Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevA.03 5-Apr-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 120 120 C1[X(C14H18Br4O5Sn)] C1[X(C14H18Br4O5Sn)] RM062X GenECP FTS #p opt=(modredundant,maxstep=7,recalc=20,TS,noeigen,gdiis) freq genecp scrf=(smd,solvent=ch2cl2) m062x 686.4728 0 1 AuxInfo=1/1/N:20,33,28,1,6,2,11,10,4,7,5,3,13,8,12,23,32,16,9;39;40;41;42;38/E:(15,16);;;;;/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,15-1,16-1;;;;;/rA:42C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHOHHHHCHHHOCHHHHSn6BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s6;s16;s28;s28;s28;s11;s32;s33;s33;s33;s11;s12s23;s38;s38;s38;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/home/kwy/Working/Oxocarbenium/YH_P05_J060_TS_eliminationCarboxylate_diastereomer_from25.log chk=YH_P05_J060_TS_eliminationCarboxylate_diastereomer_from25.chk #p opt=(modredundant,maxstep=7,recalc=20,TS,noeigen,gdiis) freq genecp 1/5=1,8=7,10=4,11=1,18=120,19=11,26=3,38=1,71=20/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=2,72=9,74=-55,140=1/1,2,3 4//1 5/5=2,38=5,53=9/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=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=1,8=7,10=4,11=1,18=20,19=11,26=3,71=20/3(3) 2/9=110/2 7/9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=2,72=9,74=-55,82=7,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,8=7,11=1,18=20,19=11,26=3,71=20/3(-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 42 12 12 12 12 12 12 12 12 16 12 12 16 12 1 1 16 1 1 1 12 1 1 16 1 1 1 1 12 1 1 1 16 12 1 1 1 1 118 79 79 79 79 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 117.9018000 78.9183361 78.9183361 78.9183361 78.9183361 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 1 0 0 1 1 1 1 0 3 3 3 3 -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 -0.0000000 (Enter /home/kwy/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 16 20 20 20 23 28 28 28 32 33 33 33 38 38 38 38 2 6 14 3 15 4 16 5 17 6 7 27 8 18 19 9 13 20 10 11 21 22 12 32 37 13 38 23 28 24 25 26 38 29 30 31 33 34 35 36 39 40 41 42 1.3855 1.3944 1.0841 1.3984 1.0836 1.395 1.3555 1.3992 1.083 1.3924 1.5089 1.0832 1.5393 1.0902 1.0935 1.4285 1.5258 1.5302 1.3944 1.482 1.0929 1.1007 2.51 1.2425 1.0928 1.2682 2.2691 1.2555 1.4193 1.0912 1.0909 1.092 2.2607 1.088 1.0941 1.0939 1.4614 1.0859 1.0883 1.0885 2.5406 2.5945 2.612 2.5548 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A77 A78 A79 A80 A81 A82 A83 A84 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 10 10 10 12 12 32 11 11 13 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 11 32 32 32 34 34 35 12 12 12 12 12 23 23 23 23 39 39 39 40 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 16 20 20 20 20 20 20 23 28 28 28 28 28 28 32 33 33 33 33 33 33 38 38 38 38 38 38 38 38 38 38 38 38 38 38 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 27 27 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 12 32 37 32 37 37 13 38 38 12 23 23 28 24 25 26 25 26 26 38 29 30 31 30 31 31 33 34 35 36 35 36 36 23 39 40 41 42 39 40 41 42 40 41 42 42 42 120.7382 119.3614 119.8998 119.7284 121.6646 118.6051 119.8303 115.9981 124.1713 120.1683 120.8649 118.9658 119.7688 119.2426 120.9866 119.7653 120.5885 119.6462 113.2509 110.1045 110.3835 107.6292 107.2609 108.0218 104.9819 108.3886 112.708 111.5285 112.0754 107.1713 118.7971 111.9137 115.0366 109.4724 107.6281 105.5748 106.6716 81.5712 119.734 120.4359 88.8847 102.6078 119.7346 115.9385 150.0046 91.9404 121.4318 120.2717 118.2482 117.7498 109.566 109.0266 111.913 109.1931 107.8185 109.2829 92.6732 105.9741 111.2354 111.1875 109.3588 109.3909 109.6105 120.3329 105.9908 109.4083 105.362 112.3357 111.369 111.9424 57.1321 156.5531 84.223 83.172 95.888 99.4323 84.3785 83.7872 153.0126 94.897 94.2941 107.5336 94.2106 92.9914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A85 A86 40 40 38 38 41 41 12 12 -1 -2 167.395 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.9759 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 21 21 21 22 22 22 10 10 32 32 37 37 10 12 37 11 11 38 38 11 11 11 11 11 13 13 13 13 13 8 12 3 3 3 13 13 13 13 13 11 11 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 16 16 16 23 23 23 23 23 32 32 32 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 32 32 32 13 13 13 13 38 38 38 38 38 38 38 38 38 38 23 23 28 28 28 38 38 38 38 38 33 33 33 3 15 3 15 5 27 5 27 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 27 1 27 8 18 19 8 18 19 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 12 32 37 12 32 37 12 32 37 13 38 13 38 13 38 33 33 33 8 23 8 23 23 39 40 41 42 23 39 40 41 42 38 38 29 30 31 12 39 40 41 42 34 35 36 -0.2158 -179.7142 179.494 -0.0044 -0.0001 -179.9573 -179.7083 0.3344 0.2106 -179.6136 179.7243 -0.1 0.0086 -179.6244 179.8176 0.1847 178.9812 -0.8345 -0.2241 179.2561 179.4158 -1.1041 0.2199 -179.8225 -179.251 0.7066 -99.4377 21.1118 140.2861 80.036 -159.4145 -40.2402 -67.6499 173.0567 54.6079 170.4063 51.1129 -67.3359 54.3871 -64.9063 176.6449 -175.6866 -58.5173 61.6458 135.8893 -46.682 20.8021 -161.7691 -102.206 75.2228 52.0276 -67.4199 171.5666 170.1997 50.7521 -70.2614 -67.1312 173.4212 52.4078 101.0592 -22.1825 -142.2485 -63.0644 20.776 -162.7863 64.2694 148.1098 -35.4524 177.9142 -98.2455 78.1923 33.5907 -169.7816 -86.6988 69.9289 153.0375 -50.3348 -175.5016 -95.8689 8.0355 -13.193 169.3278 178.2527 0.7735 -159.5377 -157.576 113.4345 -72.5414 19.7791 -0.4505 1.5112 -87.4783 86.5458 178.8663 -178.2862 -0.7767 -179.4336 61.806 -60.6604 0.4553 -178.7536 87.1979 -85.4133 -1.0425 -132.6407 -11.3009 109.2072 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 108 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00269 0.00033 0.00243 0.00323 0.00398 0.00426 0.00514 0.00593 0.00719 0.01058 0.01297 0.01518 0.01591 0.01704 0.01801 0.01872 0.01988 0.02154 0.02311 0.02355 0.02410 0.02477 0.02518 0.02885 0.02928 0.03212 0.03319 0.03371 0.03977 0.04203 0.04312 0.04430 0.04745 0.05063 0.05317 0.05522 0.05658 0.05837 0.06140 0.07012 0.07403 0.07977 0.08087 0.08192 0.08350 0.08601 0.08624 0.08667 0.09487 0.09525 0.10192 0.10405 0.10435 0.10926 0.11015 0.11367 0.11391 0.11723 0.11820 0.12286 0.12461 0.12660 0.13219 0.13425 0.14151 0.14589 0.15382 0.16607 0.17878 0.17939 0.18734 0.18860 0.18889 0.18968 0.19570 0.19669 0.19982 0.20457 0.21903 0.22770 0.23551 0.24586 0.26891 0.28010 0.28202 0.29232 0.29833 0.31887 0.32320 0.33501 0.33654 0.33713 0.34327 0.34465 0.34599 0.34872 0.34992 0.35069 0.35211 0.35253 0.35664 0.35812 0.36107 0.36128 0.36316 0.36489 0.36560 0.37104 0.37192 0.37469 0.38087 0.40503 0.43075 0.43413 0.47413 0.48410 0.51295 0.58759 0.61382 0.76998 R23 D50 D48 D46 D49 1 -0.55409 -0.24958 -0.24060 -0.22265 -0.19180 D61 D62 D47 D86 D60 1 2 0.00032939 0.00000003 0.00000048 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 2.61811 2.63483 2.04880 2.64258 2.04764 2.63655 2.56173 2.64433 2.04692 2.63138 2.85199 2.04710 2.89683 2.06233 2.06367 2.71313 2.89934 2.87795 2.63214 2.78191 2.06844 2.08684 6.27922 2.34716 2.06633 2.39735 4.23754 2.36882 2.68184 2.06529 2.06137 2.06079 4.30129 2.05608 2.06771 2.06726 2.76647 2.05524 2.05586 2.05062 4.80599 4.90229 4.96379 4.81827 2.10675 2.08347 2.09296 2.08941 2.12371 2.07004 2.09192 2.02374 2.16753 2.09737 2.10938 2.07643 2.08934 2.08768 2.10616 2.09158 2.10486 2.08675 1.98122 1.92389 1.92492 1.87728 1.87559 1.87718 1.83407 1.91008 1.97549 1.89267 1.94985 1.89940 2.08226 1.94302 2.01905 1.93957 1.87528 1.82099 1.85308 1.02785 2.08858 2.09994 1.80231 1.90519 2.09330 1.55031 2.14478 1.61637 2.07774 2.13634 2.06906 2.05559 1.91485 1.90867 1.94728 1.90164 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0.00007 0.00002 -0.00017 -0.00002 -0.00006 -0.00015 -0.00011 -0.00012 -0.00008 0.00014 0.00019 0.00017 0.00019 0.00017 0.00004 0.00010 0.00008 0.00009 0.00008 0.00012 0.00008 0.00003 0.00002 0.00003 -0.00005 -0.00002 -0.00002 -0.00002 0.00003 -0.00029 -0.00031 -0.00028 2.61811 2.63483 2.04880 2.64258 2.04764 2.63655 2.56173 2.64433 2.04692 2.63138 2.85199 2.04710 2.89683 2.06233 2.06367 2.71313 2.89934 2.87795 2.63214 2.78192 2.06843 2.08685 6.27892 2.34716 2.06633 2.39735 4.23755 2.36882 2.68184 2.06529 2.06137 2.06079 4.30131 2.05608 2.06771 2.06726 2.76647 2.05523 2.05586 2.05063 4.80598 4.90229 4.96376 4.81827 2.10675 2.08347 2.09296 2.08941 