 0.12837 0.13685 0.14448 0.14792 0.15490 0.16442 0.16627 0.17456 0.17712 0.18099 0.18322 0.18609 0.18866 0.19562 0.20038 0.20621 0.21663 0.23819 0.26321 0.27372 0.27626 0.27801 0.28598 0.28857 0.29466 0.30655 0.31883 0.32035 0.32788 0.33629 0.35249 0.36517 0.36793 0.37738 0.38826 0.40317 0.41162 0.41935 0.43404 0.43782 0.44844 0.45578 0.46127 0.46331 0.48071 0.48836 0.49761 0.49929 0.50300 0.50886 0.51084 0.51915 0.53366 0.53764 0.54547 0.55508 0.56505 0.56935 0.57085 0.58919 0.60131 0.60374 0.60898 0.61593 0.62357 0.63393 0.63936 0.65059 0.65785 0.66567 0.66659 0.67401 0.67668 0.67794 0.68629 0.68780 0.69401 0.69699 0.70111 0.70552 0.70656 0.71070 0.71626 0.72234 0.72470 0.72704 0.73404 0.73478 0.73998 0.74358 0.74562 0.74875 0.75072 0.75729 0.75846 0.76423 0.76745 0.77295 0.77603 0.78406 0.78695 0.79196 0.79827 0.80415 0.81279 0.82747 0.83453 0.84969 0.85379 0.86288 0.87491 0.87968 0.90107 0.90895 0.91738 0.92492 0.95526 0.95909 0.96888 0.97789 0.98846 1.00585 1.02607 1.03374 1.04698 1.05625 1.06392 1.08477 1.09006 1.10650 1.12405 1.14320 1.15866 1.16896 1.18192 1.20930 1.21601 1.22531 1.23669 1.25380 1.25859 1.26749 1.28206 1.28635 1.29788 1.30659 1.30837 1.32244 1.32850 1.33251 1.34930 1.36379 1.37138 1.37977 1.40039 1.43973 1.47536 1.51040 1.52045 1.52502 1.52678 1.55562 1.56166 1.56659 1.57597 1.58672 1.59250 1.59854 1.60764 1.61936 1.62155 1.64859 1.66461 1.68477 1.69581 1.71274 1.71912 1.73174 1.74261 1.75431 1.76229 1.77245 1.77645 1.77896 1.78689 1.79056 1.79701 1.80762 1.81315 1.82054 1.82585 1.83393 1.83667 1.83983 1.84421 1.85093 1.85679 1.86256 1.86769 1.87991 1.88343 1.90054 1.90188 1.90900 1.92609 1.93202 1.93637 1.94716 1.96214 1.97281 1.98722 1.99606 1.99638 2.00591 2.02006 2.02666 2.04053 2.04685 2.05804 2.06366 2.07562 2.08004 2.09603 2.10902 2.11769 2.12006 2.13562 2.15454 2.16071 2.17557 2.18817 2.19271 2.19874 2.22564 2.23749 2.25236 2.26174 2.27690 2.29976 2.30734 2.31259 2.31955 2.33134 2.33367 2.34166 2.35112 2.36439 2.37416 2.38175 2.39254 2.40966 2.42571 2.43504 2.45046 2.45386 2.47730 2.48057 2.51464 2.53841 2.55422 2.55692 2.57854 2.59198 2.62273 2.63149 2.64150 2.64665 2.65169 2.65670 2.66554 2.68157 2.70317 2.72688 2.73521 2.75308 2.75746 2.77602 2.78004 2.79039 2.80439 2.82241 2.83160 2.85262 2.86004 2.86437 2.89250 2.90756 2.91341 2.92353 2.93251 2.96950 2.98757 2.99505 3.00136 3.00473 3.01250 3.02224 3.04440 3.05761 3.06586 3.08927 3.12459 3.14935 3.17132 3.23849 3.25424 3.27681 3.32840 3.39698 3.48887 3.63945 3.70642 3.74097 1-A. 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 C C C C H H C C C C C O O C H H H C H H H C H H H C H H H S C C C C H C H C H H H 0.075479 -0.378849 -0.321574 0.015208 -0.000013 -0.002677 0.246517 -0.235861 0.038086 -0.034821 -0.177850 -0.300869 -0.419905 0.039306 0.038807 0.037519 0.051084 0.050760 0.021991 0.024759 0.030558 0.039692 0.048703 0.033962 0.041733 0.044560 0.020813 0.020323 0.018205 0.022798 -0.090084 -0.036477 -0.032566 -0.033023 0.045836 -0.043167 0.031151 -0.047563 0.037883 0.041608 0.037960 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 10 11 12 13 14 18 22 26 30 31 32 33 34 36 38 C C C C C C C C C O O C C C C S C C C C C C 0.075466 -0.378849 -0.321574 0.012531 0.246517 -0.235861 0.038086 -0.034821 -0.177850 -0.300869 -0.419905 0.166715 0.128068 0.164090 0.103900 0.022798 -0.090084 0.009360 -0.001415 0.004859 -0.001559 -0.009603 -1.00000 -5.13128982e+00 -1.18478009e-01 1.48057116e+00 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'] -13.0425 -0.2831 3.7643 13.5778 -189.6568 -141.3408 -153.8140 -9.6800 9.2129 2.6210 -28.0530 20.2631 7.7899 -9.6800 9.2129 2.6210 -247.1898 14.0245 21.2805 -14.5583 -21.3393 2.7110 -15.8122 -8.0066 6.7281 0.7364 -6625.1100 -1616.0004 -1409.8321 -92.6993 41.7301 -40.5349 5.7887 50.3898 6.5698 -1259.0047 -1385.8578 -499.0568 30.8981 5.2156 -12.7129 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1282.2861748 7.122E-9 4.036E-6 -20.8602061,15.0838122,5.7763939,-7.1611058,6.8782937,1.9102195 C01 [X(C19H19O2S1)] -5.1313612 -0.1043005 1.4813903 0.