Gaussian 09 GINC-KIMIK6015 EGARCIA opt freq EM64L-G09RevD.01 12-Sep-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FOpt #p opt=(calcfc,maxstep=9) freq=noraman b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=512) 455.5645109999999 1 1 AuxInfo=1/0/N:15,19,4,37,39,3,9,8,14,1,2,12,7,41;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,10.3,11.3,12.3,13.3;;/rA:41nC3C3C3C3HHC3C3CHHC3HCCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HCl/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;;s12s13;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s8s23;s3s4;s37;s1s4;s39;s8;/rC:1.9601,2.9145,-.4124;1.4092,1.7396,.123;2.2413,.7579,.6627;4.1706,2.0987,.0164;1.8327,-.1275,1.1397;5.2483,2.2278,-.0178;-.0827,1.853,.0538;-.928,.7413,-.0856;.8545,3.8856,-.722;.6661,4.0013,-1.8065;1.0267,4.8978,-.343;-.3722,3.2292,-.1664;-2.3053,3.6654,-.7234;-1.6386,3.9689,.104;-1.4996,5.5009,.0444;-1.1174,5.848,-.9202;-2.4854,5.9501,.1959;-.8395,5.8671,.8377;-2.3378,3.5433,1.4317;-2.0555,4.2374,2.2285;-3.4212,3.5881,1.3078;-2.0711,2.5358,1.7536;.1331,-3.5526,.0165;-.9913,-4.577,1.0425;-.6701,-5.6233,1.0191;-.9773,-4.2145,2.0742;-2.0108,-4.4996,.6546;1.8105,-3.8794,.6836;2.0145,-4.955,.6812;2.5543,-3.3649,.0689;1.8751,-3.4993,1.7071;.1156,-4.3456,-1.6383;-.8861,-4.2643,-2.0695;.8252,-3.8353,-2.2955;.3917,-5.4015,-1.5531;-.4236,-1.2712,-.0318;3.6258,.9535,.6093;4.2853,.207,1.0424;3.3345,3.0951,-.4996;3.7495,4.0045,-.925;-2.5997,1.0348,-.5456;/R:/0/N:15,19,24,28,32,4,37,39,3,9,14,1,2,12,7,8,36,41,23/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.2,19.4 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-107802.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p opt=(calcfc,maxstep=9) freq=noraman b3lyp genecp scrf=(solvent=dich 1/8=9,10=4,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=2,72=9,74=-5,124=31,140=1/1,2,3 4//1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/8=9,10=4,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/8=9,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 12 12 12 12 1 1 12 12 12 1 1 12 1 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 35 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 34.9688527 0 0 0 0 1 1 0 0 0 1 1 0 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 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 (Enter /mnt/data/applications/G09/g09/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 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 13 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 2 9 39 3 7 5 37 6 37 39 8 12 36 41 10 11 12 14 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 1.4037 1.5037 1.389 1.3956 1.4978 1.0855 1.3992 1.086 1.4 1.3993 1.4035 1.4234 2.0754 1.7585 1.1068 1.0945 1.4981 1.4914 1.1051 1.5395 1.5598 1.0941 1.0939 1.095 1.0937 1.0914 1.0908 1.8348 1.8345 1.835 2.3489 1.0947 1.0936 1.0935 1.0948 1.0936 1.0936 1.0935 1.0936 1.0948 1.0862 1.0863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 7 36 1 1 1 10 10 11 7 7 9 12 12 12 13 13 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 9 39 39 3 7 7 5 37 37 37 39 39 8 12 12 36 41 41 10 11 12 11 12 12 9 14 14 13 15 19 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 109.2988 121.4083 129.0951 120.1523 108.0533 131.6866 121.2832 118.4828 120.2124 119.7844 119.7806 120.4116 122.9917 106.4352 128.8983 128.2533 117.7957 113.5552 113.2291 114.2198 104.0461 105.6274 105.6579 113.9308 108.3269 128.6234 123.042 103.9059 114.1974 113.5573 107.389 106.9762 110.1784 112.417 108.7783 111.0492 107.8574 108.7909 107.7935 109.342 109.703 113.1768 108.2362 107.9396 108.3141 104.9241 104.9022 114.1126 105.0538 113.4019 113.5092 109.9864 109.5503 109.4775 109.4667 109.4918 108.8486 110.1548 109.4928 109.4145 109.5291 109.4221 108.8056 109.4069 109.5201 110.1349 108.8256 109.4738 109.4581 121.0319 119.3098 119.6566 118.3876 120.7622 120.8126 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 8 8 36 36 23 23 5 5 -1 -2 180.454 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1251 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 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 2 12 12 2 2 8 8 7 7 7 41 41 41 1 1 10 10 11 11 7 7 7 9 9 9 12 12 12 13 13 13 19 19 19 12 12 12 13 13 13 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 8 8 12 12 12 12 23 23 23 23 23 23 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 12 8 12 4 38 4 38 3 38 3 38 1 40 1 40 36 41 36 41 9 14 9 14 24 28 32 24 28 32 7 14 7 14 7 14 13 15 19 13 15 19 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 -171.1232 5.5289 4.2053 -179.1426 -107.7275 131.3079 6.4857 77.4109 -43.5537 -168.3759 -2.8321 179.381 171.484 -6.303 175.951 -2.3603 0.2149 -178.0964 150.2998 -16.1246 -33.5775 159.9982 -0.6962 178.8311 -179.0262 0.5012 -179.7322 0.7421 2.0359 -177.4898 -178.4962 -0.7104 -0.2643 177.5215 6.9611 -165.3026 170.146 -2.1177 20.2458 -158.7541 -145.1007 35.8994 134.6164 14.4139 -105.4145 -52.9991 -173.2016 66.97 -16.7033 162.3646 102.7924 -78.1396 -141.7106 37.3574 -76.4997 166.8341 39.3546 104.6329 -12.0333 -139.5128 57.3082 176.6897 -64.8405 -57.3259 62.0556 -179.4746 -173.4971 -54.1156 64.3543 96.3198 -145.1265 -24.0366 -149.6497 -31.096 89.9939 -33.2203 85.3335 -153.5766 -55.1601 65.2021 -175.5074 55.2708 175.6329 -65.0766 -179.8847 -59.5225 59.7679 54.8796 175.3878 -65.447 -55.442 65.0662 -175.7686 -179.9482 -59.44 59.7252 65.0323 -175.7662 -55.3408 175.3697 -65.4288 54.9966 -60.192 59.0095 179.4349 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 9.00e-02 1.00e-07 1.00e-06 234 246 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 24 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00224 0.00232 0.00276 0.00328 0.00428 0.00490 0.00655 0.01037 0.01202 0.01563 0.01669 0.01712 0.01895 0.02003 0.02071 0.02452 0.02516 0.02601 0.02775 0.02876 0.03028 0.03363 0.03659 0.03826 0.04075 0.04196 0.04203 0.04314 0.04326 0.04377 0.04546 0.04672 0.04707 0.04821 0.04872 0.05026 0.05072 0.06422 0.07050 0.07865 0.08026 0.08540 0.08712 0.09205 0.09841 0.10994 0.11181 0.11473 0.11489 0.11692 0.11771 0.11882 0.12383 0.12494 0.12587 0.12820 0.12892 0.13154 0.13808 0.14509 0.14784 0.14928 0.15328 0.15485 0.15920 0.16241 0.17377 0.17848 0.18617 0.19101 