2.12371 2.07004 2.09192 2.02374 2.16753 2.09737 2.10938 2.07642 2.08934 2.08767 2.10617 2.09157 2.10486 2.08676 1.98121 1.92388 1.92493 1.87728 1.87559 1.87719 1.83407 1.91009 1.97549 1.89269 1.94984 1.89939 2.08226 1.94304 2.01906 1.93954 1.87533 1.82093 1.85308 1.02798 2.08859 2.09993 1.80232 1.90515 2.09331 1.55023 2.14475 1.61638 2.07774 2.13635 2.06906 2.05559 1.91485 1.90867 1.94729 1.90164 1.88082 1.90994 1.59618 1.84957 1.94110 1.94116 1.90862 1.90911 1.91300 2.10799 1.84620 1.91001 1.84054 1.95887 1.94046 1.96010 1.00080 2.70599 1.48483 1.44669 1.71524 1.70680 1.46637 1.48030 2.71603 1.65970 1.63154 1.86015 1.64736 1.62027 2.93152 3.23891 -0.00368 -3.13728 3.13278 -0.00081 0.00004 -3.14003 -3.13639 0.00672 0.00208 -3.13614 3.13592 -0.00230 0.00313 -3.13371 3.14105 0.00422 3.13697 -0.00109 -0.00675 3.13030 3.13017 -0.01596 0.00516 -3.13794 -3.13184 0.00825 -1.71619 0.39097 2.46124 1.42081 -2.75521 -0.68494 -1.14046 3.11344 0.99172 3.00951 0.98022 -1.14150 0.99288 -1.03640 3.12507 -3.09188 -1.05068 1.04257 -3.12715 0.00478 1.16430 -1.98696 -0.96018 2.17175 1.00969 -1.07506 3.09273 3.07585 0.99110 -1.12430 -1.11803 3.08041 0.96501 2.10836 -0.03877 -2.15314 -1.41122 0.12434 -3.07334 0.81618 2.35173 -0.84594 2.77858 -1.96905 1.11646 1.24672 2.85849 -0.79272 0.81905 -3.03826 -1.42648 3.07543 -2.13361 -0.01029 -1.04279 2.10809 3.09595 -0.03636 -1.55488 -1.45975 -3.05659 -0.01231 1.59070 0.02089 0.11602 -1.48082 1.56346 -3.11671 -3.09619 0.03579 -3.14037 1.07030 -1.06723 -0.02112 -3.12225 1.51430 -1.50233 -0.01155 -1.81409 0.29969 2.41165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001150 0.000329 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.085266e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 16 20 20 20 23 28 28 28 32 33 33 33 38 38 38 38 2 6 14 3 15 4 16 5 17 6 7 27 8 18 19 9 13 20 10 11 21 22 12 32 37 13 38 23 28 24 25 26 38 29 30 31 33 34 35 36 39 40 41 42 1.3854 1.3943 1.0842 1.3984 1.0836 1.3952 1.3556 1.3993 1.0832 1.3925 1.5092 1.0833 1.5329 1.0913 1.092 1.4357 1.5343 1.5229 1.3929 1.4721 1.0946 1.1043 3.3228 1.2421 1.0935 1.2686 2.2424 1.2535 1.4192 1.0929 1.0908 1.0905 2.2761 1.088 1.0942 1.0939 1.464 1.0876 1.0879 1.0851 2.5432 2.5942 2.6267 2.5497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 A79 A80 A81 A82 A83 A84 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 10 10 10 12 12 32 11 11 13 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 11 32 32 32 34 34 35 12 12 12 12 12 23 23 23 23 39 39 39 40 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 16 20 20 20 20 20 20 23 28 28 28 28 28 28 32 33 33 33 33 33 33 38 38 38 38 38 38 38 38 38 38 38 38 38 38 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 27 27 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 12 32 37 32 37 37 13 38 38 12 23 23 28 24 25 26 25 26 26 38 29 30 31 30 31 31 33 34 35 36 35 36 36 23 39 40 41 42 39 40 41 42 40 41 42 42 42 120.7078 119.3739 119.9176 119.7141 121.6795 118.6048 119.8581 115.9516 124.1901 120.1703 120.8588 118.9704 119.7101 119.6155 120.6739 119.8385 120.5993 119.5622 113.5155 110.2305 110.2896 107.5601 107.4633 107.5548 105.0844 109.4396 113.1874 108.442 111.7179 108.8279 119.305 111.3266 115.6832 111.1293 107.4456 104.3351 106.1738 58.8914 119.6671 120.3179 103.2645 109.1593 119.9373 88.826 122.8869 92.6114 119.0456 122.4035 118.5487 117.7764 109.7129 109.3586 111.5712 108.9559 107.763 109.4313 91.4547 105.9726 111.2168 111.2205 109.3561 109.384 109.607 120.7784 105.7806 109.4347 105.4545 112.2357 111.1804 112.3045 57.342 155.0427 85.0742 82.889 98.2756 97.7935 84.0181 84.8123 155.6167 95.0938 93.4809 106.5782 94.3872 92.8353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A85 40 38 41 12 -1 167.9631 -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 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 21 21 21 22 22 22 10 10 32 32 37 37 10 12 37 11 11 38 38 11 11 11 11 11 13 13 13 13 13 8 12 3 3 3 13 13 13 13 13 11 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 16 16 16 23 23 23 23 23 32 32 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 32 32 32 13 13 13 13 38 38 38 38 38 38 38 38 38 38 23 23 28 28 28 38 38 38 38 38 33 33 3 15 3 15 5 27 5 27 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 27 1 27 8 18 19 8 18 19 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 12 32 37 12 32 37 12 32 37 13 38 13 38 13 38 33 33 33 8 23 8 23 23 39 40 41 42 23 39 40 41 42 38 38 29 30 31 12 39 40 41 42 34 35 -0.2105 -179.7525 179.4955 -0.0465 0.0026 -179.9103 -179.7018 0.3853 0.1187 -179.6878 179.6748 -0.1318 0.1793 -179.5475 179.969 0.2422 179.7368 -0.0603 -0.3864 179.3551 179.3455 -0.913 0.2954 -179.7908 -179.4433 0.4705 -98.3277 22.4045 141.022 81.4113 -157.8566 -39.239 -65.3368 178.3955 56.829 172.438 56.1703 -65.3961 56.8944 -59.3734 179.0602 -177.1566 -60.2055 59.7294 -179.1803 0.2688 66.7023 -113.8486 -55.0215 124.4275 57.8529 -61.5948 177.2022 176.2354 56.7877 -64.4152 -64.0567 176.4956 55.2927 120.8166 -2.1996 -123.3452 -80.8581 7.1176 -176.0892 46.7588 134.7345 -48.4723 159.1961 -112.8282 63.965 71.4289 163.7797 -45.4231 46.9276 -174.0834 -81.7326 176.2194 -122.2455 -0.5862 -59.7386 120.7909 177.3919 -2.0785 -89.0961 -83.6484 -175.1394 -0.7161 91.1308 1.1942 6.6419 -84.8491 89.5742 -178.579 -177.4054 2.0462 -179.9313 61.3224 -61.1495 -1.2077 -178.8905 86.7644 -86.0757 -0.6638 -103.9233 17.1888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 2 3 4 5 6 7 8 10 11 13 20 28 33 14 15 17 18 19 21 22 24 25 26 27 29 30 31 34 35 36 37 9 12 16 23 32 39 40 41 42 6-311G** 38 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 8 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 8 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 50 4 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 1.9697250 0.9723750 67.92534700 -7.47854600 0.00000000 0.00000000 P - G 2 2 1.9992100 0.9990420 56.60288000 -2.16177600 0.00000000 0.00000000 D - G 2 0.5003610 2.57633600 0.00000000 F - G 2 1.2308800 -10.10925300 0.00000000 39 35 No pseudopotential on this center. 40 35 No pseudopotential on this center. 41 35 No pseudopotential on this center. 42 35 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 42 42 42 1.00e+00 60 F PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 686.4728 AuxInfo=1/1/N:20,33,28,1,6,2,11,10,4,7,5,3,13,8,12,23,32,16,9;39;40;41;42;38/E:(15,16);;;;;/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,15-1,16-1;;;;;/rA:42C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHOHHHHCHHHOCHHHHSn6BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s6;s16;s28;s28;s28;s11;s32;s33;s33;s33;s11;s12s23;s38;s38;s38;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.385461 0.000000 2.407588 1.398389 0.000000 2.779372 2.417102 1.395030 0.000000 2.410561 2.793811 2.421953 1.399232 0.000000 1.394360 2.416303 2.791635 2.414820 1.392417 0.000000 3.802354 4.302578 3.796681 2.509496 1.508938 2.525695 0.000000 4.540133 5.103204 4.655860 3.449341 2.545638 3.296893 1.539328 0.000000 4.265996 5.139883 5.077904 4.110192 2.939854 3.053355 2.355218 1.428501 0.000000 5.335711 6.218403 6.218939 5.330696 4.261174 4.268405 3.683621 2.429842 1.394432 0.000000 6.420336 7.425259 7.454575 6.480928 5.291671 5.258333 4.459151 3.326309 2.383935 1.481969 0.000000 6.803299 7.506345 7.081615 5.821973 4.880521 5.482842 3.566230 2.440189 2.756767 2.721369 2.510000 0.000000 5.984404 6.545223 5.987227 4.675452 3.853420 4.676224 2.485849 1.525800 2.443021 2.961840 3.270026 1.268191 0.000000 1.084143 2.137245 3.387736 3.863494 3.392992 2.150979 4.674471 5.314664 4.790502 5.723050 6.722169 7.441554 6.745237 0.000000 2.160962 1.083565 2.140214 3.389676 3.877170 3.407361 5.385808 6.152357 6.132179 7.138049 8.368102 8.556470 7.609574 2.485951 0.000000 3.611558 2.335487 1.355464 2.430540 3.689339 4.144804 4.939923 5.753309 6.306172 7.391546 8.675099 8.148781 7.005504 4.471560 2.525479 0.000000 3.862300 3.405005 2.160855 1.083043 2.144444 3.389370 2.686425 3.549914 4.525049 5.699253 6.807380 5.753082 4.525635 4.946416 4.289786 2.718744 0.000000 4.538946 4.782079 3.991016 2.607153 2.143914 3.394702 1.090209 2.138827 3.289894 4.515489 5.227489 3.833535 2.610267 5.494573 5.839721 4.930133 2.348906 0.000000 4.075565 4.805397 4.508261 3.329963 2.149878 2.720715 1.093478 2.136381 2.510598 3.826167 4.285257 3.576731 