|0.|0.|0.|0.|0. -0.000000295 -0.000002039 -0.000004258 0.000000845 -0.000001016 -0.000001178 -0.000000029 -0.000000257 0.000003624 -0.000000172 -0.000003911 0.000003493 -0.000000154 -0.000004100 -0.000007013 -0.000000546 -0.000005579 0.000006315 -0.000000484 -0.000000772 0.000000431 0.000000191 0.000000683 -0.000004295 -0.000000005 0.000004223 0.000000777 0.000000719 0.000003852 -0.000001617 -0.000000411 -0.000005278 -0.000000383 -0.000000079 -0.000000615 0.000001640 0.000000306 0.000007359 0.000001998 0.000000360 0.000008241 0.000000152 0.000000716 0.000010796 0.000000325 0.000000728 0.000008529 -0.000002581 0.000000292 0.000007311 0.000003026 -0.000000011 0.000001083 -0.000007778 0.000000251 0.000003221 -0.000009215 0.000000290 0.000003078 -0.000006332 0.000000080 -0.000001530 -0.000008837 -0.000000570 -0.000008804 -0.000001226 -0.000000712 -0.000011281 -0.000003313 -0.000000752 -0.000010531 0.000001614 -0.000000514 -0.000008012 -0.000003077 0.000000234 0.000000710 0.000008608 -0.000000266 -0.000001291 0.000009474 0.000000089 0.000004148 0.000008419 -0.000000152 0.000000792 0.000010598 0.000000071 0.000000589 -0.000006227 0.000000132 0.000000360 -0.000003038 -0.000000035 -0.000000722 0.000002000 0.000000105 0.000000948 -0.000004267 -0.000000155 -0.000000748 0.000004439 -0.000000182 -0.000001081 0.000002326 0.000000128 0.000000685 -0.000001134 0.000000259 0.000001623 -0.000007441 -0.000000006 -0.000000124 0.000003129 -0.000000256 -0.000001425 0.000007725 0.000000121 0.000001186 -0.000002272 -0.000000131 -0.000000303 0.000005365 292.26709999999986 AuxInfo=1/0/N:22,18,14,26,38,34,36,32,33,4,11,2,10,31,1,8,7,9,3,12,13,30/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,21.1/rA:41CC3CC3HHC3C3C3C3C3O1O1CHHHCHHHCHHHCHHHSC3C3C3C3HC3HC3HHH/rB:s1;;s3;s1;s4;s2s3;s1;s3;s8s9;s1s4;s7;s9;s10;s14;s14;s14;s2;s18;s18;s18;s11;s22;s22;s22;s3;s26;s26;s26;s8;s30;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-1-13 WTGUO Title Card Required ES64L-G16RevC.01 117 C1[X(C19H19O2S)] RPBE1PBE def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2SVPFreq 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 0 292.26709999999986 AuxInfo=1/0/N:22,18,14,26,38,34,36,32,33,4,11,2,10,31,1,8,7,9,3,12,13,30/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,21.1/rA:41CC3CC3HHC3C3C3C3C3O1O1CHHHCHHHCHHHCHHHSC3C3C3C3HC3HC3HHH/rB:s1;;s3;s1;s4;s2s3;s1;s3;s8s9;s1s4;s7;s9;s10;s14;s14;s14;s2;s18;s18;s18;s11;s22;s22;s22;s3;s26;s26;s26;s8;s30;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;/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 39 40 41 12 12 12 12 1 1 12 12 12 12 12 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 32 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 13.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l101.exe) Structure from the checkpoint file: "/scratch/wtguo/job_17942157/Gau-2340533.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 R41 R42 R43 1 1 1 1 2 2 3 3 3 3 4 4 7 8 8 9 9 10 11 14 14 14 18 18 18 22 22 22 26 26 26 30 31 31 32 32 33 33 34 34 36 36 38 2 5 8 11 7 18 4 7 9 26 6 11 12 10 30 10 13 14 22 15 16 17 19 20 21 23 24 25 27 28 29 31 32 33 34 35 36 37 38 39 38 40 41 1.5229 1.1043 1.5276 1.5222 1.4445 1.4915 1.4874 1.5321 1.6551 1.5035 1.097 1.3462 1.2217 1.3478 1.7597 1.5109 1.254 1.4839 1.4917 1.1011 1.1005 1.1051 1.1049 1.1013 1.1071 1.1047 1.1005 1.104 1.1024 1.1012 1.1028 1.7762 1.3993 1.4022 1.3938 1.0929 1.3932 1.0938 1.3954 1.0935 1.3956 1.0934 1.0928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A76 2 2 2 5 5 8 1 1 7 4 4 4 7 7 9 3 3 6 2 2 3 1 1 10 3 3 10 8 8 9 1 1 4 10 10 10 15 15 16 2 2 2 19 19 20 11 11 11 23 23 24 3 3 3 27 27 28 8 30 30 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 5 8 11 8 11 11 7 18 18 7 9 26 9 26 26 6 11 11 3 12 12 10 30 30 10 13 13 9 14 14 4 22 22 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 111.4949 106.7121 112.5317 111.5657 111.0354 103.136 119.233 116.8454 120.1968 107.712 117.2797 116.5944 81.3573 115.59 113.1854 119.337 119.41 121.2004 