0.19258 0.19610 0.20647 0.21138 0.21936 0.21988 0.22833 0.23010 0.23683 0.25381 0.28833 0.29550 0.30449 0.30785 0.31358 0.31861 0.32310 0.33933 0.34106 0.34290 0.34322 0.34357 0.34391 0.34446 0.34609 0.34635 0.34652 0.34871 0.35072 0.35073 0.35109 0.35200 0.35625 0.35863 0.36149 0.36275 0.36440 0.36530 0.39388 0.39567 0.41711 0.45613 0.47371 0.50776 0.53666 1.01246 -1.77971862e-09 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 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 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 2.65204 2.83446 2.62724 2.64345 2.81733 2.05096 2.64067 2.05229 2.64644 2.64341 2.66954 2.66503 3.88939 3.28061 2.07774 2.07929 2.83874 2.82162 2.06646 2.90631 2.94209 2.06922 2.06789 2.06914 2.06907 2.06847 2.06504 3.46614 3.46642 3.46622 4.43860 2.06890 2.06655 2.06650 2.06874 2.06689 2.06650 2.06626 2.06637 2.06874 2.05253 2.05289 1.90641 2.11646 2.26027 2.09586 1.89394 2.29132 2.11825 2.07158 2.09321 2.09048 2.09055 2.10201 2.13742 1.89019 2.24002 2.19665 2.06757 2.01683 1.97022 1.98874 1.83029 1.83638 1.91761 1.92164 1.90150 2.28324 2.09822 1.90787 1.98165 1.88208 1.89146 1.86874 1.92879 1.94636 1.90195 1.95328 1.88634 1.89452 1.87906 1.93098 1.89447 1.94936 1.89250 1.89882 1.89661 1.83817 1.83304 1.99396 1.83421 1.96676 1.98267 1.92125 1.91225 1.90936 1.91048 1.91075 1.89958 1.92462 1.90818 1.90977 1.91154 1.91090 1.89861 1.91072 1.91120 1.91961 1.90027 1.91083 1.91106 2.10996 2.08369 2.08945 2.06979 2.10687 2.10650 3.15030 3.18090 -3.09518 -0.01496 0.03609 3.11630 -2.03811 2.15161 0.04913 1.11492 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-0.00004 -0.00005 -0.00013 -0.00012 -0.00013 0.00012 0.00013 0.00011 0.00012 0.00013 0.00011 0.00016 0.00018 0.00015 -0.00003 -0.00003 -0.00001 0.00002 0.00002 0.00004 0.00001 0.00000 0.00002 2.65205 2.83447 2.62724 2.64345 2.81734 2.05095 2.64067 2.05229 2.64644 2.64341 2.66953 2.66503 3.88939 3.28061 2.07774 2.07929 2.83874 2.82160 2.06648 2.90631 2.94209 2.06922 2.06789 2.06913 2.06906 2.06847 2.06504 3.46614 3.46642 3.46623 4.43860 2.06890 2.06654 2.06651 2.06874 2.06690 2.06650 2.06626 2.06637 2.06874 2.05253 2.05289 1.90641 2.11646 2.26026 2.09586 1.89394 2.29133 2.11826 2.07158 2.09320 2.09048 2.09056 2.10201 2.13742 1.89019 2.24003 2.19666 2.06757 2.01682 1.97023 1.98874 1.83029 1.83638 1.91762 1.92163 1.90151 2.28322 2.09823 1.90782 1.98168 1.88209 1.89146 1.86874 1.92880 1.94636 1.90195 1.95327 1.88634 1.89452 1.87906 1.93097 1.89447 1.94935 1.89250 1.89882 1.89661 1.83821 1.83301 1.99398 1.83426 1.96674 1.98262 1.92126 1.91225 1.90934 1.91048 1.91075 1.89958 1.92465 1.90817 1.90974 1.91154 1.91091 1.89861 1.91070 1.91122 1.91960 1.90026 1.91083 1.91107 2.10996 2.08368 2.08945 2.06979 2.10687 2.10650 3.15034 3.18090 -3.09521 -0.01498 0.03607 3.11630 -2.03813 2.15158 0.04912 1.11489 -0.97858 -3.08104 -0.00797 3.13970 3.12100 -0.01451 3.08380 -0.03943 0.01967 -3.10356 2.93941 -0.02798 -0.27286 3.04293 0.01602 -3.14011 -3.10748 0.01958 3.13571 0.00870 0.01179 -3.11522 -3.13972 -0.00421 -0.01579 3.11972 -0.42827 2.78671 2.50194 -0.56626 0.05925 -3.10556 -2.89480 0.22358 2.52197 0.41329 -1.65853 -0.71390 -2.82259 1.38879 -0.06657 3.09536 2.05553 -1.06573 -2.21296 0.94897 -0.47593 -2.59002 1.54991 2.64025 0.52615 -1.61710 1.00798 3.08893 -1.11809 -1.11526 0.96569 3.04185 3.12530 -1.07694 0.99923 1.10458 -3.10407 -1.01340 -3.12735 -1.05281 1.03786 -1.07074 1.00380 3.09447 -0.97153 1.13027 -3.07183 0.96016 3.06196 -1.14014 -3.13911 -1.03731 1.04378 0.96635 3.06899 -1.13651 -0.96445 1.13819 -3.06731 -3.13217 -1.02953 1.04815 1.12552 -3.07555 -0.97470 3.06004 -1.14103 0.95982 -1.06552 1.01660 3.11745 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000458 0.000103 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.144484e-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 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 13 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 2 9 39 3 7 5 37 6 37 39 8 12 36 41 10 11 12 14 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 1.4034 1.4999 1.3903 1.3989 1.4909 1.0853 1.3974 1.086 1.4004 1.3988 1.4127 1.4103 2.0582 1.736 1.0995 1.1003 1.5022 1.4931 1.0935 1.538 1.5569 1.095 1.0943 1.0949 1.0949 1.0946 1.0928 1.8342 1.8344 1.8342 2.3488 1.0948 1.0936 1.0935 1.0947 1.0938 1.0935 1.0934 1.0935 1.0947 1.0862 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 7 36 1 1 1 10 10 11 7 7 9 12 12 12 13 13 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 9 39 39 3 7 7 5 37 37 37 39 39 8 12 12 36 41 41 10 11 12 11 12 12 9 14 14 13 15 19 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 109.2291 121.264 129.5037 120.0841 108.515 131.283 121.3668 118.6926 119.9322 119.7758 119.7799 120.4366 122.4649 108.3002 128.344 125.859 118.4628 115.5561 112.8854 113.9465 104.868 105.2167 109.8709 110.1018 108.9481 130.82 120.2192 109.313 113.5404 107.8352 108.3724 107.0712 110.5113 111.5179 108.9736 111.9145 108.0793 108.5482 107.662 110.6368 108.5449 111.69 108.4322 108.7943 108.6677 105.3192 105.0257 114.2455 105.0924 112.6871 113.5985 110.0793 109.5636 109.3984 109.4625 109.4782 108.8382 110.2724 109.3309 109.4217 109.5232 109.4866 108.7821 109.4764 109.5038 109.9854 108.8776 109.4826 109.4959 120.8918 119.3864 119.7166 118.5902 120.715 120.6938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 8 36 23 5 -1 180.4991 -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 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 2 12 12 2 2 8 8 7 7 7 41 41 41 1 1 10 10 11 11 7 7 7 9 9 9 12 12 12 13 13 13 19 19 19 12 12 12 13 13 13 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 8 8 12 12 12 12 23 23 23 23 23 23 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 12 8 12 4 38 4 38 3 38 3 38 1 40 1 40 36 41 36 41 9 14 9 14 24 28 32 24 28 32 7 14 7 14 7 14 13 15 19 13 15 19 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 -177.3406 -0.8574 2.0679 178.5511 -116.7752 123.2781 2.8147 63.8801 -56.0666 -176.53 -0.4574 179.8915 178.8187 -0.8324 176.6867 -2.2603 1.1261 -177.8209 168.4151 -1.6051 -15.6352 174.3446 0.9181 -179.9149 -178.0444 1.1226 179.6634 0.4991 0.6759 -178.4883 -179.8927 -0.2414 -0.9053 178.746 -24.5415 159.6668 143.3486 -32.443 3.3965 -177.9314 -165.859 12.8132 144.4978 23.6831 -95.0221 -40.9067 -161.7214 79.5734 -3.8152 177.3476 117.7712 -61.066 -126.7952 54.3677 -27.2702 -148.3999 88.8033 151.2764 30.1467 -92.6501 57.7557 176.9849 -64.0593 -63.9001 55.3292 174.285 179.0663 -61.7045 57.2513 63.28 -177.8578 -58.0716 -179.1882 -60.3259 59.4603 -61.3535 57.5088 177.295 -55.6581 64.7654 -175.9967 55.0163 175.4398 -65.3223 -179.8499 -59.4263 59.8116 55.3607 175.8325 -65.1236 -55.2661 65.2057 -175.7504 -179.4697 -58.9979 60.046 64.4889 -176.2141 -55.8458 175.3259 -65.3771 54.9913 -61.0498 58.2472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 12 14 15 19 24 28 32 37 39 5 6 10 11 13 16 17 18 20 21 22 25 26 27 29 30 31 33 34 35 38 40 23 41 6-31G* 36 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 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 15 No pseudopotential on this center. 