2.721022 4.792837 5.872414 5.715164 3.605702 1.766885 0.000000 4.824911 5.059427 4.429243 3.370679 3.012839 3.882282 2.555306 1.530189 2.454610 3.002556 4.199263 3.307729 2.459294 5.671667 6.015699 5.293857 3.296348 2.827444 3.471379 0.000000 5.929189 6.631474 6.468671 5.553802 4.688077 4.916856 4.065384 2.594074 2.104423 1.092853 2.090812 2.663118 2.932013 6.411573 7.537083 7.521736 5.767825 4.722382 4.419143 2.664343 0.000000 5.179250 6.126401 6.340621 5.662752 4.612616 4.322683 4.358875 3.270838 2.044346 1.100725 2.069732 3.812833 4.027068 5.389399 6.942819 7.516176 6.181677 5.288189 4.497675 3.654242 1.759581 0.000000 6.598942 6.987453 6.224231 4.843251 4.269594 5.321500 2.851065 2.415734 3.588417 4.209263 4.470772 2.166061 1.255518 7.457602 8.052655 7.100391 4.436462 2.462239 3.126796 3.052703 4.090245 5.265206 0.000000 5.244737 5.247997 4.350538 3.218932 3.224179 4.359548 2.734290 2.156526 3.377739 4.033677 5.119445 3.777548 2.742530 6.198872 6.190437 5.020616 2.799548 2.574730 3.744481 1.091213 3.655726 4.738438 2.863686 0.000000 4.090709 4.250365 3.750431 2.959817 2.730801 3.387216 2.847120 2.149404 2.637794 3.219630 4.605648 4.210428 3.410870 4.906993 5.135725 4.618724 3.135572 3.295643 3.790163 1.090900 3.010442 3.559805 4.062507 1.778625 0.000000 5.723272 5.999780 5.427512 4.439519 4.060690 4.801653 3.507063 2.186557 2.827788 2.850963 3.973827 3.144470 2.655741 6.488503 6.910781 6.233459 4.332686 3.768623 4.303224 1.091964 2.139748 3.512972 3.331017 1.764193 1.780229 0.000000 2.157514 3.398633 3.874870 3.395337 2.145785 1.083239 2.727950 3.294975 2.668939 3.804128 4.582705 5.141746 4.540255 2.486032 4.306902 5.227868 4.279797 3.740267 2.562745 4.182248 4.637561 3.812239 5.332745 4.818129 3.828513 4.975340 0.000000 4.782212 3.636952 2.375528 2.801751 4.200418 5.016082 5.134165 5.907877 6.738325 7.812492 9.066916 8.159047 6.950913 5.735460 3.942068 1.419285 2.502670 4.832103 6.000273 5.306015 7.799329 8.098539 6.817919 4.755080 4.838017 6.205093 6.076557 0.000000 5.607370 4.346919 3.250258 3.866874 5.260822 5.993818 6.222176 6.968990 7.786437 8.824521 10.109080 9.205687 8.000401 6.483287 4.413472 2.011985 3.581730 5.899926 7.081705 6.285270 8.774537 9.068827 7.833725 5.707981 5.781233 7.129048 7.068155 1.088015 0.000000 5.017654 4.010311 2.703581 2.789164 4.125482 5.072915 4.880658 5.402922 6.315493 7.275914 8.560390 7.566837 6.387819 6.012148 4.443602 2.082388 2.294478 4.554092 5.859962 4.583169 7.130220 7.604432 6.258817 3.962539 4.163821 5.387043 6.088659 1.094111 1.780465 0.000000 4.997019 3.994302 2.694837 2.783763 4.114191 5.054175 4.879430 5.846432 6.776824 7.949482 9.091966 7.998775 6.749197 5.987230 4.425967 2.081677 2.296745 4.416745 5.651726 5.456592 7.993261 8.343428 6.471744 4.819590 5.164306 6.417532 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6.457451 5.130112 4.846576 4.406023 3.709403 2.606769 2.349448 1.242061 3.804968 3.707724 6.163116 8.080661 8.661309 6.925132 5.282536 3.941731 4.881699 3.110306 2.962530 4.260424 5.750199 5.245420 4.883104 3.970817 9.187818 10.244215 8.826657 9.153679 0.000000 7.159211 8.398914 8.689657 7.813501 6.451201 6.063078 5.708606 5.114539 4.065996 3.718391 2.355167 4.895398 4.908113 7.190087 9.285253 10.014403 8.297445 6.540373 5.087846 6.319874 4.371081 4.212285 5.258135 7.156134 6.709048 6.271461 5.089265 10.577183 11.637396 10.255267 10.500922 1.463953 0.000000 6.994293 8.303860 8.765830 8.032439 6.657446 6.046072 6.134469 5.669065 4.471469 4.180067 2.917036 5.785979 5.701235 6.862646 9.110535 10.107369 8.636279 7.053540 5.493359 6.854411 4.984868 4.443306 6.085093 7.750847 7.091630 6.864677 5.010691 10.801824 11.839908 10.550689 10.769864 2.047436 1.087584 0.000000 8.002269 9.202939 9.446184 8.541711 7.220736 6.908545 6.413411 5.609628 4.600284 3.950491 2.481651 4.971995 5.252513 8.052140 10.089212 10.744284 8.967193 7.201499 5.891280 6.674548 4.397049 4.406365 5.681658 7.516390 7.127047 6.450819 5.982947 11.254313 12.309643 10.847857 11.216745 2.094415 1.087914 1.806068 0.000000 7.432888 8.659982 8.879933 7.926911 6.554160 6.261219 5.680246 5.271680 4.431929 4.336727 3.098782 4.993373 4.881995 7.519431 9.584502 10.206197 8.351254 6.408554 4.915215 6.610323 4.936272 4.992029 4.967340 7.332967 7.085826 6.661369 5.290352 10.707720 11.784175 10.434040 10.520388 2.041404 1.085144 1.792538 1.804770 0.000000 7.126568 8.159941 8.301098 7.438309 6.276810 6.097751 5.587312 4.421509 3.379708 2.233370 1.093454 3.823830 4.318085 7.301111 9.029916 9.506475 7.819432 6.395994 5.440112 5.095231 2.491488 2.535301 5.181640 6.030672 5.483088 4.663334 5.389514 9.961074 10.971626 9.416479 10.081682 2.023344 2.555804 3.110964 2.209394 3.428118 0.000000 8.549611 9.145987 8.530759 7.169699 6.391771 7.194959 4.919986 4.158873 4.823613 4.896885 4.915404 2.242409 2.626219 9.263596 10.219813 9.479588 6.851566 4.765437 4.841830 4.824440 4.418361 5.967610 2.276144 4.791228 5.883099 4.689946 6.910594 9.238114 10.249091 8.636531 8.900454 5.018222 5.680932 6.709061 5.700414 5.384698 5.296819 0.000000 9.976992 10.552481 9.880372 8.494917 7.770701 8.610352 6.274018 6.046323 6.787444 7.126344 6.973353 4.673027 4.612021 10.698339 11.631293 10.778229 8.088128 5.878657 5.945339 6.886170 6.829745 8.228371 3.635757 6.653654 7.902668 6.986043 8.315812 10.432015 11.414746 9.992177 9.856000 6.717035 7.076910 8.068957 7.212970 6.426546 7.411866 2.543219 0.000000 8.877017 9.089586 8.144290 6.809229 6.528670 7.675325 5.235589 4.601135 5.765319 6.015057 6.592420 3.280116 3.466109 9.782761 10.109849 8.774837 6.146518 4.663937 5.609863 4.559116 5.334508 6.941109 3.268009 3.984157 5.602223 4.474545 7.756763 8.175301 9.051978 7.448215 7.833665 6.919253 7.885370 8.835736 7.965857 7.706947 7.052594 2.594179 3.790683 0.000000 8.423687 9.360316 9.121143 7.879307 6.734607 7.060662 5.391656 4.695746 4.606189 4.476833 3.726163 3.235699 3.500242 8.870361 10.408240 10.295163 7.910212 5.690007 4.885914 5.822947 4.429893 5.494706 3.316522 6.218669 6.683187 5.707467 6.408150 10.398300 11.472670 9.932746 10.108434 3.407949 3.485595 4.549698 3.461611 3.023977 3.976071 2.626724 3.765480 5.185983 0.000000 10.521424 11.127661 10.542198 9.240048 8.498384 9.218188 7.125395 6.026985 6.444970 5.984872 5.823255 3.629786 4.634617 11.174750 12.167911 11.445112 8.915693 7.066732 7.148150 6.331479 5.219730 6.890478 4.717376 6.382099 7.371617 5.777232 8.885542 11.170817 12.132690 10.418688 10.969318 6.249835 6.659235 7.727936 6.249700 6.560128 5.721695 2.549717 4.082814 3.773960 3.750109 0.000000 C14H18Br4O5Sn 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 0 686.4728 AuxInfo=1/1/N:20,33,28,1,6,2,11,10,4,7,5,3,13,8,12,23,32,16,9;39;40;41;42;38/E:(15,16);;;;;/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,15-1,16-1;;;;;/rA:42C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHOHHHHCHHHOCHHHHSn6BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s6;s16;s28;s28;s28;s11;s32;s33;s33;s33;s11;s12s23;s38;s38;s38;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1588012 0.0610801 0.0522478 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 620 620 620 620 620 MxSgAt= 42 MxSgA2= 42. 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. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 620 620 620 620 620 MxSgAt= 42 MxSgA2= 42. 1 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 50. 12783 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15435038720 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 7.02D-14 1.00D-09 XBig12= 1.74D+02 4.11D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 7.02D-14 1.00D-09 XBig12= 1.71D+01 5.90D-01. 126 vectors produced by pass 2 Test12= 7.02D-14 1.00D-09 XBig12= 4.11D-01 1.22D-01. 126 vectors produced by pass 3 Test12= 7.02D-14 1.00D-09 XBig12= 2.37D-02 2.27D-02. 126 vectors produced by pass 4 Test12= 7.02D-14 1.00D-09 XBig12= 1.82D-04 2.38D-03. 126 vectors produced by pass 5 Test12= 7.02D-14 1.00D-09 XBig12= 8.24D-07 1.09D-04. 94 vectors produced by pass 6 Test12= 7.02D-14 1.00D-09 XBig12= 2.96D-09 5.97D-06. 20 vectors produced by pass 7 Test12= 7.02D-14 1.00D-09 XBig12= 1.08D-11 3.46D-07. 3 vectors produced by pass 8 Test12= 7.02D-14 1.00D-09 XBig12= 4.32D-14 2.84D-08. 3 vectors produced by pass 9 Test12= 7.02D-14 1.00D-09 XBig12= 3.10D-16 2.15D-09. 3 vectors produced by pass 10 Test12= 7.02D-14 1.00D-09 XBig12= 8.51D-16 2.44D-09. 