101.0698 129.2567 126.3542 112.2013 121.2835 126.0324 117.9653 115.892 119.0443 115.3274 127.4442 117.2224 115.2444 118.9758 125.4294 108.2148 111.9759 111.1945 110.6195 106.9843 107.7472 110.5185 110.1491 113.4314 108.3276 106.7499 107.4652 110.9864 111.7701 111.1612 108.1156 106.2092 108.3786 111.3904 107.8707 111.8936 108.2645 108.4082 108.9242 106.2731 123.3315 117.0967 119.5491 119.8378 119.5558 120.6054 120.115 119.8558 120.0284 120.7598 119.1468 120.093 120.4359 119.3911 120.1712 119.3007 120.3641 120.335 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 8 8 11 11 2 2 5 5 11 11 2 2 5 5 8 8 1 1 18 18 1 1 1 7 7 7 7 7 9 9 26 26 4 4 9 9 26 26 4 4 7 7 26 26 4 4 4 7 7 7 9 9 9 3 3 6 6 1 1 30 30 1 10 3 3 13 13 8 8 8 9 9 9 1 1 1 4 4 4 8 8 30 30 33 33 30 30 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 30 30 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 18 18 18 18 18 18 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 11 11 11 11 10 10 10 10 30 30 10 10 10 10 14 14 14 14 14 14 22 22 22 22 22 22 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 38 7 18 7 18 7 18 10 30 10 30 10 30 4 22 4 22 4 22 3 12 3 12 19 20 21 19 20 21 6 11 6 11 6 11 2 12 2 12 2 12 10 13 10 13 10 13 27 28 29 27 28 29 27 28 29 1 22 1 22 9 14 9 14 31 31 8 14 8 14 15 16 17 15 16 17 23 24 25 23 24 25 32 33 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 41 -127.6685 30.6495 110.2785 -91.4035 -2.1453 156.1727 -32.2341 155.2793 -154.2425 33.2709 86.5109 -85.9757 34.1257 -152.3009 159.8982 -26.5283 -80.4887 93.0848 -47.426 152.5317 154.9939 -5.0484 51.3301 170.9971 -68.5093 -150.5718 -30.9048 89.5888 132.2111 -45.1841 -138.522 44.0829 0.3781 -177.017 70.712 -128.4456 -45.2723 115.5701 -156.9108 3.9317 16.331 166.6412 121.8674 -87.8223 -123.9168 26.3935 78.4905 -162.8275 -43.0378 -49.6064 69.0756 -171.1347 -140.9736 -22.2916 97.4981 -9.5301 177.3718 173.1247 0.0266 4.1258 -174.9448 176.1831 -2.8875 114.1212 -57.269 -61.576 117.5942 149.0664 -31.7634 -143.151 -20.9713 99.6276 37.7938 159.9735 -79.4276 65.6826 -173.5338 -52.2921 -121.4546 -0.671 120.5707 -17.9311 163.8142 -178.2905 1.3542 -0.0765 179.5682 178.0241 -2.3043 -0.2998 179.3718 0.2923 -179.9245 -179.3486 0.4346 0.4658 179.9792 -179.2052 0.3082 -0.1295 -179.9576 -179.9106 0.2612 -0.2506 179.5777 -179.7602 0.0681 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02467 0.00139 0.00184 0.00241 0.00283 0.00453 0.01083 0.01151 0.01432 0.01479 0.01595 0.01703 0.01791 0.01833 0.01974 0.02070 0.02301 0.02396 0.02414 0.02480 0.02649 0.02741 0.02760 0.02947 0.03083 0.03779 0.04180 0.04500 0.04806 0.04924 0.05196 0.05315 0.05351 0.05384 0.05513 0.05521 0.05858 0.06082 0.07730 0.09313 0.10531 0.10732 0.11066 0.11116 0.11447 0.11496 0.11504 0.11617 0.11732 0.11907 0.11945 0.12319 0.12644 0.12852 0.13060 0.13244 0.13477 0.13869 0.14005 0.14124 0.14346 0.15191 0.16401 0.16796 0.17047 0.18012 0.18263 0.18417 0.18483 0.19032 0.19641 0.19974 0.20612 0.22201 0.23017 0.23406 0.24913 0.26713 0.26964 0.28657 0.29852 0.31217 0.31653 0.32251 0.32823 0.32975 0.33134 0.33178 0.33380 0.33590 0.33817 0.33872 0.34078 0.34203 0.34527 0.34752 0.34789 0.34964 0.35215 0.35302 0.35501 0.35969 0.36139 0.36324 0.36338 0.36564 0.37148 0.41985 0.43006 0.48130 0.48751 0.49667 0.52539 0.52739 0.57742 0.68613 0.82280 D41 D43 D5 D19 D66 1 -0.30242 -0.26622 -0.24589 0.23707 0.23373 D3 D45 D1 R9 D67 Angle between quadratic step and forces= 62.32 degrees. 