24 6 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 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 17 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 41 41 41 1.00e+00 60 F Grimme-D3 -0.0468461902 PCM (using non-symmetric T matrix) UFF 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 0 455.5645109999999 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3.913448 4.795598 2.956076 3.219489 2.626008 2.544866 2.146642 1.539497 0.000000 4.281850 4.934647 6.300497 6.549580 6.975193 7.378491 4.240192 5.177915 2.789035 2.716048 2.415189 2.825203 2.492714 2.202640 1.094062 0.000000 5.417297 5.735970 7.037002 7.692029 7.514959 8.585499 4.751797 5.443953 4.032318 4.211841 3.705736 3.464164 2.469366 2.156560 1.093858 1.768463 0.000000 4.256554 4.754307 5.968801 6.322690 6.570195 7.144063 4.159330 5.209008 3.037893 3.569314 2.411733 2.860957 3.071326 2.186317 1.094990 1.779819 1.768494 0.000000 4.718925 4.359631 5.414713 6.815403 5.563633 7.834609 3.137147 3.484425 3.866094 4.440680 4.037896 2.552761 2.158865 1.559805 2.541591 3.511787 2.709577 2.828027 0.000000 4.984843 4.761894 5.746420 6.944863 5.946084 7.901206 3.782365 4.341475 4.158955 4.872743 4.067996 3.096003 3.017140 2.181565 2.583729 3.658972 2.692498 2.463474 1.093702 0.000000 5.689572 5.306009 6.363274 7.843577 6.437264 8.875147 3.966009 4.032652 4.742394 5.155191 4.921851 3.405719 2.318896 2.184476 2.991294 3.921567 2.773311 3.475607 1.091369 1.770404 0.000000 4.591837 3.924930 4.790422 6.493629 4.765499 7.536955 2.703597 2.812414 4.063168 4.723780 4.423910 2.655838 2.732496 2.227561 3.469852 4.362251 3.775652 3.667803 1.090777 1.766605 1.768902 0.000000 6.733914 5.444991 4.841748 6.945418 3.985180 7.718810 5.410105 4.424294 7.509511 7.789034 8.505165 6.803099 7.654612 7.727893 9.199674 9.529611 9.858578 9.505351 7.645990 8.388503 8.080312 6.704151 0.000000 8.182292 6.819664 6.249390 8.500767 5.270902 9.293135 6.568760 5.437024 8.839438 9.189714 9.785916 7.923491 8.531246 8.621632 10.140013 10.608922 10.666299 10.447206 8.240412 8.957243 8.523171 7.229400 1.834757 0.000000 9.047671 7.703170 7.022972 9.168769 6.040021 9.886446 7.561226 6.464905 9.786417 10.119359 10.743729 8.936478 9.591125 9.684301 11.197624 11.642664 11.743817 11.493055 9.326224 10.030681 9.617822 8.311063 2.436765 1.094733 0.000000 8.101460 6.704783 6.089021 8.401893 5.047064 9.199878 6.457342 5.406213 8.762718 9.233604 9.638101 7.797116 8.466564 8.443169 9.938946 10.499525 10.446148 10.158057 7.902370 8.521751 8.212249 6.845881 2.430065 1.093612 1.786726 0.000000 8.477865 7.134860 6.761709 9.063850 5.841429 9.919861 6.665879 5.402513 8.967444 9.245918 9.926323 7.943096 8.285651 8.494499 10.032139 10.504777 10.470522 10.434199 8.086940 8.877649 8.235691 7.120967 2.429008 1.093515 1.786925 1.778894 0.000000 6.883341 5.661155 4.657255 6.461642 3.779541 7.043325 6.069699 5.426014 7.948856 8.343564 8.871720 7.484549 8.708777 8.592318 9.967736 10.284309 10.738335 10.101485 8.536090 9.122168 9.139159 7.574064 1.834510 2.909546 3.050709 3.133329 3.871361 0.000000 7.945328 6.745102 5.717410 7.405801 4.852627 7.908185 7.151311 6.457108 9.026118 9.392662 9.955053 8.567150 9.743960 9.659961 11.049051 11.361287 11.807068 11.193210 9.577466 10.171466 10.145199 8.599699 2.438873 3.050921 2.787019 3.382241 4.051024 1.094817 0.000000 6.325728 5.231629 4.176985 5.697841 3.485338 6.208290 5.846375 5.386159 7.488894 7.832116 8.412770 7.218110 8.582979 8.447831 9.748693 9.966773 10.591678 9.865997 8.573998 9.149199 9.251275 7.684446 2.429054 3.871530 4.049703 4.149172 4.740334 1.093604 1.787476 0.000000 6.755422 5.492947 4.398643 6.282142 3.419423 6.866834 5.934071 5.390098 7.840795 8.370481 8.685257 7.337051 8.643780 8.407712 9.754831 10.160177 10.516108 9.790486 8.211128 8.693496 8.856723 7.210881 2.428022 3.133551 3.385614 2.963497 4.148234 1.093649 1.786334 1.778519 0.000000 7.590349 6.465685 5.988156 7.791624 5.334545 8.495898 6.428433 5.419962 8.314859 8.366662 9.378032 7.731830 8.418575 8.674255 10.118978 10.292942 10.776380 10.551805 8.813527 9.660815 9.172317 7.977451 1.834993 2.909500 3.051421 3.872183 3.130861 2.912260 3.058978 3.134280 3.873399 0.000000 7.898185 6.791336 6.516688 8.390941 5.899441 9.164458 6.524970 5.384575 8.441863 8.414138 9.517510 7.748424 8.167339 8.548421 10.010227 10.180016 10.584145 10.540324 8.678982 9.597801 8.915908 7.890631 2.428283 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8.250550 8.760339 7.708974 9.070247 5.771242 2.429554 3.410008 0.000000 2.157742 3.420464 3.912816 2.165236 4.997429 2.492771 4.504719 5.834388 2.907925 3.081631 3.023036 4.282727 6.333748 5.502099 5.650305 5.578365 6.717204 5.164194 6.088717 5.592578 7.067059 6.372098 8.340153 9.854008 10.605413 9.718127 10.320023 8.012733 8.987341 7.282770 7.803030 9.180230 9.678910 8.572307 10.000208 6.781692 3.417073 4.310429 1.086343 0.000000 5.040801 4.093306 4.831206 6.867346 4.587879 7.950065 2.710528 1.736023 4.692549 5.270946 5.240298 3.225870 2.504574 3.175983 4.585970 4.879239 4.907420 5.369907 3.498943 4.427231 3.959237 2.921623 5.397566 6.053592 7.120940 6.041048 5.720701 6.694090 7.654823 6.783097 6.687447 6.233804 5.924573 6.320990 7.270805 3.214443 6.207153 6.923093 6.376983 7.179474 0.000000 0.3547726 0.1540089 0.1175982 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 356 357 357 357 357 MxSgAt= 41 MxSgA2= 41. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 355 355 355 355 355 MxSgAt= 41 MxSgA2= 41. 1 Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502926094 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1704020962. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57970 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 2.15D-14 1.00D-09 XBig12= 2.94D-01 2.70D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.15D-14 1.00D-09 XBig12= 3.69D-02 5.06D-02. 120 vectors produced by pass 2 Test12= 2.15D-14 1.00D-09 XBig12= 2.77D-04 3.01D-03. 120 vectors produced by pass 3 Test12= 2.15D-14 1.00D-09 XBig12= 1.03D-06 1.26D-04. 120 vectors produced by pass 4 Test12= 2.15D-14 1.00D-09 XBig12= 1.72D-09 4.07D-06. 84 vectors produced by pass 5 Test12= 2.15D-14 1.00D-09 XBig12= 1.90D-12 1.01D-07. 14 vectors produced by pass 6 Test12= 2.15D-14 1.00D-09 XBig12= 1.97D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 698 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 414.055 15.365 449.246 10.588 -38.541 254.886 3.42892360e-01 -5.62258781e-02 -1.24969811e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 6 6 6 6 1 1 6 6 6 1 1 6 1 6 6 1 1 1 6 1 1 1 15 6 1 1 1 6 1 1 1 6 1 1 1 79 6 1 6 1 17 0.000069073 0.000483389 0.001294367 -0.000060600 -0.000201438 -0.000333415 0.000012022 -0.000837740 -0.001352447 0.000130126 -0.000531240 -0.000214709 0.000005890 -0.000108460 -0.000213486 0.000009115 -0.000054254 -0.000035868 0.000062654 -0.000392607 -0.000828577 0.000098817 -0.000382270 -0.000049472 0.000363644 0.001586516 0.003771368 0.000188870 0.000565022 0.000583680 -0.000029025 -0.000204989 0.000676021 -0.001346180 -0.000288918 -0.001197679 0.000067811 -0.000179029 -0.000061376 -0.001556864 -0.000471972 -0.002060658 -0.000337227 -0.000879835 -0.001998814 -0.000142989 -0.000012172 -0.000176047 -0.000020323 0.000070185 0.000056257 0.000324537 -0.000081354 -0.000035419 0.001453040 0.000689184 -0.000866607 0.001020255 0.000151621 0.000361561 -0.000710988 0.000707539 0.000410326 -0.000341069 0.000068922 -0.000220094 -0.000004945 0.000166260 0.000009282 -0.000081562 0.000190052 0.000023296 -0.000013847 0.000008092 0.000008668 -0.000000451 0.000024097 -0.000001493 -0.000005075 0.000015398 -0.000001130 0.000003271 0.000192862 0.000074664 0.000013317 0.000018039 0.000015618 -0.000002928 0.000018796 0.000005039 -0.000006605 0.000019210 0.000002271 -0.000019786 0.000186050 -0.000026481 0.000002576 0.000021966 -0.000000321 -0.000006250 0.000016136 0.000000592 -0.000000400 0.000013322 -0.000010248 0.000028695 0.003143834 -0.000372037 0.000009090 -0.000796703 -0.000803134 -0.000006421 -0.000093227 -0.000104157 0.000165284 -0.000034917 0.000757044 0.000016167 0.000022194 0.000108104 0.000649280 -0.002827559 0.002805512 0.003771368 0.000773816 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1560.18680050647 -1560.18680616863 -0.000005662162 -1560.18680622605 -0.000000057419 -1560.18680622574 0.000000000312 -1560.18680623163 -0.000000005894 -1560.18680623172 -0.000000000082 -1560.18680623176 -0.000000000043 -1560.18680623 7 1.464224275117e+03 -7.324729550455e+03 2.443093904259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1704427199. IVT= 418981 IEndB= 418981 NGot= 5502926848 MDV= 3822218433 LenX= 3822218433 LenY= 3822087671 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57970 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT34330S 2022-09-12T15:37:21.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 12 14 15 19 23 24 28 32 36 37 39 41 C C C C C C C C C C C P C C C Au C C Cl 0.112139 0.085077 0.002212 0.015475 0.065810 -0.290909 0.037935 0.180988 0.052752 0.047194 0.071351 0.660980 -0.008972 -0.012762 -0.007856 -0.040347 0.004216 -0.033379 0.058097 1.00000 -10.22681 -10.22337 -10.21832 -10.21393 -10.20655 -10.20511 -10.20504 -10.20499 -10.20445 -10.20326 -10.20274 -10.19696 -10.19046 -9.51202 -7.27446 -7.26723 -7.26427 -6.61352 -4.77498 -4.77496 -4.77284 -4.19179 -2.38121 -2.35940 -2.35656 -0.93312 -0.90451 -0.85960 -0.81955 -0.80337 -0.79285 -0.75005 -0.73668 -0.72419 -0.72397 -0.70880 -0.67254 -0.65037 -0.60866 -0.59533 -0.58160 -0.55665 -0.52540 -0.51125 -0.49105 -0.48456 -0.47751 -0.46753 -0.45905 -0.45893 -0.45634 -0.45568 -0.44122 -0.43651 -0.43284 -0.43224 -0.42787 -0.42413 -0.41814 -0.41009 -0.40552 -0.38444 -0.38148 -0.37832 -0.37718 -0.37536 -0.37102 -0.36529 -0.35888 -0.35503 -0.34680 -0.34138 -0.33049 -0.32975 -0.32370 -0.29797 -0.28014 -0.26703 -0.25372 -0.15076 -0.05459 -0.03489 -0.02253 -0.01809 -0.01578 0.00346 0.01561 0.02399 0.04674 0.04916 0.05865 0.07699 0.08598 0.08776 0.09334 0.09721 0.10629 0.10731 0.11420 0.12028 0.12150 0.12557 0.12988 0.13455 0.14054 0.14616 0.15053 0.15395 0.15952 0.16074 0.16333 0.16775 0.17610 0.17834 0.18011 0.18690 0.19133 0.19565 0.19813 0.20263 0.21106 0.22089 0.23060 0.23612 0.23873 0.24579 0.24954 0.25684 0.27709 0.28995 0.31037 0.32203 0.34081 0.34509 0.36976 0.38410 0.38818 0.39034 0.40272 0.42608 0.44995 0.45453 0.46592 0.48334 0.49125 0.49748 0.50083 0.51506 0.51849 0.52124 0.53250 0.55554 0.55967 0.56831 0.57209 0.58043 0.59494 0.59970 0.60119 0.60528 0.61033 0.61453 0.61689 0.62472 0.63327 0.63630 0.64636 0.64981 0.66052 0.66176 0.67079 0.67502 0.68394 0.69156 0.69450 0.70615 0.71791 0.72382 0.72601 0.74297 0.74986 0.75713 0.77152 0.77274 0.78509 0.79847 0.80699 0.81182 0.81458 0.81923 0.82696 0.83410 0.84125 0.85432 0.85775 0.86150 0.86314 0.87321 0.87743 0.88223 0.88487 0.89041 0.89482 0.90016 0.90418 0.90655 0.91245 0.91520 0.92445 0.92901 0.93815 0.94319 0.95241 0.95958 0.96346 0.98423 0.99329 1.00256 1.00568 1.00790 1.01425 1.02210 1.02839 1.04036 1.06283 1.07542 1.09620 1.10684 1.12825 1.14983 1.16224 1.18632 1.18933 1.21067 1.21620 1.23840 1.26836 1.27767 1.29151 1.31694 1.32348 1.33821 1.36211 1.37483 1.38182 1.40478 1.41721 1.44163 1.44613 1.46760 1.47796 1.48743 1.52621 1.58510 1.59981 1.61873 1.64291 1.67274 1.67750 1.69386 1.69843 1.73451 1.74452 1.76540 1.77426 1.78041 1.79409 1.79606 1.80894 1.81411 1.83317 1.86510 1.86888 1.87404 1.90453 1.91551 1.94239 1.94952 1.96062 1.98945 2.01180 2.02578 2.03926 2.05066 2.07525 2.07893 2.09716 2.10752 2.15025 2.15702 2.16921 2.19882 2.20555 2.20648 