2 vectors produced by pass 11 Test12= 7.02D-14 1.00D-09 XBig12= 6.17D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 881 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 333.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.877 9.285 357.785 -11.269 -10.343 278.484 330.064 8.050 349.493 -7.738 -7.022 287.472 -4.18022821e+00 5.80731189e+00 2.50510184e+00 3.62876862e+02 9.28502199e+00 3.57784632e+02 -1.12691609e+01 -1.03434719e+01 2.78484095e+02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 6 6 6 6 6 6 6 6 8 6 6 8 6 1 1 8 1 1 1 6 1 1 8 1 1 1 1 6 1 1 1 8 6 1 1 1 1 50 35 35 35 35 0.000001884 0.000008657 -0.000004549 0.000001808 0.000003687 -0.000002364 -0.000003387 0.000005995 0.000000464 0.000001965 0.000003009 0.000006416 0.000003762 0.000001524 -0.000000065 0.000006183 -0.000001032 -0.000005160 -0.000016276 -0.000003929 -0.000030202 0.000002051 -0.000031781 0.000060125 -0.000014477 0.000000209 -0.000027670 -0.000006936 0.000004685 0.000037188 0.001040489 -0.003008958 -0.000819720 -0.000971977 0.003003411 0.000867514 -0.000028485 -0.000036398 -0.000086392 0.000002042 0.000003891 -0.000006674 0.000000230 0.000007579 -0.000004935 -0.000004204 0.000007618 -0.000002428 -0.000001494 0.000002116 0.000001384 -0.000004696 -0.000000023 0.000005207 0.000003864 0.000004731 0.000012244 0.000006684 0.000034276 -0.000024315 -0.000002749 -0.000008852 -0.000007987 0.000004160 -0.000000271 -0.000015774 -0.000010908 0.000025810 0.000061663 -0.000005729 0.000001540 0.000006837 -0.000008075 0.000000264 0.000003190 0.000002225 0.000005465 0.000003047 0.000007751 0.000004178 -0.000003866 -0.000005731 0.000004249 -0.000002381 -0.000006107 0.000007179 0.000002580 -0.000003848 0.000007938 0.000005283 -0.000006433 0.000001648 0.000005278 -0.000000150 -0.000005922 -0.000028590 -0.000003428 -0.000011766 -0.000013569 0.000014288 -0.000003808 -0.000003604 0.000012062 -0.000003330 -0.000001601 0.000010132 -0.000005981 -0.000000784 0.000003578 -0.000000691 -0.000008562 -0.000016122 0.000014733 -0.000034634 -0.000000334 -0.000013808 0.000011776 0.000000930 -0.000017135 0.000012357 0.000013582 -0.000020145 0.000016361 -0.000018125 0.000009439 0.000016912 0.003008958 0.000413637 (Enter /home/kwy/g16/l716.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 50. 12783 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15435038720 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 7.02D-14 1.00D-09 XBig12= 1.73D+02 3.99D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 7.02D-14 1.00D-09 XBig12= 1.60D+01 5.98D-01. 126 vectors produced by pass 2 Test12= 7.02D-14 1.00D-09 XBig12= 4.00D-01 1.04D-01. 126 vectors produced by pass 3 Test12= 7.02D-14 1.00D-09 XBig12= 2.06D-02 2.12D-02. 126 vectors produced by pass 4 Test12= 7.02D-14 1.00D-09 XBig12= 1.64D-04 2.56D-03. 126 vectors produced by pass 5 Test12= 7.02D-14 1.00D-09 XBig12= 7.64D-07 1.10D-04. 92 vectors produced by pass 6 Test12= 7.02D-14 1.00D-09 XBig12= 2.71D-09 5.29D-06. 21 vectors produced by pass 7 Test12= 7.02D-14 1.00D-09 XBig12= 9.62D-12 3.04D-07. 3 vectors produced by pass 8 Test12= 7.02D-14 1.00D-09 XBig12= 3.69D-14 2.61D-08. 3 vectors produced by pass 9 Test12= 7.02D-14 1.00D-09 XBig12= 6.07D-16 2.28D-09. 3 vectors produced by pass 10 Test12= 7.02D-14 1.00D-09 XBig12= 3.38D-15 6.42D-09. 1 vectors produced by pass 11 Test12= 7.02D-14 1.00D-09 XBig12= 2.84D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 6.61D-15 Solved reduced A of dimension 879 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 50. 12783 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15435038720 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 7.02D-14 1.00D-09 XBig12= 1.73D+02 4.01D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 7.02D-14 1.00D-09 XBig12= 1.62D+01 5.93D-01. 126 vectors produced by pass 2 Test12= 7.02D-14 1.00D-09 XBig12= 4.03D-01 1.07D-01. 126 vectors produced by pass 3 Test12= 7.02D-14 1.00D-09 XBig12= 2.07D-02 2.05D-02. 126 vectors produced by pass 4 Test12= 7.02D-14 1.00D-09 XBig12= 1.59D-04 2.29D-03. 126 vectors produced by pass 5 Test12= 7.02D-14 1.00D-09 XBig12= 7.41D-07 1.00D-04. 92 vectors produced by pass 6 Test12= 7.02D-14 1.00D-09 XBig12= 2.67D-09 5.09D-06. 20 vectors produced by pass 7 Test12= 7.02D-14 1.00D-09 XBig12= 9.46D-12 3.18D-07. 3 vectors produced by pass 8 Test12= 7.02D-14 1.00D-09 XBig12= 3.52D-14 2.52D-08. 3 vectors produced by pass 9 Test12= 7.02D-14 1.00D-09 XBig12= 4.54D-16 2.01D-09. 3 vectors produced by pass 10 Test12= 7.02D-14 1.00D-09 XBig12= 2.80D-15 6.26D-09. 2 vectors produced by pass 11 Test12= 7.02D-14 1.00D-09 XBig12= 1.75D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 879 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 50. 12797 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15435038720 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 7.02D-14 1.00D-09 XBig12= 1.72D+02 3.86D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 7.02D-14 1.00D-09 XBig12= 1.54D+01 5.78D-01. 126 vectors produced by pass 2 Test12= 7.02D-14 1.00D-09 XBig12= 3.96D-01 9.88D-02. 126 vectors produced by pass 3 Test12= 7.02D-14 1.00D-09 XBig12= 1.83D-02 1.98D-02. 126 vectors produced by pass 4 Test12= 7.02D-14 1.00D-09 XBig12= 1.38D-04 2.19D-03. 126 vectors produced by pass 5 Test12= 7.02D-14 1.00D-09 XBig12= 6.58D-07 1.10D-04. 89 vectors produced by pass 6 Test12= 7.02D-14 1.00D-09 XBig12= 2.50D-09 5.15D-06. 20 vectors produced by pass 7 Test12= 7.02D-14 1.00D-09 XBig12= 9.62D-12 3.01D-07. 3 vectors produced by pass 8 Test12= 7.02D-14 1.00D-09 XBig12= 3.91D-14 2.27D-08. 3 vectors produced by pass 9 Test12= 7.02D-14 1.00D-09 XBig12= 7.03D-16 2.02D-09. 2 vectors produced by pass 10 Test12= 7.02D-14 1.00D-09 XBig12= 2.83D-15 5.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.89D-15 Solved reduced A of dimension 873 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 50. 12797 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15435038720 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 7.02D-14 1.00D-09 XBig12= 1.75D+02 3.90D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 7.02D-14 1.00D-09 XBig12= 1.47D+01 5.66D-01. 126 vectors produced by pass 2 Test12= 7.02D-14 1.00D-09 XBig12= 3.84D-01 8.75D-02. 126 vectors produced by pass 3 Test12= 7.02D-14 1.00D-09 XBig12= 2.14D-02 2.04D-02. 126 vectors produced by pass 4 Test12= 7.02D-14 1.00D-09 XBig12= 1.80D-04 2.68D-03. 126 vectors produced by pass 5 Test12= 7.02D-14 1.00D-09 XBig12= 8.77D-07 1.24D-04. 93 vectors produced by pass 6 Test12= 7.02D-14 1.00D-09 XBig12= 3.15D-09 5.37D-06. 23 vectors produced by pass 7 Test12= 7.02D-14 1.00D-09 XBig12= 1.10D-11 3.07D-07. 3 vectors produced by pass 8 Test12= 7.02D-14 1.00D-09 XBig12= 4.44D-14 2.71D-08. 3 vectors produced by pass 9 Test12= 7.02D-14 1.00D-09 XBig12= 1.01D-15 2.53D-09. 2 vectors produced by pass 10 Test12= 7.02D-14 1.00D-09 XBig12= 2.80D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 880 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 331.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 50. 12797 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15435038720 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 7.02D-14 1.00D-09 XBig12= 1.74D+02 3.94D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 7.02D-14 1.00D-09 XBig12= 1.51D+01 5.66D-01. 126 vectors produced by pass 2 Test12= 7.02D-14 1.00D-09 XBig12= 3.79D-01 8.63D-02. 126 vectors produced by pass 3 Test12= 7.02D-14 1.00D-09 XBig12= 2.09D-02 2.10D-02. 126 vectors produced by pass 4 Test12= 7.02D-14 1.00D-09 XBig12= 1.65D-04 2.50D-03. 126 vectors produced by pass 5 Test12= 7.02D-14 1.00D-09 XBig12= 8.89D-07 1.28D-04. 92 vectors produced by pass 6 Test12= 7.02D-14 1.00D-09 XBig12= 3.24D-09 5.81D-06. 21 vectors produced by pass 7 Test12= 7.02D-14 1.00D-09 XBig12= 1.17D-11 3.93D-07. 3 vectors produced by pass 8 Test12= 7.02D-14 1.00D-09 XBig12= 4.47D-14 2.41D-08. 3 vectors produced by pass 9 Test12= 7.02D-14 1.00D-09 XBig12= 1.82D-15 2.75D-09. 1 vectors produced by pass 10 Test12= 7.02D-14 1.00D-09 XBig12= 3.44D-15 5.