1 2 0.00006289 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.87778 2.08685 2.88678 2.87645 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-0.00000 0.00001 0.00001 0.00000 0.00000 0.00005 0.00005 -0.00000 -0.00001 -0.00001 -0.00001 -0.00007 -0.00008 -0.00008 -0.00007 -0.00007 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00008 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -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 2.87778 2.08685 2.88678 2.87645 2.72977 2.81844 2.81083 2.89525 3.12777 2.84126 2.07294 2.54388 2.30865 2.54702 3.32534 2.85528 2.36966 2.80420 2.81883 2.08070 2.07957 2.08836 2.08796 2.08120 2.09217 2.08755 2.07961 2.08618 2.08331 2.08101 2.08392 3.35645 2.64421 2.64983 2.63397 2.06521 2.63269 2.06695 2.63690 2.06634 2.63736 2.06627 2.06507 1.94595 1.86247 1.96405 1.94719 1.93793 1.80007 2.08101 2.03934 2.09784 1.87993 2.04691 2.03496 1.41995 2.01742 1.97546 2.08282 2.08410 2.11535 1.76400 2.25596 2.20530 1.95828 2.11680 2.19968 2.05889 2.02269 2.07771 2.01284 2.22432 2.04592 2.01140 2.07652 2.18915 1.88870 1.95435 1.94071 1.93067 1.86723 1.88054 1.92891 1.92246 1.97976 1.89067 1.86314 1.87562 1.93708 1.95076 1.94013 1.88697 1.85370 1.89156 1.94413 1.88270 1.95291 1.88957 1.89208 1.90109 1.85481 2.15254 2.04373 2.08653 2.09156 2.08664 2.10496 2.09640 2.09188 2.09489 2.10766 2.07951 2.09602 2.10200 2.08377 2.09738 2.08219 2.10075 2.10024 -2.22822 0.53498 1.92474 -1.59525 -0.03743 2.72577 -0.56260 2.71013 -2.69205 0.58069 1.50989 -1.50056 0.59559 -2.65816 2.79074 -0.46302 -1.40480 1.62463 -0.82774 2.66218 2.70512 -0.08814 0.89585 2.98443 -1.19574 -2.62797 -0.53939 1.56362 2.30752 -0.78861 -2.41766 0.76939 0.00660 -3.08953 1.23415 -2.24181 -0.79015 2.01708 -2.73861 0.06862 0.28503 2.90844 2.12699 -1.53279 -2.16276 0.46065 1.36994 -2.84186 -0.75113 -0.86578 1.20561 -2.98685 -2.46043 -0.38905 1.70168 -0.16633 3.09572 3.02159 0.00046 0.07202 -3.05335 3.07497 -0.05039 1.99184 -0.99948 -1.07471 2.05240 2.60169 -0.55438 -2.49853 -0.36609 1.73875 0.65955 2.79199 -1.38635 1.14638 -3.02873 -0.91267 -2.11978 -0.01171 2.10436 -0.31305 2.85901 -3.11175 0.02365 -0.00134 3.13407 3.10710 -0.04023 -0.00523 3.13062 0.00510 -3.14027 -3.13023 0.00758 0.00813 3.14123 -3.12772 0.00538 -0.00226 -3.14085 -3.14004 0.00456 -0.00437 3.13422 -3.13740 0.00119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000359 0.000063 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.793493e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 3 3 3 3 4 4 7 8 8 9 9 10 11 14 14 14 18 18 18 22 22 22 26 26 26 30 31 31 32 32 33 33 34 34 36 36 38 2 5 8 11 7 18 4 7 9 26 6 11 12 10 30 10 13 14 22 15 16 17 19 20 21 23 24 25 27 28 29 31 32 33 34 35 36 37 38 39 38 40 41 1.5229 1.1043 1.5276 1.5222 1.4445 1.4915 1.4874 1.5321 1.6551 1.5035 1.097 1.3462 1.2217 1.3478 1.7597 1.5109 1.254 1.4839 1.4917 1.1011 1.1005 1.1051 1.1049 1.1013 1.1071 1.1047 1.1005 1.104 1.1024 1.1012 1.1028 1.7762 1.3993 1.4022 1.3938 1.0929 1.3932 1.0938 1.3954 1.0935 1.3956 1.0934 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 2 2 2 5 5 8 1 1 7 4 4 4 7 7 9 3 3 6 2 2 3 1 1 10 3 3 10 8 8 9 1 1 4 10 10 10 15 15 16 2 2 2 19 19 20 11 11 11 23 23 24 3 3 3 27 27 28 8 30 30 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 5 8 11 8 11 11 7 18 18 7 9 26 9 26 26 6 11 11 3 12 12 10 30 30 10 13 13 9 14 14 4 22 22 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 111.4949 106.7121 112.5317 111.5657 111.0354 103.136 119.233 116.8454 120.1968 107.712 117.2797 116.5944 81.3573 115.59 113.1854 119.337 119.41 121.2004 101.0698 129.2567 126.3542 112.2013 121.2835 126.0324 117.9653 115.892 119.0443 115.3274 127.4442 117.2224 115.2444 118.9758 125.4294 108.2148 111.9759 111.1945 110.6195 106.9843 107.7472 110.5185 110.1491 113.4314 108.3276 106.7499 107.4652 110.9864 111.7701 111.1612 108.1156 106.2092 108.3786 111.3904 107.8707 111.8936 108.2645 108.4082 108.9242 106.2731 123.3315 117.0967 119.5491 119.8378 119.5558 120.6054 120.115 119.8558 120.0284 120.7598 119.1468 120.093 120.4359 119.3911 120.1712 119.3007 120.3641 120.335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 8 11 11 2 2 5 5 11 11 2 2 5 5 8 8 1 1 18 18 1 1 1 7 7 7 7 7 9 9 26 26 4 4 9 9 26 26 4 4 7 7 26 26 4 4 4 7 7 7 9 9 9 3 3 6 6 1 1 30 30 1 10 3 3 13 13 8 8 8 9 9 9 1 1 1 4 4 4 8 8 30 30 33 33 30 30 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 30 30 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 18 18 18 18 18 18 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 11 11 11 11 10 10 10 10 30 30 10 10 10 10 14 14 14 14 14 14 22 22 22 22 22 22 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 