2.21381 2.21588 2.22954 2.23080 2.23860 2.23957 2.24007 2.24685 2.25428 2.25888 2.26603 2.27183 2.30638 2.33733 2.37737 2.40019 2.41663 2.43714 2.46745 2.49895 2.53115 2.58337 2.60434 2.64052 2.65796 2.66503 2.68785 2.71086 2.73060 2.75685 2.79649 2.84767 2.89011 2.96207 3.07130 3.18427 3.41966 43.61902 43.68207 43.88194 87.87537 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H Cl 0.104993 0.092964 -0.193259 -0.139981 0.192267 0.155329 0.093102 -0.310785 -0.441912 0.230974 0.227725 0.176794 0.185712 -0.171804 -0.467032 0.169429 0.172246 0.167279 -0.456489 0.169010 0.179525 0.178288 0.657189 -0.656268 0.208435 0.219564 0.220450 -0.658596 0.208580 0.221127 0.218875 -0.654904 0.219863 0.220125 0.208301 -0.015611 -0.151692 0.155531 -0.189928 0.155994 0.098593 1.00000 2.41642709e-01 -5.25940378e-01 -2.06660115e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6142 -1.3368 -0.5253 1.5621 -123.6522 -59.5424 -139.0947 -6.0705 0.3445 -0.0204 -16.2224 47.8874 -31.6650 -6.0705 0.3445 -0.0204 -28.8173 -189.5907 -134.8611 -22.7143 -25.5697 -33.9277 -28.8925 -68.5305 -58.8962 -8.7272 -2883.0696 -6173.1514 -808.3258 106.3766 15.0530 10.8225 -154.6909 -20.8103 -174.5449 -1614.9570 -686.3124 -1367.2635 -65.3055 -31.0889 -1.8535 0 -1560.1868062 4.638E-9 1.844E-6 -12.0609776,35.6031013,-23.5421237,-4.513287,0.2560917,-0.0151639 C01 [X(C16H22Au1Cl1P1)] -0.0450097 -1.3409049 -0.7583326 -0.000000511 -0.000000445 0.000002062 -0.000000091 0.000000028 0.000001040 -0.000000543 0.000000419 0.000001056 -0.000000596 0.000000919 0.000001886 0.000002534 -0.000000773 -0.000000878 -0.000000502 0.000001084 0.000002534 -0.000001786 -0.000002262 0.000001984 -0.000002441 0.000002323 -0.000003873 -0.000000750 0.000000640 -0.000002149 -0.000000031 0.000000990 0.000001666 -0.000001303 -0.000000383 0.000002105 -0.000003244 0.000001622 0.000004301 0.000000226 -0.000004188 0.000000228 0.000005718 0.000002807 -0.000004749 -0.000001099 -0.000000387 -0.000000678 0.000000539 0.000000204 -0.000000304 -0.000000397 -0.000000419 0.000000255 -0.000001293 -0.000000516 0.000001119 -0.000001596 -0.000001663 0.000002076 -0.000003364 0.000000206 0.000001457 -0.000001358 -0.000000928 0.000000551 -0.000000917 -0.000003346 -0.000000014 0.000006093 -0.000000715 0.000003255 0.000000164 -0.000000794 -0.000002524 -0.000000307 -0.000001771 -0.000001870 -0.000000073 -0.000001548 -0.000003601 -0.000000488 -0.000000474 -0.000002210 0.000002044 -0.000000049 -0.000001043 0.000003339 0.000001357 -0.000002425 0.000002270 0.000001949 -0.000000971 -0.000000168 0.000001106 0.000002436 0.000001466 -0.000000082 -0.000003435 -0.000000534 0.000000736 -0.000002269 0.000000194 0.000000464 -0.000001698 0.000001784 0.000001665 -0.000000776 0.000000313 -0.000000888 -0.000002539 -0.000000428 0.000000723 0.000001613 -0.000000377 0.000000512 0.000001417 -0.000000778 0.000000781 0.000001488 -0.000000530 0.000000749 0.000002584 -0.000001180 0.000000346 0.000000896 455.5645109999999 AuxInfo=1/0/N:15,19,4,37,39,3,9,8,14,1,2,12,7,41;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,10.3,11.3,12.3,13.3;;/rA:41nC3C3C3C3HHC3C3CHHC3HCCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HCl/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;;s12s13;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s8s23;s3s4;s37;s1s4;s39;s8;/rC:1.9658,2.883,.1508;1.4167,1.6777,.6147;2.2548,.6554,1.0722;4.1798,2.0387,.5203;1.8514,-.2638,1.4846;5.2575,2.1681,.4859;-.0695,1.7934,.5884;-.9201,.6795,.7652;.8558,3.823,-.2154;.8487,4.0804,-1.2843;.8942,4.787,.3136;-.4049,3.0881,.1412;-2.4928,2.9845,-.2269;-1.7335,3.7471,-.0324;-1.767,4.7688,-1.1815;-1.4907,4.3088,-2.136;-2.7829,5.1642,-1.2765;-1.0972,5.6148,-.9957;-2.1068,4.4302,1.316;-1.3877,5.2186,1.5612;-3.0972,4.8847,1.2135;-2.1353,3.7114,2.1386;.1363,-3.5016,-.1383;-.5722,-4.7497,1.0039;-.2638,-5.7553,.7;-.224,-4.5539,2.0219;-1.6634,-4.6815,.9848;1.9471,-3.7936,-.1124;2.1672,-4.8346,-.3701;2.4315,-3.1284,-.8329;2.3365,-3.5749,.8858;-.4078,-4.024,-1.8102;-1.4972,-3.9575,-1.8765;.0334,-3.3626,-2.561;-.0927,-5.0549,-2.0012;-.4311,-1.2832,.3848;3.6381,.8441,1.0109;4.2994,.0571,1.3618;3.3417,3.0744,.094;3.7572,4.0104,-.2683;-2.5634,.9618,1.2483;/R:/0/N:15,19,24,28,32,4,37,39,3,9,14,1,2,12,7,8,36,41,23/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.2,19.4 Gaussian 09 GINC-KIMIK6015 EGARCIA opt freq EM64L-G09RevD.01 RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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 0 455.5645109999999 AuxInfo=1/0/N:15,19,4,37,39,3,9,8,14,1,2,12,7,41;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,10.3,11.3,12.3,13.3;;/rA:41nC3C3C3C3HHC3C3CHHC3HCCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HCl/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;;s12s13;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s8s23;s3s4;s37;s1s4;s39;s8;/rC:1.9658,2.883,.1508;1.4167,1.6777,.6147;2.2548,.6554,1.0722;4.1798,2.0387,.5203;1.8514,-.2638,1.4846;5.2575,2.1681,.4859;-.0695,1.7934,.5884;-.9201,.6795,.7652;.8558,3.823,-.2154;.8487,4.0804,-1.2843;.8942,4.787,.3136;-.4049,3.0881,.1412;-2.4928,2.9845,-.2269;-1.7335,3.7471,-.0324;-1.767,4.7688,-1.1815;-1.4907,4.3088,-2.136;-2.7829,5.1642,-1.2765;-1.0972,5.6148,-.9957;-2.1068,4.4302,1.316;-1.3877,5.2186,1.5612;-3.0972,4.8847,1.2135;-2.1353,3.7114,2.1386;.1363,-3.5016,-.1383;-.5722,-4.7497,1.0039;-.2638,-5.7553,.7;-.224,-4.5539,2.0219;-1.6634,-4.6815,.9848;1.9471,-3.7936,-.1124;2.1672,-4.8346,-.3701;2.4315,-3.1284,-.8329;2.3365,-3.5749,.8858;-.4078,-4.024,-1.8102;-1.4972,-3.9575,-1.8765;.0334,-3.3626,-2.561;-.0927,-5.0549,-2.0012;-.4311,-1.2832,.3848;3.6381,.8441,1.0109;4.2994,.0571,1.3618;3.3417,3.0744,.094;3.7572,4.0104,-.2683;-2.5634,.9618,1.2483;/R:/0/N:15,19,24,28,32,4,37,39,3,9,14,1,2,12,7,8,36,41,23/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.2,19.4 opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 12 12 12 12 1 1 12 12 12 1 1 12 1 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 35 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 34.9688527 0 0 0 0 1 1 0 0 0 1 1 0 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 3 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -14.2400000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-107803.