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.18D-15 Solved reduced A of dimension 876 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -11220.5486333367 -11220.5486338718 -0.000000535125 -11220.5486339025 -0.000000030639 -11220.5486339047 -0.000000002217 -11220.5486339056 -0.000000000937 -11220.5486339057 -0.000000000109 -11220.5486339 6 1.120316832120e+04 -3.549015402612e+04 8.709149235904e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15435038720 LenX= 15434137121 LenY= 15433694231 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 0.000 329.739 7.661 345.587 -8.531 -12.006 289.981 (Enter /home/kwy/g16/l716.exe) Rotating derivatives to standard orientation. PT272189.600S Tue Apr 5 09:09:36 2022 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 16 20 23 28 32 33 38 39 40 41 42 C C C C C C C C O C C O C O C O C O C Sn Br Br Br Br 0.002453 0.001037 0.174225 0.030625 -0.132935 0.028972 0.118585 -0.017452 -0.379061 0.336713 0.535627 -0.571957 0.559991 -0.383234 0.186327 -0.511919 0.245445 -0.174350 0.408675 1.281204 -0.386813 -0.473400 -0.477512 -0.401247 0.00000 -485.30715 -485.30641 -485.29608 -485.29288 -63.29980 -63.29907 -63.28875 -63.28556 -57.12668 -57.12593 -57.12490 -57.12479 -57.12420 -57.12407 -57.11544 -57.11396 -57.11392 -57.11234 -57.11069 -57.11067 -19.77627 -19.66180 -19.65100 -19.65088 -19.64760 -10.72204 -10.69221 -10.63498 -10.63428 -10.62745 -10.60372 -10.57874 -10.55338 -10.54452 -10.54242 -10.53781 -10.53558 -10.53542 -10.53207 -8.98658 -8.98585 -8.97542 -8.97228 -6.81280 -6.81198 -6.80531 -6.80489 -6.80465 -6.80420 -6.80081 -6.79805 -6.79457 -6.79437 -6.79116 -6.79103 -2.84421 -2.84340 -2.84192 -2.84154 -2.84118 -2.84076 -2.83503 -2.83503 -2.83439 -2.83439 -2.83229 -2.83036 -2.83018 -2.82950 -2.82733 -2.82721 -2.82476 -2.82476 -2.82122 -2.82122 -1.32448 -1.25540 -1.20110 -1.19086 -1.13427 -0.96842 -0.94804 -0.90920 -0.86320 -0.84751 -0.84628 -0.84152 -0.82563 -0.81890 -0.81144 -0.80072 -0.77803 -0.75183 -0.73940 -0.68212 -0.67705 -0.66749 -0.64893 -0.63352 -0.62414 -0.60879 -0.60073 -0.58442 -0.57941 -0.56794 -0.55780 -0.55330 -0.54653 -0.54431 -0.53246 -0.52454 -0.51011 -0.49524 -0.48265 -0.48032 -0.47599 -0.47377 -0.47178 -0.45248 -0.45062 -0.44138 -0.43398 -0.42782 -0.41410 -0.41138 -0.40808 -0.40483 -0.40027 -0.38921 -0.38549 -0.37585 -0.37127 -0.35117 -0.34490 -0.34162 -0.33460 -0.33354 -0.32871 -0.32463 -0.31734 -0.31364 -0.30637 -0.27573 -0.07141 -0.06863 0.01626 0.02331 0.03751 0.05944 0.06706 0.07243 0.07821 0.08500 0.09830 0.09978 0.10448 0.10787 0.11479 0.12741 0.12965 0.13491 0.14092 0.14684 0.15078 0.15301 0.16319 0.16639 0.17466 0.18077 0.18601 0.19387 0.20374 0.20438 0.21525 0.22255 0.24919 0.26024 0.26297 0.28094 0.28513 0.29531 0.29563 0.30166 0.30512 0.30728 0.31389 0.31682 0.32134 0.32384 0.32535 0.33236 0.34481 0.34885 0.35170 0.35595 0.35966 0.36606 0.36664 0.38065 0.38929 0.39020 0.39493 0.39986 0.40617 0.41395 0.41793 0.42597 0.43185 0.43573 0.44276 0.44975 0.45722 0.46293 0.46444 0.46690 0.47553 0.48508 0.48868 0.48900 0.49558 0.50618 0.51104 0.51564 0.51859 0.52505 0.52929 0.53587 0.54018 0.54873 0.55585 0.55866 0.56572 0.57267 0.57716 0.58039 0.58578 0.59038 0.59285 0.60149 0.60607 0.61065 0.61624 0.62070 0.63077 0.63164 0.63793 0.64115 0.64912 0.65339 0.65557 0.66156 0.66752 0.67005 0.67451 0.68230 0.68456 0.68738 0.68905 0.69133 0.69797 0.70047 0.70151 0.70331 0.70672 0.70820 0.70882 0.71187 0.71449 0.72254 0.72424 0.72782 0.73234 0.73476 0.75674 0.75959 0.77308 0.77723 0.77818 0.78330 0.79241 0.79543 0.80246 0.82307 0.83106 0.84053 0.84835 0.85691 0.85949 0.86298 0.87793 0.89105 0.90299 0.91622 0.92878 0.92986 0.94511 0.94979 0.96235 0.97871 0.98289 0.98615 1.00549 1.01028 1.02286 1.03058 1.04910 1.06650 1.07723 1.08737 1.09718 1.10751 1.11893 1.13576 1.13972 1.15345 1.16761 1.16924 1.19494 1.20853 1.21489 1.24214 1.24417 1.26162 1.27147 1.29249 1.29667 1.31673 1.32739 1.33509 1.34785 1.38384 1.39727 1.40437 1.42628 1.43704 1.45634 1.46336 1.47217 1.47581 1.48772 1.49282 1.49584 1.50556 1.51424 1.51794 1.52520 1.53339 1.53720 1.55124 1.56271 1.56505 1.57395 1.57660 1.58513 1.59018 1.59496 1.60137 1.61431 1.61656 1.62403 1.62937 1.63884 1.64402 1.65225 1.65718 1.65981 1.67394 1.68282 1.69869 1.70165 1.71134 1.71794 1.72256 1.73459 1.74852 1.76172 1.77016 1.77557 1.78307 1.78791 1.80003 1.80943 1.81797 1.83517 1.84627 1.84881 1.86020 1.90675 1.91108 1.91291 1.93506 1.93954 1.94191 1.94776 1.95223 1.95548 1.95878 1.95987 1.96229 1.96776 1.96884 1.98383 1.98552 1.98779 1.99799 2.00072 2.00772 2.01818 2.02322 2.02685 2.02875 2.03820 2.05228 2.06425 2.06786 2.07753 2.09068 2.09402 2.10854 2.12702 2.14020 2.14928 2.15597 2.17655 2.18453 2.20913 2.21953 2.23898 2.31100 2.31795 2.32312 2.35017 2.35140 2.35434 2.36310 2.38769 2.39538 2.39753 2.42570 2.44423 2.45105 2.45579 2.46401 2.47022 2.49500 2.50538 2.51180 2.51422 2.52158 2.52385 2.52951 2.54594 2.56192 2.57092 2.57693 2.59800 2.60971 2.63161 2.63924 2.64604 2.65031 2.65162 2.66303 2.67702 2.69453 2.69907 2.71438 2.73320 2.75625 2.77360 2.81468 2.82142 2.83210 2.84393 2.85179 2.85730 2.86311 2.87498 2.88437 2.89873 2.90816 2.91641 2.92501 2.95348 2.95778 2.96581 2.99618 3.01154 3.01819 3.04036 3.07838 3.08041 3.11694 3.12051 3.13146 3.13635 3.18019 3.19697 3.22085 3.25502 3.25616 3.27409 3.29264 3.30347 3.31405 3.31941 3.33206 3.35030 3.37392 3.39677 3.41181 3.44375 3.46224 3.46829 3.55060 3.60862 3.65883 3.68568 3.70068 3.71502 3.78819 3.79948 3.80852 3.81663 3.84377 3.85750 3.85952 3.86821 3.89734 3.99715 4.01068 4.04263 4.05987 4.11114 4.12114 4.14125 4.17442 4.21299 4.23324 4.23382 4.29750 4.30364 4.30415 4.30505 4.30857 4.30917 4.31379 4.31613 4.32421 4.32713 4.33949 4.34637 4.35009 4.35641 4.36710 4.37533 4.38201 4.40222 4.40452 4.42439 4.42998 4.44332 4.87151 4.90780 4.99837 5.02861 5.08135 5.14435 5.16047 5.27507 5.30679 5.38498 5.40421 5.51895 5.72434 5.80564 5.86942 5.89605 6.54695 6.68811 6.70894 6.83242 7.57270 7.57684 7.58146 7.58510 7.59116 7.59310 7.60659 7.62823 7.62854 7.63619 7.63927 7.69833 14.33322 23.61434 23.78840 23.80239 23.83414 23.90631 23.92639 23.96054 23.96658 24.00097 24.01405 24.05328 24.15701 24.18417 24.26641 48.13787 48.24652 48.25758 48.37209 49.90716 49.97208 50.03595 50.04262 50.10026 290.73081 290.73260 290.73894 290.73944 290.74721 290.74971 290.76274 290.78231 290.78695 290.79550 290.80161 290.866871020 .626101020 .763661020 .77965 1020.92129 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 42 C C C C C C C C O C C O C H H O H H H C H H O H H H H C H H H O C H H H H Sn Br Br Br Br -0.151121 -0.155199 0.173824 -0.150099 -0.130114 -0.111515 -0.260196 -0.044036 -0.378730 -0.112980 0.265020 -0.544795 0.540861 0.152381 0.155616 -0.383272 0.177312 0.193981 0.194745 -0.341791 0.230880 0.236823 -0.496128 0.178468 0.178417 0.167665 0.138947 -0.228509 0.165950 0.152604 0.155188 -0.162891 -0.198614 0.218062 0.195576 0.207852 0.246981 1.287710 -0.385056 -0.472660 -0.511183 -0.395973 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 16 20 23 28 32 33 38 39 40 41 42 C C C C C C C C O C C O C O C O C O C Sn Br Br Br Br 0.001260 0.000417 0.173824 0.027212 -0.130114 0.027432 0.128530 -0.044036 -0.378730 0.354723 0.512001 -0.544795 0.540861 -0.383272 0.182759 -0.496128 0.245232 -0.162891 0.422877 1.287710 -0.385056 -0.472660 -0.511183 -0.395973 -0.00000 -5.42554636e+00 6.08146438e+00 2.93534133e+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'] -13.2227 16.4463 6.2813 22.0176 -241.1078 -137.9553 -206.8401 5.7648 -8.9501 15.2601 -45.8067 57.3457 -11.5390 5.7648 -8.9501 15.2601 379.1093 276.4343 26.8721 -4.3470 -44.8802 21.3049 108.3637 29.1765 37.7020 -5.1241 -17042.4008 -3152.3044 -1778.7034 -18.7791 -179.8565 28.1273 104.2489 -123.4387 61.6507 -3023.8066 -3156.1255 -979.8635 -30.6639 -59.7084 -60.1155 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -11220.5486339 9.322E-9 2.063E-6 -33.4019603,43.4001661,-9.9982058,6.9204969,-6.9304889,8.4508289 C01 [X(C14H18Br4O5Sn1)] -4.9568718 6.8202833 1.9874981 0.|0.|0.|0.|0.