7 18 7 18 7 18 10 30 10 30 10 30 4 22 4 22 4 22 3 12 3 12 19 20 21 19 20 21 6 11 6 11 6 11 2 12 2 12 2 12 10 13 10 13 10 13 27 28 29 27 28 29 27 28 29 1 22 1 22 9 14 9 14 31 31 8 14 8 14 15 16 17 15 16 17 23 24 25 23 24 25 32 33 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 -127.6685 30.6495 110.2785 -91.4035 -2.1453 156.1727 -32.2341 155.2793 -154.2425 33.2709 86.5109 -85.9757 34.1257 -152.3009 159.8982 -26.5283 -80.4887 93.0848 -47.426 152.5317 154.9939 -5.0484 51.3301 170.9971 -68.5093 -150.5718 -30.9048 89.5888 132.2111 -45.1841 -138.522 44.0829 0.3781 -177.017 70.712 -128.4456 -45.2723 115.5701 -156.9108 3.9317 16.331 166.6412 121.8674 -87.8223 -123.9168 26.3935 78.4905 -162.8275 -43.0378 -49.6064 69.0756 -171.1347 -140.9736 -22.2916 97.4981 -9.5301 177.3718 173.1247 0.0266 4.1258 -174.9448 176.1831 -2.8875 114.1212 -57.269 -61.576 117.5942 149.0664 -31.7634 -143.151 -20.9713 99.6276 37.7938 159.9735 -79.4276 65.6826 -173.5338 -52.2921 -121.4546 -0.671 120.5707 -17.9311 163.8142 -178.2905 1.3542 -0.0765 179.5682 178.0241 -2.3043 -0.2998 179.3718 0.2923 -179.9245 -179.3486 0.4346 0.4658 179.9792 -179.2052 0.3082 -0.1295 -179.9576 -179.9106 0.2612 -0.2506 179.5777 -179.7602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 429 A 407 A 407 695 429 83 83 1997.5725063662 41 41 41 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0565154392 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.522856 0.000000 2.735962 2.298668 0.000000 2.424226 2.794091 1.487430 0.000000 1.104314 2.184267 3.773139 3.333971 0.000000 3.451515 3.874886 2.239326 1.096952 4.279842 0.000000 2.560152 1.444533 1.532098 2.438523 3.340694 3.335405 0.000000 1.527616 2.447578 3.182220 3.011209 2.189354 3.933167 3.481973 0.000000 2.573824 1.964240 1.655142 2.684902 3.598916 3.596405 2.079589 2.417015 0.000000 2.388774 2.594255 2.714391 3.068732 3.299679 3.941600 3.280436 1.347824 1.510945 0.000000 1.522150 2.532298 2.447676 1.346165 2.177883 2.131995 2.815790 2.389026 3.084145 3.034350 0.000000 3.696085 2.410948 2.461482 3.470884 4.334496 4.200534 1.221687 4.655334 3.010952 4.365063 3.942133 0.000000 3.742853 2.827650 2.474790 3.773908 4.697043 4.575205 2.706987 3.499617 1.253972 2.386438 4.315091 3.215846 0.000000 3.834257 4.021226 3.802896 4.213879 4.675427 4.885387 4.579241 2.539816 2.556610 1.483917 4.337311 5.565800 2.883575 0.000000 4.448794 4.270409 4.079396 4.817658 5.303653 5.519656 4.714897 3.322608 2.650449 2.106130 5.076228 5.524520 2.466859 1.101061 0.000000 4.222636 4.634258 4.739661 4.958329 4.874652 5.633504 5.414474 2.742150 3.480688 2.152954 4.836997 6.444708 3.859146 1.100462 1.810182 0.000000 4.349248 4.632413 3.861329 4.142683 5.269466 4.583873 4.944777 3.143457 2.997931 2.146870 4.483227 5.933301 3.336122 1.105114 1.773270 1.781486 0.000000 2.568047 1.491454 3.691884 4.277782 2.690584 5.354145 2.545263 3.309610 3.019351 3.514399 3.859657 2.989119 3.476763 4.782456 4.839681 5.231366 5.603536 0.000000 2.783252 2.144867 4.292170 4.808415 2.790130 5.905322 3.415799 3.071513 3.267297 3.338858 4.258788 3.992231 3.684975 4.432827 4.489126 4.680091 5.384919 1.104899 0.000000 3.498031 2.137514 3.925092 4.814221 3.760715 5.849727 2.675626 4.130834 3.216809 4.021311 4.655029 2.711920 3.282574 5.144017 4.972519 5.701172 5.954285 1.101325 1.788575 0.000000 2.954325 2.182519 4.388090 4.750462 2.698668 5.783079 3.104650 3.971756 3.995263 4.431195 4.152548 3.396294 4.534832 5.762822 5.902626 6.141986 6.562520 1.107127 1.775277 1.780602 0.000000 2.596510 3.864093 3.867035 2.522955 2.708161 2.792923 4.223134 3.292878 4.528351 4.209688 1.491659 5.271363 5.773243 5.368250 6.248697 5.664074 5.423562 5.012097 5.317303 5.917932 5.083780 0.000000 2.931698 4.088983 4.477813 3.250254 2.676054 3.569048 4.490535 3.930891 5.157520 4.955394 2.150741 5.408048 6.380006 6.222036 7.048824 6.490491 6.390905 5.025719 5.397924 5.963260 4.854106 1.104683 0.000000 3.532280 4.663526 4.159345 2.681257 3.779560 2.492182 4.748349 4.119318 5.078945 4.846901 2.157257 