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 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 13 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 2 9 39 3 7 5 37 6 37 39 8 12 36 41 10 11 12 14 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 1.4034 1.4999 1.3903 1.3989 1.4909 1.0853 1.3974 1.086 1.4004 1.3988 1.4127 1.4103 2.0582 1.736 1.0995 1.1003 1.5022 1.4931 1.0935 1.538 1.5569 1.095 1.0943 1.0949 1.0949 1.0946 1.0928 1.8342 1.8344 1.8342 2.3488 1.0948 1.0936 1.0935 1.0947 1.0938 1.0935 1.0934 1.0935 1.0947 1.0862 1.0863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 7 36 1 1 1 10 10 11 7 7 9 12 12 12 13 13 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 9 39 39 3 7 7 5 37 37 37 39 39 8 12 12 36 41 41 10 11 12 11 12 12 9 14 14 13 15 19 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 109.2291 121.264 129.5037 120.0841 108.515 131.283 121.3668 118.6926 119.9322 119.7758 119.7799 120.4366 122.4649 108.3002 128.344 125.859 118.4628 115.5561 112.8854 113.9465 104.868 105.2167 109.8709 110.1018 108.9481 130.82 120.2192 109.313 113.5404 107.8352 108.3724 107.0712 110.5113 111.5179 108.9736 111.9145 108.0793 108.5482 107.662 110.6368 108.5449 111.69 108.4322 108.7943 108.6677 105.3192 105.0257 114.2455 105.0924 112.6871 113.5985 110.0793 109.5636 109.3984 109.4625 109.4782 108.8382 110.2724 109.3309 109.4217 109.5232 109.4866 108.7821 109.4764 109.5038 109.9854 108.8776 109.4826 109.4959 120.8918 119.3864 119.7166 118.5902 120.715 120.6938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 8 8 36 36 23 23 5 5 -1 -2 180.4991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.2523 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 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 2 12 12 2 2 8 8 7 7 7 41 41 41 1 1 10 10 11 11 7 7 7 9 9 9 12 12 12 13 13 13 19 19 19 12 12 12 13 13 13 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 8 8 12 12 12 12 23 23 23 23 23 23 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 12 8 12 4 38 4 38 3 38 3 38 1 40 1 40 36 41 36 41 9 14 9 14 24 28 32 24 28 32 7 14 7 14 7 14 13 15 19 13 15 19 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 -177.3406 -0.8574 2.0679 178.5511 -116.7752 123.2781 2.8147 63.8801 -56.0666 -176.53 -0.4574 179.8915 178.8187 -0.8324 176.6867 -2.2603 1.1261 -177.8209 168.4151 -1.6051 -15.6352 174.3446 0.9181 -179.9149 -178.0444 1.1226 179.6634 0.4991 0.6759 -178.4883 -179.8927 -0.2414 -0.9053 178.746 -24.5415 159.6668 143.3486 -32.443 3.3965 -177.9314 -165.859 12.8132 144.4978 23.6831 -95.0221 -40.9067 -161.7214 79.5734 -3.8152 177.3476 117.7712 -61.066 -126.7952 54.3677 -27.2702 -148.3999 88.8033 151.2764 30.1467 -92.6501 57.7557 176.9849 -64.0593 -63.9001 55.3292 174.285 179.0663 -61.7045 57.2513 63.28 -177.8578 -58.0716 -179.1882 -60.3259 59.4603 -61.3535 57.5088 177.295 -55.6581 64.7654 -175.9967 55.0163 175.4398 -65.3223 -179.8499 -59.4263 59.8116 55.3607 175.8325 -65.1236 -55.2661 65.2057 -175.7504 -179.4697 -58.9979 60.046 64.4889 -176.2141 -55.8458 175.3259 -65.3771 54.9913 -61.0498 58.2472 178.6156 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 9.00e-02 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum 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. 0.00117 0.00178 0.00207 0.00243 0.00298 0.00378 0.00477 0.00610 0.01071 0.01205 0.01443 0.01628 0.01687 0.01802 0.01939 0.02062 0.02144 0.02312 0.02494 0.02594 0.02819 0.02886 0.03372 0.03572 0.03888 0.03987 0.04102 0.04132 0.04205 0.04245 0.04316 0.04665 0.04679 0.04737 0.04773 0.04839 0.04925 0.04994 0.05500 0.07033 0.07316 0.07519 0.08312 0.08581 0.08995 0.09672 0.11189 0.11432 0.11478 0.11496 0.11633 0.11724 0.11835 0.12169 0.12508 0.12570 0.12745 0.12890 0.12966 0.13198 0.13932 0.14172 0.14587 0.15116 0.15284 0.15312 0.15714 0.16541 0.16911 0.18317 0.19187 0.19263 0.19328 0.20042 0.20957 0.21733 0.21881 0.21952 0.22265 0.23291 0.25021 0.27713 0.28304 0.29937 0.30335 0.31418 0.32745 0.33409 0.33907 0.34032 0.34096 0.34151 0.34254 0.34334 0.34364 0.34372 0.34530 0.34586 0.34612 0.34625 0.34943 0.35100 0.35121 0.35146 0.35172 0.36061 0.36212 0.36365 0.36420 0.38424 0.39936 0.41692 0.45588 0.47208 0.48842 0.51137 0.77936 Angle between quadratic step and forces= 75.51 degrees. 1 2 0.00030707 0.00000004 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.65204 2.83446 2.62724 2.64345 2.81733 2.05096 2.64067 2.05229 2.64644 2.64341 2.66954 2.66503 3.88939 3.28061 2.07774 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-0.00009 -0.00010 -0.00028 -0.00025 -0.00026 0.00030 0.00032 0.00028 0.00030 0.00033 0.00028 0.00036 0.00039 0.00035 -0.00005 -0.00006 -0.00002 0.00004 0.00003 0.00007 0.00004 0.00003 0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00005 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00007 -0.00006 0.00002 0.00009 0.00000 -0.00010 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00006 -0.00001 -0.00005 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00001 -0.00005 -0.00003 -0.00003 -0.00002 -0.00005 -0.00006 -0.00001 -0.00007 -0.00008 -0.00003 0.00001 0.00001 0.00003 0.00002 0.00006 0.00003 0.00004 0.00001 0.00010 0.00006 0.00012 0.00008 -0.00001 0.00000 -0.00003 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00004 0.00007 0.00001 -0.00007 -0.00015 -0.00011 -0.00019 -0.00008 -0.00020 -0.00026 -0.00004 -0.00016 -0.00022 0.00005 0.00012 0.00008 0.00015 0.00008 0.00015 0.00006 0.00008 0.00003 -0.00002 0.00000 -0.00006 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 0.00022 0.00022 0.00021 0.00017 0.00017 0.00016 0.00017 0.00017 0.00017 -0.00022 -0.00019 -0.00020 -0.00011 -0.00009 -0.00010 -0.00028 -0.00025 -0.00026 0.00030 0.00032 0.00028 0.00030 0.00033 0.00028 0.00036 0.00039 0.00035 -0.00005 -0.00006 -0.00002 0.00004 0.00003 0.00007 0.00004 0.00003 0.00007 2.65205 2.83446 2.62724 2.64345 2.81734 2.05095 2.64067 2.05229 2.64644 2.64341 2.66954 2.66503 3.88939 3.28062 2.07774 2.07929 2.83873 2.82161 2.06647 2.90631 2.94210 2.06922 2.06789 2.06913 2.06906 2.06847 2.06504 3.46615 3.46643 3.46624 4.43860 2.06890 2.06654 2.06651 2.06874 2.06690 2.06651 2.06627 2.06637 2.06874 2.05253 2.05289 1.90642 2.11646 2.26025 2.09585 1.89394 2.29134 2.11827 