|0. -0.000000228 0.000000521 0.000001020 0.000000045 0.000000135 -0.000000375 0.000000423 0.000000215 -0.000001973 0.000000255 0.000000236 -0.000002057 0.000000101 0.000000603 -0.000000649 -0.000000058 0.000001037 0.000000908 0.000000237 0.000001211 -0.000000793 -0.000000120 -0.000000202 -0.000000494 -0.000000030 -0.000000182 0.000001348 -0.000002487 -0.000000379 0.000003027 0.000000112 -0.000005641 0.000002480 0.000000379 -0.000000822 -0.000000215 -0.000000510 0.000000273 -0.000000380 -0.000000187 0.000000755 0.000002145 0.000000068 -0.000000168 -0.000000299 0.000000229 -0.000000732 -0.000003051 0.000000365 0.000000238 -0.000003208 0.000000371 0.000001382 -0.000002067 0.000000132 0.000002256 -0.000000147 0.000000083 -0.000001785 -0.000001187 -0.000000066 -0.000002516 0.000001705 -0.000000512 -0.000001261 0.000002856 -0.000000273 0.000001755 -0.000001031 0.000000197 -0.000001677 -0.000002617 -0.000000030 -0.000002249 -0.000000983 -0.000000077 -0.000002900 -0.000000859 -0.000000115 0.000001397 0.000001892 0.000000568 -0.000000898 -0.000004692 0.000000626 -0.000001063 -0.000005544 0.000000395 -0.000001617 -0.000004741 0.000000581 0.000000505 -0.000005081 0.000003037 0.000000154 0.000002881 -0.000000056 0.000002530 0.000005033 -0.000000642 0.000001369 0.000005829 -0.000002953 0.000003463 0.000006409 -0.000000641 0.000001947 0.000004716 -0.000002757 -0.000000192 0.000005768 0.000000447 0.000000459 -0.000001110 0.000000268 0.000003674 -0.000002009 0.000000409 -0.000000444 -0.000003950 0.000002308 -0.000000443 0.000002195 0.000000104 -0.000000944 -0.000000699 686.4728 AuxInfo=1/1/N:20,33,28,1,6,2,11,10,4,7,5,3,13,8,12,23,32,16,9;39;40;41;42;38/E:(15,16);;;;;/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,15-1,16-1;;;;;/rA:42C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHOHHHHCHHHOCHHHHSn6BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s6;s16;s28;s28;s28;s11;s32;s33;s33;s33;s11;s12s23;s38;s38;s38;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevA.03 120 C1[X(C14H18Br4O5Sn)] RM062X GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 686.4728 AuxInfo=1/1/N:20,33,28,1,6,2,11,10,4,7,5,3,13,8,12,23,32,16,9;39;40;41;42;38/E:(15,16);;;;;/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,15-1,16-1;;;;;/rA:42C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHOHHHHCHHHOCHHHHSn6BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s6;s16;s28;s28;s28;s11;s32;s33;s33;s33;s11;s12s23;s38;s38;s38;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 42 12 12 12 12 12 12 12 12 16 12 12 16 12 1 1 16 1 1 1 12 1 1 16 1 1 1 1 12 1 1 1 16 12 1 1 1 1 118 79 79 79 79 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 117.9018000 78.9183361 78.9183361 78.9183361 78.9183361 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 1 0 0 1 1 1 1 0 3 3 3 3 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5500.0000000 24.5000000 24.5000000 24.5000000 24.5000000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "YH_P05_J060_TS_eliminationCarboxylate_diastereomer_from25.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 R44 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 16 20 20 20 23 28 28 28 32 33 33 33 38 38 38 38 2 6 14 3 15 4 16 5 17 6 7 27 8 18 19 9 13 20 10 11 21 22 12 32 37 13 38 23 28 24 25 26 38 29 30 31 33 34 35 36 39 40 41 42 1.3854 1.3943 1.0842 1.3984 1.0836 1.3952 1.3556 1.3993 1.0832 1.3925 1.5092 1.0833 1.5329 1.0913 1.092 1.4357 1.5343 1.5229 1.3929 1.4721 1.0946 1.1043 3.3228 1.2421 1.0935 1.2686 2.2424 1.2535 1.4192 1.0929 1.0908 1.0905 2.2761 1.088 1.0942 1.0939 1.464 1.0876 1.0879 1.0851 2.5432 2.5942 2.6267 2.5497 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A77 A78 A79 A80 A81 A82 A83 A84 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 10 10 10 12 12 32 11 11 13 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 11 32 32 32 34 34 35 12 12 12 12 12 23 23 23 23 39 39 39 40 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 16 20 20 20 20 20 20 23 28 28 28 28 28 28 32 33 33 33 33 33 33 38 38 38 38 38 38 38 38 38 38 38 38 38 38 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 27 27 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 12 32 37 32 37 37 13 38 38 12 23 23 28 24 25 26 25 26 26 38 29 30 31 30 31 31 33 34 35 36 35 36 36 23 39 40 41 42 39 40 41 42 40 41 42 42 42 120.7078 119.3739 119.9176 119.7141 121.6795 118.6048 119.8581 115.9516 124.1901 120.1703 120.8588 118.9704 119.7101 119.6155 120.6739 119.8385 120.5993 119.5622 113.5155 110.2305 110.2896 107.5601 107.4633 107.5548 105.0844 109.4396 113.1874 108.442 111.7179 108.8279 119.305 111.3266 115.6832 111.1293 107.4456 104.3351 106.1738 58.8914 119.6671 120.3179 103.2645 109.1593 119.9373 88.826 122.8869 92.6114 119.0456 122.4035 118.5487 117.7764 109.7129 109.3586 111.5712 108.9559 107.763 109.4313 91.4547 105.9726 111.2168 111.2205 109.3561 109.384 109.607 120.7784 105.7806 109.4347 105.4545 112.2357 111.1804 112.3045 57.342 155.0427 85.0742 82.889 98.2756 97.7935 84.0181 84.8123 155.6167 95.0938 93.4809 106.5782 94.3872 92.8353 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A85 A86 40 40 38 38 41 41 12 12 -1 -2 167.9631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.5767 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 21 21 21 22 22 22 10 10 32 32 37 37 10 12 37 11 11 38 38 11 11 11 11 11 13 13 13 13 13 8 12 3 3 3 13 13 13 13 13 11 11 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 16 16 16 23 23 23 23 23 32 32 32 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 32 32 32 13 13 13 13 38 38 38 38 38 38 38 38 38 38 23 23 28 28 28 38 38 38 38 38 33 33 33 3 15 3 15 5 27 5 27 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 27 1 27 8 18 19 8 18 19 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 12 32 37 12 32 37 12 32 37 13 38 13 38 13 38 33 33 33 8 23 8 23 23 39 40 41 42 23 39 40 41 42 38 38 29 30 31 12 39 40 41 42 34 35 36 -0.2105 -179.7525 179.4955 -0.0465 0.0026 -179.9103 -179.7018 0.3853 0.1187 -179.6878 179.6748 -0.1318 0.1793 -179.5475 179.969 0.2422 179.7368 -0.0603 -0.3864 179.3551 179.3455 -0.913 0.2954 -179.7908 -179.4433 0.4705 -98.3277 22.4045 141.022 81.4113 -157.8566 -39.239 -65.3368 178.3955 56.829 172.438 56.1703 -65.3961 56.8944 -59.3734 179.0602 -177.1566 -60.2055 59.7294 -179.1803 0.2688 66.7023 -113.8486 -55.0215 124.4275 57.8529 -61.5948 177.2022 176.2354 56.7877 -64.4152 -64.0567 176.4956 55.2927 120.8166 -2.1996 -123.3452 -80.8581 7.1176 -176.0892 46.7588 134.7345 -48.4723 159.1961 -112.8282 63.965 71.4289 163.7797 -45.4231 46.9276 -174.0834 -81.7326 176.2194 -122.2455 -0.5862 -59.7386 120.7909 177.3919 -2.0785 -89.0961 -83.6484 -175.1394 -0.7161 91.1308 1.1942 6.6419 -84.8491 89.5742 -178.579 -177.4054 2.0462 -179.9313 61.3224 -61.1495 -1.2077 -178.8905 86.7644 -86.0757 -0.6638 -103.9233 17.1888 138.1933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00263 0.00063 0.00207 0.00355 0.00375 0.00445 0.00522 0.00586 0.00724 0.01064 0.01283 0.01522 0.01589 0.01705 0.01802 0.01858 0.01990 0.02157 0.02282 0.02362 0.02412 0.02471 0.02522 0.02894 0.02928 0.03228 0.03324 0.03379 0.03984 0.04198 0.04308 0.04431 0.04736 0.05054 0.05333 0.05543 0.05643 0.05812 0.06166 0.07049 0.07358 0.07985 0.08091 0.08199 0.08333 0.08579 0.08624 0.08669 0.09495 0.09561 0.10198 0.10405 0.10448 0.10947 0.11026 0.11377 0.11386 0.11725 0.11840 0.12289 0.12461 0.12695 0.13222 0.13426 0.14171 0.14621 0.15374 0.16677 0.17853 0.17907 0.18749 0.18860 0.18942 0.18970 0.19586 0.19780 0.20028 0.20592 0.21975 0.22773 0.23617 0.24561 0.27045 0.28049 0.28199 0.29224 0.29857 0.31913 0.32334 0.33501 0.33652 0.33714 0.34324 0.34462 0.34583 0.34869 0.35001 0.35063 0.35213 0.35252 0.35655 0.35813 0.36114 0.36136 0.36322 0.36501 0.36563 0.37105 0.37207 0.37464 0.38088 0.40507 0.43086 0.43420 0.47414 0.48412 0.51294 0.58751 0.61379 0.76987 R23 D61 D62 D50 D48 1 -0.57656 -0.24845 -0.24035 -0.22550 -0.21709 D60 D46 D49 D47 A45 Angle between quadratic step and forces= 71.99 degrees. 