5.731536 6.286397 5.880344 6.774694 6.240577 5.736300 5.924343 6.298983 6.753251 6.029594 1.100484 1.785326 0.000000 2.839054 4.304100 4.500358 3.247095 2.813025 3.561911 4.919413 3.098031 4.839401 4.169277 2.152368 6.046414 6.088263 5.163703 6.139031 5.249990 5.246619 5.335968 5.417927 6.315963 5.452054 1.103958 1.766323 1.787703 0.000000 4.238510 3.664899 1.503530 2.544680 5.272624 2.725758 2.568632 4.540940 2.638110 3.805946 3.780596 2.930506 2.863522 4.516125 4.587268 5.567885 4.321300 4.914402 5.556783 4.888108 5.637563 5.066077 5.713771 5.106910 5.749117 0.000000 4.771337 4.108256 2.164501 2.981693 5.708602 2.998530 2.777788 5.343635 3.512076 4.757929 4.199756 2.776185 3.713519 5.582882 5.645491 6.620717 5.412277 5.284822 6.081795 5.189341 5.855096 5.386220 5.887164 5.341995 6.216664 1.102440 0.000000 4.702555 3.885222 2.118839 3.437742 5.744919 3.764711 2.870462 4.839155 2.584182 3.878234 4.551370 3.027927 2.299868 4.390026 4.195439 5.482605 4.283157 4.917891 5.492162 4.688237 5.758184 5.931680 6.572733 6.079348 6.531452 1.101225 1.785788 0.000000 4.735017 4.453129 2.170991 2.736086 5.795110 2.562657 3.519764 4.824767 3.217832 4.064613 4.048892 4.008065 3.502297 4.533313 4.710998 5.559542 4.074200 5.792210 6.335388 5.860519 6.532551 5.160845 5.946965 5.018961 5.769573 1.102763 1.788653 1.793454 0.000000 2.867383 4.082158 4.817582 4.316317 2.973339 5.031157 5.188730 1.759693 4.116461 2.775515 3.451815 6.368999 5.116292 3.294915 4.244288 2.890238 3.784673 4.701211 4.210491 5.621677 5.172307 3.663475 4.273193 4.465068 2.930644 6.123245 6.942543 6.473134 6.224011 0.000000 3.967009 5.195559 5.171491 4.473980 4.323614 4.849002 5.984415 2.828935 4.728635 3.374820 3.925035 7.200834 5.702660 3.416482 4.506211 3.021498 3.379139 6.116060 5.756734 6.955364 6.669324 3.909902 4.789925 4.316263 3.101624 6.215566 7.090640 6.654397 5.998064 1.776155 0.000000 4.041909 5.153760 4.524895 3.739877 4.646479 3.867351 5.614256 3.113279 4.421097 3.339206 3.557109 6.802691 5.395423 3.394921 4.466386 3.396712 2.974158 6.327625 6.182417 7.074553 6.936437 3.627501 4.675094 3.730404 3.105228 5.345650 6.198321 5.884643 4.946558 2.800694 1.399254 0.000000 5.280818 6.528749 6.560895 5.848044 5.500947 6.143693 7.374768 4.113155 6.049765 4.631240 5.269799 8.589620 6.945990 4.399878 5.431605 3.748930 4.316653 7.340183 6.864125 8.193834 7.861732 5.054917 5.861113 5.386903 4.112239 7.553643 8.447280 7.960597 7.262544 2.718430 1.402230 2.420625 0.000000 5.383091 6.452272 5.518722 4.702068 5.993132 4.543028 6.760385 4.494194 5.557572 4.569991 4.712226 7.907048 6.429141 4.358420 5.357703 4.334605 3.668473 7.678740 7.555487 8.384160 8.299134 4.609632 5.666557 4.425112 4.111395 6.076788 6.901403 6.635997 5.454165 4.082644 2.416911 1.393838 2.784311 0.000000 3.331049 4.315013 3.466189 2.675675 4.097952 2.843412 4.613531 2.643169 3.564880 2.751199 2.689513 5.781784 4.596782 3.131995 4.131498 3.460328 2.737957 5.607669 5.619674 6.299402 6.232371 3.059006 4.141530 3.164284 2.856768 4.297668 5.122135 4.900913 3.956454 2.962830 2.158905 1.092863 3.409870 2.165226 0.000000 6.361985 7.591565 7.275905 6.498251 6.673675 6.581394 8.274914 5.235327 6.920711 5.583148 6.102629 9.482055 7.773884 5.181629 6.187434 4.620850 4.822522 8.529557 8.121674 9.345020 9.083223 5.792704 6.671230 5.880436 4.910482 8.080976 8.968221 8.525630 7.610531 4.028758 2.422285 2.791332 1.393161 2.408531 3.884157 0.000000 5.632868 6.875366 7.227473 6.574139 5.685510 6.981526 7.877489 4.458140 6.562399 5.088205 5.851651 9.080771 7.426984 4.867587 5.829978 4.047797 4.985662 7.492231 6.887797 8.374863 7.956392 5.617223 6.289976 6.086281 4.606361 8.318467 9.215362 8.670431 8.124415 2.827865 2.165559 3.412272 1.093781 3.878051 4.312994 2.159253 0.000000 6.413800 7.567321 6.836857 6.022849 6.891745 5.902740 8.016086 5.398646 6.718530 5.565699 5.878952 9.187941 7.554867 5.170518 6.160831 4.876747 4.551779 8.685954 8.431598 9.437295 9.284679 5.612774 6.595519 5.472528 4.919483 7.438028 8.286267 7.944016 6.818357 4.577791 2.803735 2.424735 