2.07158 2.09319 2.09048 2.09056 2.10201 2.13744 1.89019 2.24002 2.19670 2.06756 2.01679 1.97023 1.98874 1.83029 1.83638 1.91764 1.92160 1.90151 2.28322 2.09823 1.90783 1.98167 1.88210 1.89146 1.86873 1.92881 1.94635 1.90195 1.95327 1.88634 1.89452 1.87906 1.93099 1.89447 1.94935 1.89249 1.89882 1.89661 1.83824 1.83298 1.99398 1.83430 1.96676 1.98257 1.92127 1.91226 1.90933 1.91048 1.91074 1.89958 1.92468 1.90817 1.90972 1.91154 1.91091 1.89860 1.91068 1.91124 1.91961 1.90026 1.91083 1.91108 2.10996 2.08368 2.08945 2.06979 2.10687 2.10650 3.15038 3.18089 -3.09522 -0.01499 0.03606 3.11629 -2.03817 2.15155 0.04911 1.11485 -0.97862 -3.08106 -0.00797 3.13970 3.12100 -0.01451 3.08382 -0.03941 0.01969 -3.10355 2.93950 -0.02795 -0.27277 3.04297 0.01601 -3.14011 -3.10750 0.01957 3.13571 0.00870 0.01178 -3.11523 -3.13972 -0.00421 -0.01578 3.11972 -0.42830 2.78667 2.50198 -0.56623 0.05921 -3.10563 -2.89490 0.22344 2.52188 0.41315 -1.65871 -0.71400 -2.82273 1.38860 -0.06653 3.09542 2.05557 -1.06566 -2.21291 0.94904 -0.47590 -2.58999 1.54994 2.64025 0.52615 -1.61711 1.00801 3.08896 -1.11806 -1.11524 0.96571 3.04188 3.12533 -1.07690 0.99927 1.10466 -3.10399 -1.01333 -3.12726 -1.05272 1.03794 -1.07065 1.00389 3.09455 -0.97164 1.13018 -3.07193 0.96010 3.06191 -1.14019 -3.13925 -1.03744 1.04365 0.96652 3.06918 -1.13634 -0.96427 1.13838 -3.06714 -3.13197 -1.02932 1.04835 1.12550 -3.07558 -0.97471 3.06006 -1.14102 0.95985 -1.06548 1.01663 3.11750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001239 0.000307 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.644788e-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 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 13 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 2 9 39 3 7 5 37 6 37 39 8 12 36 41 10 11 12 14 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 1.4034 1.4999 1.3903 1.3989 1.4909 1.0853 1.3974 1.086 1.4004 1.3988 1.4127 1.4103 2.0582 1.736 1.0995 1.1003 1.5022 1.4931 1.0935 1.538 1.5569 1.095 1.0943 1.0949 1.0949 1.0946 1.0928 1.8342 1.8344 1.8342 2.3488 1.0948 1.0936 1.0935 1.0947 1.0938 1.0935 1.0934 1.0935 1.0947 1.0862 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 7 36 1 1 1 10 10 11 7 7 9 12 12 12 13 13 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 9 39 39 3 7 7 5 37 37 37 39 39 8 12 12 36 41 41 10 11 12 11 12 12 9 14 14 13 15 19 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 109.2291 121.264 129.5037 120.0841 108.515 131.283 121.3668 118.6926 119.9322 119.7758 119.7799 120.4366 122.4649 108.3002 128.344 125.859 118.4628 115.5561 112.8854 113.9465 104.868 105.2167 109.8709 110.1018 108.9481 130.82 120.2192 109.313 113.5404 107.8352 108.3724 107.0712 110.5113 111.5179 108.9736 111.9145 108.0793 108.5482 107.662 110.6368 108.5449 111.69 108.4322 108.7943 108.6677 105.3192 105.0257 114.2455 105.0924 112.6871 113.5985 110.0793 109.5636 109.3984 109.4625 109.4782 108.8382 110.2724 109.3309 109.4217 109.5232 109.4866 108.7821 109.4764 109.5038 109.9854 108.8776 109.4826 109.4959 120.8918 119.3864 119.7166 118.5902 120.715 120.6938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 8 36 23 5 -1 180.4991 -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 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 2 12 12 2 2 8 8 7 7 7 41 41 41 1 1 10 10 11 11 7 7 7 9 9 9 12 12 12 13 13 13 19 19 19 12 12 12 13 13 13 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 8 8 12 12 12 12 23 23 23 23 23 23 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 12 8 12 4 38 4 38 3 38 3 38 1 40 1 40 36 41 36 41 9 14 9 14 24 28 32 24 28 32 7 14 7 14 7 14 13 15 19 13 15 19 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 -177.3406 -0.8574 2.0679 178.5511 -116.7752 123.2781 2.8147 63.8801 -56.0666 -176.53 -0.4574 179.8915 178.8187 -0.8324 176.6867 -2.2603 1.1261 -177.8209 168.4151 -1.6051 -15.6352 174.3446 0.9181 -179.9149 -178.0444 1.1226 179.6634 0.4991 0.6759 -178.4883 -179.8927 -0.2414 -0.9053 178.746 -24.5415 159.6668 143.3486 -32.443 3.3965 -177.9314 -165.859 12.8132 144.4978 23.6831 -95.0221 -40.9067 -161.7214 79.5734 -3.8152 177.3476 117.7712 -61.066 -126.7952 54.3677 -27.2702 -148.3999 88.8033 151.2764 30.1467 -92.6501 57.7557 176.9849 -64.0593 -63.9001 55.3292 174.285 179.0663 -61.7045 57.2513 63.28 -177.8578 -58.0716 -179.1882 -60.3259 59.4603 -61.3535 57.5088 177.295 -55.6581 64.7654 -175.9967 55.0163 175.4398 -65.3223 -179.8499 -59.4263 59.8116 55.3607 175.8325 -65.1236 -55.2661 65.2057 -175.7504 -179.4697 -58.9979 60.046 64.4889 -176.2141 -55.8458 175.3259 -65.3771 54.9913 -61.0498 58.2472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0466161091 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.403401 0.000000 2.427852 1.398854 0.000000 2.398103 2.788180 2.433798 0.000000 3.419741 2.171452 1.085319 3.413632 0.000000 3.385041 3.874162 3.412916 1.086027 4.302724 0.000000 2.349688 1.490866 2.632758 4.256848 2.953842 5.341114 0.000000 3.682547 2.545449 3.189779 5.283519 3.014683 6.360522 1.412660 0.000000 1.499933 2.367676 3.694376 3.843640 4.536869 4.754502 2.370923 3.741215 0.000000 2.177470 3.114816 4.388712 4.303630 5.248328 5.121335 3.095246 4.346888 1.099495 0.000000 2.190940 3.167250 4.415513 4.288487 5.272422 5.091861 3.156816 4.512960 1.100311 1.747754 0.000000 2.379645 2.352002 3.722806 4.718542 4.258128 5.747052 1.410272 2.540937 1.502199 2.142031 2.145564 0.000000 4.475721 4.207135 5.445381 6.780543 5.687977 7.825695 2.820633 2.961591 3.451968 3.672132 3.874567 2.122564 0.000000 3.803342 3.824253 5.165795 6.179894 5.589316 7.185839 2.640322 3.272316 2.596903 2.889012 2.847064 1.493139 1.093525 0.000000 4.389216 4.787159 6.178483 6.761179 6.747434 7.673816 3.855745 4.607489 2.950768 2.706742 3.052442 2.535565 2.149715 1.537954 0.000000 4.382961 4.789825 6.137505 6.660639 6.722199 7.549562 3.971112 4.681323 3.070994 2.500115 3.452083 2.802596 2.530284 2.190815 1.094983 0.000000 5.458169 5.776577 7.157091 7.840674 7.652698 8.759621 4.711967 5.267931 4.020588 3.789909 4.023872 3.460410 2.436497 2.158036 1.094281 1.772042 0.000000 4.261434 4.941077 6.333096 6.552394 7.028868 7.379559 4.262483 5.243048 2.762979 2.494880 2.522952 2.855840 3.075189 2.195719 1.094939 1.777821 1.767313 