1 2 0.00049577 0.00000009 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 2.61811 2.63483 2.04880 2.64258 2.04764 2.63655 2.56173 2.64433 2.04692 2.63138 2.85199 2.04710 2.89683 2.06233 2.06367 2.71313 2.89934 2.87795 2.63214 2.78191 2.06844 2.08684 6.27922 2.34716 2.06633 2.39735 4.23754 2.36882 2.68184 2.06529 2.06137 2.06079 4.30129 2.05608 2.06771 2.06726 2.76647 2.05524 2.05586 2.05062 4.80599 4.90229 4.96379 4.81827 2.10675 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-1.05064 1.04261 -3.12704 0.00489 1.16441 -1.98685 -0.96006 2.17186 1.00971 -1.07504 3.09275 3.07587 0.99111 -1.12428 -1.11801 3.08042 0.96502 2.10831 -0.03884 -2.15322 -1.41123 0.12428 -3.07345 0.81618 2.35169 -0.84603 2.77857 -1.96910 1.11636 1.24678 2.85849 -0.79269 0.81902 -3.03825 -1.42654 3.07535 -2.13371 -0.01032 -1.04289 2.10800 3.09591 -0.03639 -1.55475 -1.45963 -3.05645 -0.01216 1.59084 0.02091 0.11603 -1.48080 1.56349 -3.11669 -3.09615 0.03582 -3.14034 1.07033 -1.06721 -0.02114 -3.12227 1.51428 -1.50234 -0.01156 -1.81433 0.29943 2.41141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001912 0.000496 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.988966e-09 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.385442 0.000000 2.407402 1.398395 0.000000 2.779735 2.417595 1.395202 0.000000 2.411433 2.794660 2.422202 1.399321 0.000000 1.394290 2.415862 2.790645 2.414220 1.392464 0.000000 3.800637 4.303794 3.800385 2.514571 1.509206 2.522070 0.000000 4.548438 5.107032 4.653442 3.443888 2.544359 3.305006 1.532935 0.000000 4.242092 5.104152 5.037792 4.077206 2.920539 3.041090 2.357269 1.435726 0.000000 5.298498 6.163555 6.159549 5.284625 4.235870 4.249604 3.686394 2.441109 1.392870 0.000000 6.157447 7.201866 7.325784 6.436416 5.231483 5.065365 4.544040 3.482696 2.366156 1.472126 0.000000 6.913193 7.511634 7.003858 5.751729 4.943259 5.643508 3.688267 2.419370 2.944988 2.855465 3.322821 0.000000 5.983275 6.570493 6.036681 4.730493 3.874403 4.665695 2.503870 1.534265 2.410178 2.934552 3.532393 1.268622 0.000000 1.084178 2.137390 3.387721 3.863891 3.393770 2.151135 4.671293 5.325884 4.772027 5.691746 6.388701 7.602114 6.728793 0.000000 2.161095 1.083563 2.140214 3.390072 3.878012 3.407113 5.387065 6.156640 6.093917 7.077177 8.108550 8.547325 7.635755 2.486394 0.000000 3.611163 2.335022 1.355610 2.431032 3.689840 4.143930 4.945427 5.748534 6.260883 7.322039 8.561020 7.997168 7.071361 4.471250 2.524623 0.000000 3.862808 3.405478 2.161065 1.083184 2.144689 3.389136 2.694596 3.539209 4.493258 5.654140 6.844689 5.604378 4.605405 4.946953 4.290070 2.719318 0.000000 4.539358 4.789003 4.003682 2.621396 2.146582 3.391017 1.091338 2.133163 3.295896 4.524824 5.395134 3.874896 2.670199 5.492174 5.847137 4.947106 2.370963 0.000000 4.064665 4.800339 4.509462 3.334627 2.147859 2.708176 1.092047 2.132415 2.534058 3.852698 4.368830 3.901689 2.695504 4.778386 5.867054 5.719815 3.616990 1.761396 0.000000 4.889034 5.114306 4.461710 3.385324 3.038714 3.936299 2.551017 1.522947 2.449260 2.988720 4.334872 2.907470 2.486263 5.744285 6.074073 5.316395 3.281026 2.808947 3.466162 0.000000 6.075520 6.784218 6.594764 5.640865 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5.728422 6.005368 5.429578 4.437972 4.056469 4.802467 3.500973 2.174816 2.768944 2.770291 4.101419 2.614422 2.704059 6.495454 6.918002 6.235705 4.328612 3.780080 4.291360 1.090524 2.177216 3.169895 3.860325 1.763772 1.780630 0.000000 2.157599 3.398413 3.873920 3.394418 2.144965 1.083281 2.720226 3.306170 2.677334 3.810905 4.354975 5.415649 4.498377 2.486471 4.307013 5.227046 4.279154 3.729581 2.542379 4.237312 4.726389 3.940084 4.927175 4.929205 3.917502 4.974309 0.000000 4.782421 3.636830 2.375882 2.802834 4.201618 5.016013 5.142607 5.895328 6.689640 7.737592 9.029968 7.928808 7.035160 5.735676 3.941269 1.419167 2.503990 4.855820 6.012950 5.296515 7.893128 7.821124 7.334597 4.884337 4.691505 6.195855 6.076470 0.000000 5.607192 4.346425 3.250527 3.867908 5.261943 5.993500 6.230634 6.955798 7.734136 8.742417 10.059461 8.947254 8.087571 6.483055 4.412153 2.011875 3.583110 5.924058 7.094741 6.275213 8.874849 8.769585 8.388057 5.834026 5.636747 7.118945 7.067866 1.088029 0.000000 5.011002 4.004333 2.700394 2.788564 4.122471 5.066688 4.887700 5.385996 6.254547 7.186069 8.542907 7.256185 6.480043 6.004790 4.436953 2.082118 2.299192 4.584122 5.869952 4.564925 7.215798 7.275667 6.887259 4.089555 3.993806 5.374073 6.081852 1.094186 1.780508 0.000000 5.005176 4.000925 2.699135 2.786990 4.120329 5.061388 4.891086 5.833584 6.743111 7.894149 9.105996 7.820077 6.833855 5.996134 4.431919 2.081976 2.294978 4.437266 5.672493 5.431923 8.059449 8.115984 6.948219 4.914351 5.002772 6.404117 6.075866 1.093945 1.780619 1.788097 0.000000 5.996951 7.157960 7.358923 6.457451 5.130112 4.846576 4.406023 3.709403 2.606769 2.349448 1.242061 3.804968 3.707724 6.163116 8.080661 8.661309 6.925132 5.282536 3.941731 4.881699 3.110306 2.962530 4.260424 5.750199 5.245420 4.883104 3.970817 9.187818 10.244215 8.826657 9.153679 0.000000 7.159211 8.398914 8.689657 7.813501 6.451201 6.063078 5.708606 5.114539 4.065996 3.718391 2.355167 4.895398 4.908113 7.190087 9.285253 10.014403 8.297445 6.540373 5.087846 6.319874 4.371081 4.212285 5.258135 7.156134 6.709048 6.271461 5.089265 10.577183 11.637396 10.255267 10.500922 1.463953 0.000000 6.994293 8.303860 8.765830 8.032439 6.657446 6.046072 6.134469 5.669065 4.471469 4.180067 2.917036 5.785979 5.701235 6.862646 9.110535 10.107369 8.636279 7.053540 5.493359 6.854411 4.984868 4.443306 6.085093 7.750847 7.091630 6.864677 5.010691 10.801824 11.839908 10.550689 10.769864 2.047436 1.087584 0.000000 8.002269 9.202939 9.446184 8.541711 7.220736 6.908545 6.413411 5.609628 4.600284 3.950491 2.481651 4.971995 5.252513 8.052140 10.089212 10.744284 8.967193 7.201499 5.891280 6.674548 4.397049 4.406365 5.681658 7.516390 7.127047 6.450819 5.982947 11.254313 12.309643 10.847857 11.216745 2.094415 1.087914 1.806068 0.000000 7.432888 8.659982 8.879933 7.926911 6.554160 6.261219 5.680246 5.271680 4.431929 4.336727 3.098782 4.993373 4.881995 7.519431 9.584502 10.206197 8.351254 6.408554 4.915215 6.610323 4.936272 4.992029 4.967340 7.332967 7.085826 6.661369 5.290352 10.707720 11.784175 10.434040 10.520388 2.041404 1.085144 1.792538 1.804770 0.000000 7.126568 8.159941 8.301098 7.438309 6.276810 6.097751 5.587312 4.421509 3.379708 2.233370 1.093454 3.823830 4.318085 7.301111 9.029916 9.506475 7.819432 6.395994 5.440112 5.095231 2.491488 2.535301 5.181640 6.030672 5.483088 4.663334 5.389514 9.961074 10.971626 9.416479 10.081682 2.023344 2.555804 3.110964 2.209394 3.428118 0.000000 8.549611 9.145987 8.530759 7.169699 6.391771 7.194959 4.919986 4.158873 4.823613 4.896885 4.915404 2.242409 2.626219 9.263596 10.219813 9.479588 6.851566 4.765437 4.841830 4.824440 4.418361 5.967610 2.276144 4.791228 5.883099 4.689946 6.910594 9.238114 10.249091 8.636531 8.900454 5.018222 5.680932 6.709061 5.700414 5.384698 5.296819 0.000000 9.976992 10.552481 9.880372 8.494917 7.770701 8.610352 6.274018 6.046323 6.787444 7.126344 6.973353 4.673027 4.612021 10.698339 11.631293 10.778229 8.088128 5.878657 5.945339 6.886170 6.829745 8.228371 3.635757 6.653654 7.902668 6.986043 8.315812 10.432015 11.414746 9.992177 9.856000 6.717035 7.076910 8.068957 7.212970 6.426546 7.411866 2.543219 0.000000 8.877017 9.089586 8.144290 6.809229 6.528670 7.675325 5.235589 4.601135 5.765319 6.015057 6.592420 3.280116 3.466109 9.782761 10.109849 8.774837 6.146518 4.663937 5.609863 4.559116 5.334508 6.941109 3.268009 3.984157 5.602223 4.474545 7.756763 8.175301 9.051978 7.448215 7.833665 6.919253 7.885370 8.835736 7.965857 7.706947 7.052594 2.594179 3.790683 0.000000 8.423687 9.360316 9.121143 7.879307 6.734607 7.060662 5.391656 4.695746 4.606189 4.476833 3.726163 3.235699 3.500242 8.870361 10.408240 10.295163 7.910212 5.690007 4.885914 5.822947 4.429893 5.494706 3.316522 6.218669 6.683187 5.707467 6.408150 10.398300 11.472670 9.932746 10.108434 3.407949 3.485595 4.549698 3.461611 3.023977 3.976071 2.626724 3.765480 5.185983 0.000000 10.521424 11.127661 10.542198 9.240048 8.498384 9.218188 7.125395 6.026985 6.444970 5.984872 5.823255 3.629786 4.634617 11.174750 12.167911 11.445112 8.915693 7.066732 7.148150 6.331479 5.219730 6.890478 4.717376 6.382099 7.371617 5.777232 8.885542 11.170817 12.132690 10.418688 10.969318 6.249835 6.659235 7.727936 6.249700 6.560128 5.721695 2.549717 4.082814 3.773960 3.750109 0.000000 C14H18Br4O5Sn 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 0 686.4728 AuxInfo=1/1/N:20,33,28,1,6,2,11,10,4,7,5,3,13,8,12,23,32,16,9;39;40;41;42;38/E:(15,16);;;;;/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,15-1,16-1;;;;;/rA:42C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHOHHHHCHHHOCHHHHSn6BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s6;s16;s28;s28;s28;s11;s32;s33;s33;s33;s11;s12s23;s38;s38;s38;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1588012 0.0610801 0.0522478 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. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 620 620 620 620 620 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -11220.5486339057 -11220.5486339 1 1.120316832401e+04 -3.549015402381e+04 8.709149230786e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15435038720 LenX= 15434137121 LenY= 15433694231 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 50. 12797 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15435038720 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 7.02D-14 1.00D-09 XBig12= 1.74D+02 3.94D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 7.02D-14 1.00D-09 XBig12= 1.51D+01 5.67D-01. 126 vectors produced by pass 2 Test12= 7.02D-14 1.00D-09 XBig12= 3.79D-01 8.63D-02. 126 vectors produced by pass 3 Test12= 7.02D-14 1.00D-09 XBig12= 2.09D-02 2.10D-02. 126 vectors produced by pass 4 Test12= 7.02D-14 1.00D-09 XBig12= 1.65D-04 2.51D-03. 126 vectors produced by pass 5 Test12= 7.02D-14 1.00D-09 XBig12= 8.87D-07 1.28D-04. 91 vectors produced by pass 6 Test12= 7.02D-14 1.00D-09 XBig12= 3.23D-09 5.79D-06. 21 vectors produced by pass 7 Test12= 7.02D-14 1.00D-09 XBig12= 1.17D-11 3.91D-07. 3 vectors produced by pass 8 Test12= 7.02D-14 1.00D-09 XBig12= 4.45D-14 2.40D-08. 3 vectors produced by pass 9 Test12= 7.02D-14 1.00D-09 XBig12= 1.91D-15 2.80D-09. 1 vectors produced by pass 10 Test12= 7.02D-14 1.00D-09 XBig12= 3.36D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 875 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.43 Bohr**3. 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2.52385 2.52952 2.54594 2.56192 2.57092 2.57693 2.59800 2.60971 2.63161 2.63924 2.64604 2.65031 2.65162 2.66303 2.67702 2.69453 2.69907 2.71438 2.73320 2.75625 2.77360 2.81468 2.82142 2.83210 2.84393 2.85179 2.85730 2.86311 2.87498 2.88437 2.89873 2.90816 2.91641 2.92501 2.95348 2.95778 2.96581 2.99618 3.01154 3.01819 3.04036 3.07838 3.08041 3.11694 3.12051 3.13146 3.13635 3.18019 3.19697 3.22085 3.25502 3.25616 3.27409 3.29264 3.30347 3.31405 3.31941 3.33206 3.35030 3.37392 3.39677 3.41181 3.44375 3.46224 3.46829 3.55060 3.60862 3.65883 3.68568 3.70068 3.71502 3.78819 3.79948 3.80852 3.81663 3.84377 3.85749 3.85952 3.86821 3.89734 3.99716 4.01068 4.04263 4.05987 4.11114 4.12114 4.14125 4.17442 4.21299 4.23324 4.23382 4.29750 4.30364 4.30415 4.30505 4.30857 4.30917 4.31379 4.31613 4.32421 4.32713 4.33949 4.34637 4.35009 4.35641 4.36710 4.37533 4.38201 4.40222 4.40452 4.42439 4.42998 4.44332 4.87151 4.90780 4.99837 5.02861 5.08135 5.14435 5.16047 5.27506 5.30679 5.38498 5.40421 5.51895 5.72434 5.80564 5.86942 5.89605 6.54695 6.68811 6.70894 6.83242 7.57270 7.57684 7.58146 7.58510 7.59116 7.59310 7.60659 7.62823 7.62854 7.63619 7.63927 7.69833 14.33322 23.61434 23.78840 23.80239 23.83414 23.90631 23.92639 23.96054 23.96658 24.00097 24.01405 24.05328 24.15701 24.18417 24.26641 48.13787 48.24652 48.25758 48.37209 49.90716 49.97208 50.03595 50.04262 50.10026 290.73081 290.73260 290.73894 290.73944 290.74721 290.74971 290.76274 290.78231 290.78695 290.79550 290.80161 290.866871020 .626101020 .763661020 .77965 1020.92129 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 42 C C C C C C C C O C C O C H H O H H H C H H O H H H H C H H H O C H H H H Sn Br Br Br Br -0.151121 -0.155200 0.173825 -0.150100 -0.130114 -0.111514 -0.260196 -0.044035 -0.378730 -0.112980 0.265018 -0.544796 0.540860 0.152381 0.155616 -0.383270 0.177312 0.193981 0.194745 -0.341791 0.230880 0.236823 -0.496127 0.178468 0.178417 0.167664 0.138947 -0.228511 0.165950 0.152605 0.155188 -0.162890 -0.198613 0.218062 0.195575 0.207852 0.246981 1.287710 -0.385056 -0.472660 -0.511183 -0.395973 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 16 20 23 28 32 33 38 39 40 41 42 C C C C C C C C O C C O C O C O C O C Sn Br Br Br Br 0.001260 0.000416 0.173825 0.027211 -0.130114 0.027432 0.128530 -0.044035 -0.378730 0.354723 0.512000 -0.544796 0.540860 -0.383270 0.182759 -0.496127 0.245232 -0.162890 0.422877 1.287710 -0.385056 -0.472660 -0.511183 -0.395973 0.00000 -5.20219049e+00 6.47047232e+00 2.47126057e+00 3.61687927e+02 9.44946863e+00 3.62818598e+02 -1.17491294e+01 -1.55873113e+01 2.72795115e+02 -42.0401 -9.1935 0.0070 0.0071 0.0103 3.4620 8.4225 12.4258 20.3701 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -42.0085 10.2123 20.3448 27.3721 38.2221 52.7574 53.7434 65.3171 70.6005 81.7533 85.5827 90.9868 95.5674 105.4008 108.9350 133.9096 144.7446 159.0965 172.3608 177.1251 190.7679 195.6909 216.2151 221.8776 222.4480 224.3116 232.7541 236.2201 239.4306 258.2473 276.6986 292.1457 306.7923 316.4401 353.5246 390.5261 414.9009 418.9192 440.8525 462.1469 470.0884 542.4581 565.4327 596.7431 610.7077 671.6647 703.8745 726.5255 755.3654 783.1463 806.3374 819.3901 879.2715 892.3509 906.4986 919.3765 947.4870 975.0884 981.2848 990.0177 1004.4617 1012.2939 1013.7674 1091.7262 1093.1237 1110.5741 1121.7296 1171.0659 1173.2563 1183.0856 1184.3205 1194.5246 1208.3703 1210.9489 1225.7091 1241.7820 1270.5597 1298.5503 1311.2913 1334.5022 1356.0064 1372.9359 1380.2964 1413.7507 1425.5071 1442.6068 1462.8441 1470.5950 1474.1316 1475.4929 1479.3939 1483.2492 1496.9757 1499.4412 1503.5558 1509.0725 1524.9448 1539.1570 1611.7334 1664.3233 1670.5086 1721.6999 3000.1335 3048.9170 3074.7954 3094.5878 3101.5081 3115.8425 3117.8895 3146.8278 3152.2995 3161.2819 3167.9186 3175.6628 3205.0617 3219.8514 3223.4428 3225.9078 3226.6026 3239.4202 7.2665 9.9290 4.7440 18.8686 4.7188 7.4671 13.4834 4.9689 8.8649 51.3538 10.1632 10.7452 6.3162 11.8684 5.9130 10.2547 4.5288 3.0290 5.5522 12.8411 3.3892 2.3364 1.7441 14.1186 5.8932 3.2224 2.4033 35.1942 2.3363 2.5878 3.2012 2.7041 1.5672 2.9167 4.4035 2.5130 3.8976 4.4278 4.8010 3.2698 3.6845 4.3406 4.7899 4.5401 5.4953 4.0895 2.7886 2.7643 2.7491 2.0864 5.2839 1.6001 2.8104 1.5954 3.0221 1.4480 2.6264 3.1592 2.2925 2.1777 1.2934 5.9919 4.3331 3.5327 1.8883 1.6235 1.7077 1.1741 2.6338 1.9909 1.2809 1.4613 1.4777 1.4947 1.6862 2.3658 1.8363 1.5143 2.8405 1.3747 2.8454 1.6247 1.3016 1.2890 1.2133 1.4716 1.1123 1.2703 1.6010 1.0449 1.1616 1.1185 1.0641 1.2976 1.0766 1.3764 4.4299 2.5921 12.2375 6.8406 6.1645 5.5398 1.0709 1.0342 1.0364 1.0610 1.0866 1.0270 1.1073 1.1047 1.1020 1.0956 1.1042 1.1018 1.0877 1.0920 1.0912 1.1103 1.0975 1.1117 0.0076 0.0006 0.0012 0.0083 0.0041 0.0122 0.0229 0.0125 0.0260 0.2022 0.0439 0.0524 0.0340 0.0777 0.0413 0.1083 0.0559 0.0452 0.0972 0.2374 0.0727 0.0527 0.0480 0.4095 0.1718 0.0955 0.0767 1.1571 0.0789 0.1017 0.1444 0.1360 0.0869 0.1721 0.3243 0.2258 0.3953 0.4578 0.5498 0.4115 0.4797 0.7526 0.9023 0.9525 1.2076 1.0870 0.8140 0.8597 0.9242 0.7539 2.0241 0.6330 1.2802 0.7485 1.4632 0.7211 1.3892 1.7698 1.3006 1.2576 0.7689 3.6176 2.6237 2.4807 1.3294 1.1798 1.2660 0.9487 2.1360 1.6418 1.0585 1.2285 1.2713 1.2914 1.4925 2.1494 1.7466 1.5044 2.8777 1.4424 3.0827 1.8044 1.4611 1.5179 1.4526 1.8044 1.4024 1.6186 2.0498 1.3403 1.4978 1.4498 1.4050 1.7189 1.4339 1.8468 6.0695 3.6180 18.7296 11.1640 10.1355 9.6753 5.6790 5.6646 5.7734 5.9867 6.1583 5.8744 6.3419 6.4453 6.4517 6.4508 6.5291 6.5466 6.5832 6.6705 6.6801 6.8074 6.7321 6.8734 5.8228 4.8230 1.7505 0.0403 8.4488 1.5845 2.4382 1.8240 2.9912 0.2057 11.8538 4.5568 12.4997 3.2502 16.4025 0.2065 8.8685 10.1416 0.6161 3.2822 0.0476 5.1973 50.5332 30.6002 81.3212 34.0904 4.6018 72.0734 14.8112 27.7092 17.0788 25.0945 4.8528 17.0195 36.4728 20.6572 24.2312 38.3864 15.6106 6.3945 1.7298 20.7498 7.5813 15.2047 44.6696 4.6064 10.7128 40.0353 69.6782 36.9662 18.6023 46.2945 32.2407 38.8430 26.8512 2.8450 62.7491 19.7031 11.1144 114.1724 0.2448 1.9891 17.9458 32.2240 42.2450 21.9558 34.7508 14.2111 77.8175 126.8903 1.5762 39.7462 33.0610 47.7864 14.5455 112.3313 24.3445 10.6702 247.6557 9.5449 89.6577 99.9373 84.8846 9.8916 28.7268 33.5245 6.6767 15.9210 59.3191 36.1992 19.0593 11.2868 15.5191 19.9957 82.6904 62.5196 215.3535 108.5494 401.3041 53.4615 173.1620 341.8267 51.3771 43.8720 3.3767 8.2509 34.2130 0.5080 35.7264 4.4539 9.8163 6.3581 9.9514 22.7642 6.2747 7.0992 0.7100 0.1977 5.1410 0.4994 -0.03 -0.01 0.01 -0.01 -0.02 0.00 0.01 -0.01 -0.01 0.01 0.01 -0.03 -0.01 0.02 -0.02 -0.03 0.01 -0.00 -0.01 0.06 -0.03 -0.01 -0.01 -0.01 -0.13 -0.05 0.15 -0.08 -0.07 0.12 0.06 -0.18 0.11 0.00 0.15 -0.06 -0.00 0.08 -0.04 -0.05 -0.01 0.02 -0.01 -0.04 0.01 0.03 -0.03 -0.01 0.03 0.02 -0.04 0.01 0.08 -0.10 -0.02 0.12 0.01 0.07 -0.18 -0.09 -0.23 -0.11 0.21 -0.07 0.08 0.03 -0.01 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