2.420451 1.395388 3.416802 1.395629 3.410687 0.000000 5.792679 6.735601 5.445625 4.638972 6.502706 4.253157 6.812573 5.064928 5.725957 4.982819 4.917325 7.886574 6.538542 4.799365 5.706232 4.983938 3.951981 8.066505 8.069563 8.696416 8.703527 4.871765 5.949223 4.478835 4.592394 5.758635 6.514526 6.369911 4.987404 4.950082 3.403173 2.150134 3.877746 1.093461 2.482862 3.402735 4.971481 2.161679 0.000000 7.357384 8.601962 8.359757 7.585038 7.597192 7.660758 9.335861 6.208674 7.950289 6.573957 7.148666 10.545402 8.769315 6.087373 7.047096 5.421467 5.755517 9.472672 8.998861 10.300019 10.006710 6.766466 7.590106 6.850884 5.832272 9.161605 10.056743 9.582754 8.676815 4.869631 3.409462 3.884723 2.152128 3.403177 4.977540 1.093421 2.477148 2.162696 4.311552 0.000000 7.435684 8.561938 7.666445 6.845308 7.936093 6.595855 8.920921 6.452581 7.632262 6.546135 6.803165 10.067040 8.418596 6.069592 7.004506 5.808018 5.345781 9.721939 9.493632 10.447825 10.330430 6.487544 7.468793 6.214899 5.843996 8.127638 8.947439 8.641023 7.403807 5.670373 3.896517 3.414878 3.411465 2.164001 4.319541 2.163910 4.313323 1.092786 2.496057 2.497085 0.000000 C19H19O2S(1-) C1 1 C1 1 C1 1 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 0 292.26709999999986 AuxInfo=1/0/N:22,18,14,26,38,34,36,32,33,4,11,2,10,31,1,8,7,9,3,12,13,30/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,21.1/rA:41CC3CC3HHC3C3C3C3C3O1O1CHHHCHHHCHHHCHHHSC3C3C3C3HC3HC3HHH/rB:s1;;s3;s1;s4;s2s3;s1;s3;s8s9;s1s4;s7;s9;s10;s14;s14;s14;s2;s18;s18;s18;s11;s22;s22;s22;s3;s26;s26;s26;s8;s30;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5436806 0.1896559 0.1840077 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. One-electron integral symmetry used in STVInt 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= 427 426 426 427 427 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1282.28617483030 -1282.28617483 1 1.272325190661e+03 -7.017628368535e+03 2.465510115003e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294586798 LenY= 4294402316 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12366 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3486640130. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 83028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4294967296 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.69D-14 1.00D-09 XBig12= 2.83D+02 5.25D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.69D-14 1.00D-09 XBig12= 5.10D+01 9.40D-01. 123 vectors produced by pass 2 Test12= 2.69D-14 1.00D-09 XBig12= 7.55D-01 9.44D-02. 123 vectors produced by pass 3 Test12= 2.69D-14 1.00D-09 XBig12= 3.31D-03 4.29D-03. 123 vectors produced by pass 4 Test12= 2.69D-14 1.00D-09 XBig12= 1.09D-05 2.69D-04. 114 vectors produced by pass 5 Test12= 2.69D-14 1.00D-09 XBig12= 1.74D-08 8.92D-06. 38 vectors produced by pass 6 Test12= 2.69D-14 1.00D-09 XBig12= 2.21D-11 3.16D-07. 3 vectors produced by pass 7 Test12= 2.69D-14 1.00D-09 XBig12= 2.33D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 770 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 304.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.580 -2.153 305.757 0.248 -5.777 236.049 400.632 10.186 373.595 -1.309 -18.776 290.863 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT8017.600S Thu Dec 8 00:08:48 2022 -88.99474 -19.13266 -19.08997 -10.25874 -10.25634 -10.25364 -10.22973 -10.22929 -10.22845 -10.22670 -10.22465 -10.22458 -10.21985 -10.21105 -10.21040 -10.20738 -10.20188 -10.19735 -10.19708 -10.19381 -10.18633 -10.18610 -7.99431 -5.93684 -5.93244 -5.92741 -0.99244 -0.95136 -0.87490 -0.85953 -0.80937 -0.77322 -0.76164 -0.75247 -0.74880 -0.71804 -0.68845 -0.67034 -0.65757 -0.63700 -0.61007 -0.59541 -0.55175 -0.54527 -0.52720 -0.51237 -0.48016 -0.46726 -0.45860 -0.45525 -0.44523 -0.44344 -0.42733 -0.42346 -0.41308 -0.40525 -0.39938 -0.39358 -0.38967 -0.38673 -0.38361 -0.37661 -0.37609 -0.37126 -0.35791 -0.34975 -0.34618 -0.34422 -0.33879 -0.33479 -0.32805 -0.31795 -0.31392 -0.30556 -0.29077 -0.28128 -0.25907 -0.24557 -0.23347 -0.20485 -0.19473 -0.16883 -0.14805 0.00208 0.00421 0.01613 0.04829 0.07179 0.08513 0.09764 0.11039 0.11440 0.11947 0.12059 0.12837 0.13685 0.14448 0.14792 0.15490 0.16442 0.16627 0.17456 0.17712 0.18099 0.18322 0.18609 0.18866 0.19562 0.20038 0.20621 0.21663 0.23819 0.26321 0.27372 0.27626 0.27801 0.28598 0.28857 0.29466 0.30655 0.31883 0.32035 0.32788 0.33629 0.35249 0.36517 0.36793 0.37738 0.38826 0.40317 0.41162 0.41935 0.43404 0.43782 0.44844 0.45578 0.46127 0.46331 0.48071 0.48836 0.49761 0.49929 0.50300 0.50886 0.51084 0.51915 0.53366 0.53764 0.54547 0.55508 0.56505 0.56935 0.57085 0.58919 0.60131 0.60374 0.60898 0.61593 0.62357 0.63393 0.63936 0.65059 0.65785 0.66567 0.66659 0.67401 0.67668 0.67794 0.68629 0.68780 0.69401 0.69699 0.70111 0.70552 0.70656 0.71070 0.71626 0.72234 0.72470 0.72704 0.73404 0.73478 0.73998 0.74358 0.74562 0.74875 0.75072 0.75729 0.75846 0.76423 0.76745 0.77295 0.77603 0.78406 0.78695 0.79196 0.79827 0.80415 0.81279 0.82747 0.83453 0.84969 0.85379 0.86288 0.87491 0.87968 0.90107 0.90895 0.91738 0.92492 0.95526 0.95909 0.96888 0.97789 0.98846 1.00585 1.02607 1.03374 1.04698 1.05625 1.06392 1.08477 1.09006 1.10650 1.12405 1.14320 1.15866 1.16896 1.18192 1.20930 1.21601 1.22531 1.23669 1.25380 1.25859 1.26749 1.28206 1.28635 1.29788 1.30659 1.30837 1.32244 1.32850 1.33251 1.34930 1.36379 1.37138 1.37977 1.40039 1.43973 1.47536 1.51040 1.52045 1.52502 1.52678 1.55562 1.56166 1.56659 1.57597 1.58672 1.59250 1.59854 1.60764 1.61936 1.62155 1.64859 1.66461 1.68477 1.69581 1.71274 1.71912 1.73174 1.74261 1.75431 1.76229 1.77245 1.77645 1.77896 1.78689 1.79056 1.79701 1.80762 1.81315 1.82054 1.82585 1.83393 1.83667 1.83983 1.84421 1.85093 1.85679 1.86256 1.86769 1.87991 1.88343 1.90054 1.90188 1.90900 1.92609 1.93202 1.93637 1.94716 1.96214 1.97281 1.98722 1.99606 1.99638 2.00591 2.02006 2.02666 2.04053 2.04685 2.05804 2.06366 2.07562 2.08004 2.09603 2.10902 2.11769 2.12006 2.13562 2.15454 2.16071 2.17557 2.18817 2.19271 2.19874 2.22564 2.23749 2.25236 2.26174 2.27690 2.29976 2.30734 2.31259 2.31955 2.33134 2.33367 2.34166 2.35112 2.36439 2.37416 2.38175 2.39254 2.40966 2.42571 2.43504 2.45046 2.45386 2.47730 2.48057 2.51464 2.53841 2.55422 2.55692 2.57854 2.59198 2.62273 2.63149 2.64150 2.64665 2.65169 2.65670 2.66554 2.68157 2.70317 2.72688 2.73521 2.75308 2.75746 2.77602 2.78004 2.79039 2.80439 2.82241 2.83160 2.85262 2.86004 2.86437 2.89250 2.90756 2.91341 2.92353 2.93251 2.96950 2.98757 2.99505 3.00136 3.00473 3.01250 3.02224 3.04440 3.05761 3.06586 3.08927 3.12459 3.14935 3.17132 3.23849 3.25424 3.27681 3.32840 3.39698 3.48887 3.63945 3.70642 3.74097 1-A. 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 C C C C H H C C C C C O O C H H H C H H H C H H H C H H H S C C C C H C H C H H H 0.075479 -0.378849 -0.321576 0.015207 -0.000013 -0.002677 0.246518 -0.235860 0.038085 -0.034822 -0.177848 -0.300870 -0.419904 0.039306 0.038807 0.037520 0.051084 0.050760 0.021991 0.024759 0.030558 0.039692 0.048703 0.033962 0.041733 0.044560 0.020813 0.020323 0.018205 0.022798 -0.090085 -0.036477 -0.032566 -0.033024 0.045836 -0.043166 0.031151 -0.047563 0.037883 0.041607 0.037960 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 10 11 12 13 14 18 22 26 30 31 32 33 34 36 38 C C C C C C C C C O O C C C C S C C C C C C 0.075465 -0.378849 -0.321576 0.012530 0.246518 -0.235860 0.038085 -0.034822 -0.177848 -0.300870 -0.419904 0.166716 0.128068 0.164090 0.103900 0.022798 -0.090085 0.009360 -0.001415 0.004859 -0.001559 -0.009603 -1.00000 -5.13132672e+00 -1.11396370e-01 1.48099628e+00 3.71580227e+02 -2.15282318e+00 3.05756940e+02 2.48148772e-01 -5.77729015e+00 2.36049131e+02 -249.4819 -11.0528 -0.0015 -0.0010 -0.0007 9.2406 20.2021 28.8164 47.3146 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -249.4750 27.9267 47.1053 63.2462 106.7892 124.7486 138.6873 143.1344 154.7231 165.4675 176.7652 193.2650 194.2111 206.3889 221.4282 226.9265 247.2308 265.7072 278.6524 296.0279 323.5800 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