0.000000 4.509705 4.525763 5.773368 6.772953 6.142405 7.748457 3.410614 3.972287 3.389799 3.952046 3.183971 2.465227 2.149245 1.556885 2.543061 3.508580 2.777876 2.786811 0.000000 4.323238 4.615006 5.859160 6.495535 6.368246 7.390571 3.796799 4.632011 3.183936 3.793923 2.636219 2.742441 3.067474 2.196424 2.805047 3.808847 3.162566 2.603657 1.094902 0.000000 5.547135 5.569459 6.822873 7.844428 7.146333 8.815380 4.371973 4.756572 4.335383 4.738800 4.092728 3.409676 2.459834 2.169335 2.741994 3.759156 2.525193 3.068111 1.094587 1.776175 0.000000 4.632084 4.367385 5.454252 6.730237 5.667729 7.730835 3.216960 3.543292 3.807899 4.555909 3.696589 2.715119 2.500310 2.208076 3.503735 4.363951 3.767292 3.811055 1.092771 1.778736 1.777072 0.000000 6.647826 5.388078 4.820166 6.890416 4.007291 7.665605 5.348644 4.406141 7.360225 7.701173 8.335432 6.617861 6.999317 7.486754 8.550443 8.224433 9.214855 9.239378 8.370158 9.014036 9.089233 7.897549 0.000000 8.088678 6.739285 6.100132 8.300400 5.121277 9.061409 6.575536 5.445551 8.775876 9.231769 9.673403 7.886942 8.063620 8.638167 9.838913 9.631169 10.410194 10.568672 9.312461 10.017086 9.962022 8.678708 1.834202 0.000000 8.938237 7.621019 6.897739 8.973477 5.936786 9.659737 7.552014 6.468462 9.686781 10.095333 10.612689 8.862166 9.067057 9.643191 10.796033 10.527773 11.379203 11.525987 10.369119 11.064807 11.022761 9.756465 2.437574 1.094814 0.000000 7.975146 6.595765 5.846629 8.069040 4.795845 8.808558 6.508995 5.426971 8.737436 9.307671 9.561392 7.872127 8.187339 8.683606 9.977678 9.871189 10.576770 10.642872 9.206318 9.852288 9.899326 8.484153 2.429714 1.093570 1.786712 0.000000 8.431384 7.075527 6.621400 8.917364 5.667404 9.750132 6.680008 5.416744 8.950570 9.393120 9.830766 7.915986 7.805399 8.490039 9.695906 9.518135 10.163844 10.500321 9.128454 9.920686 9.675797 8.484934 2.427452 1.093547 1.786866 1.778770 0.000000 6.681820 5.544846 4.614299 6.277006 3.875432 6.845346 5.981054 5.385148 7.695060 8.036205 8.655472 7.277044 8.103671 8.391432 9.394269 9.031270 10.196606 9.928102 9.279277 9.754071 10.125084 8.835010 1.834351 2.916668 3.065327 3.137944 3.876598 0.000000 7.737731 6.628930 5.676956 7.216988 4.942825 7.701962 7.060588 6.420684 8.757647 9.058203 9.729465 8.345464 9.103535 9.432639 10.409616 10.005019 11.193746 10.965280 10.341423 10.836663 11.166326 9.891292 2.440255 3.065839 2.811184 3.393869 4.066053 1.094732 0.000000 6.109089 5.120910 4.239986 5.620153 3.730008 6.146403 5.700804 5.318535 7.154379 7.394309 8.144379 6.902131 7.872959 8.078390 8.950634 8.508477 9.805787 9.429843 9.074414 9.486290 9.948080 8.744526 2.426813 3.876129 4.063854 4.151291 4.741754 1.093754 1.787464 0.000000 6.510110 5.339374 4.235177 5.919745 3.399535 6.455552 5.890305 5.359034 7.624500 8.094842 8.504615 7.243323 8.221059 8.427291 9.525152 9.269939 10.356387 9.989039 9.165594 9.573431 10.059694 8.640310 2.427902 3.139155 3.398550 2.967306 4.151328 1.093544 1.786890 1.778295 0.000000 7.562159 6.458983 6.106944 7.951933 5.486251 8.701146 6.301650 5.386892 8.106482 8.218097 9.156391 7.375021 7.481582 8.081375 8.919401 8.409231 9.505212 9.697715 9.172397 9.886984 9.784776 8.855132 1.834245 2.910876 3.052758 3.872987 3.133852 2.912293 3.059632 3.133503 3.873174 0.000000 7.930544 6.815509 6.637039 8.597994 6.012692 9.419583 6.417686 5.367771 8.296400 8.394107 9.326306 7.409745 7.204416 7.925695 8.757999 8.270354 9.231319 9.621006 8.995293 9.799443 9.502223 8.679768 2.428460 3.127282 3.375120 4.144169 2.956101 3.873236 4.057803 4.148575 4.740607 1.093417 0.000000 7.077807 6.115805 5.854825 7.473998 5.410586 8.195340 6.042683 5.320838 7.603303 7.595594 8.684461 7.007562 7.219106 7.750066 8.441763 7.832897 9.071236 9.182707 8.963147 9.625403 9.595083 8.765248 2.428875 3.872890 4.055522 4.742187 4.146197 3.137514 3.394062 2.965162 4.150890 1.093477 1.779026 0.000000 8.478102 7.378931 6.896647 8.656235 6.235735 9.326394 7.321617 6.420340 9.105200 9.211616 10.158472 8.425926 8.575598 9.167522 9.998964 9.468469 10.592063 10.763942 10.248224 10.950420 10.870018 9.907404 2.436285 3.058376 2.795747 4.056289 3.394470 3.052740 2.795684 3.383462 4.052908 1.094730 1.786739 1.786936 0.000000 4.812210 3.497737 3.383055 5.684511 2.731034 6.654494 3.104527 2.058176 5.299960 5.761307 6.213611 4.378239 4.778969 5.212916 6.392525 6.224819 7.061152 7.066291 6.026417 6.676263 6.770421 5.561084 2.348807 3.524129 4.486241 3.663347 3.664254 3.493613 4.464661 3.616889 3.627974 3.511521 3.660783 3.635558 4.475814 0.000000 2.773676 2.405503 1.397383 1.400438 2.155015 2.156681 3.850391 4.567701 4.256583 4.849994 4.854048 4.705118 6.610670 6.194342 7.030256 6.943496 8.069971 7.014954 6.779102 6.685616 7.856970 6.544010 5.698042 7.001158 7.672849 6.713805 7.657571 5.062544 6.026427 4.542667 4.608355 6.930084 7.600137 6.591534 7.601905 4.634180 0.000000 3.859706 3.390312 2.149869 2.156152 2.471977 2.478198 4.764395 5.290134 5.341075 5.924161 5.921636 5.727776 7.564841 7.207999 8.091262 7.989785 9.121465 8.097472 7.756562 7.682663 8.833876 7.440511 5.678494 6.853105 7.419176 6.492869 7.625698 4.747025 5.610185 4.295665 4.155810 6.991018 7.759020 6.729112 7.532061 5.012814 1.086152 0.000000 1.390275 2.434664 2.826550 1.398832 3.911321 2.155281 3.677124 4.934413 2.614522 3.021067 2.995284 3.746955 5.843974 5.121165 5.531429 5.463442 6.614866 5.229297 5.746060 5.396066 6.781612 5.880723 7.319265 8.795562 9.556629 8.638326 9.273510 7.011185 8.009123 6.337320 6.771250 8.250550 8.760339 7.708974 9.070247 5.771242 2.429554 3.410008 0.000000 2.157742 3.420464 3.912816 2.165236 4.997429 2.492771 4.504719 5.834388 2.907925 3.081631 3.023036 4.282727 6.333748 5.502099 5.650305 5.578365 6.717204 5.164194 6.088717 5.592578 7.067059 6.372098 8.340153 9.854008 10.605413 9.718127 10.320023 8.012733 8.987341 7.282770 7.803030 9.180230 9.678910 8.572307 10.000208 6.781692 3.417073 4.310429 1.086343 0.000000 5.040801 4.093306 4.831206 6.867346 4.587879 7.950065 2.710528 1.736023 4.692549 5.270946 5.240298 3.225870 2.504574 3.175983 4.585970 4.879239 4.907420 5.369907 3.498943 4.427231 3.959237 2.921623 5.397566 6.053592 7.120940 6.041048 5.720701 6.694090 7.654823 6.783097 6.687447 6.233804 5.924573 6.320990 7.270805 3.214443 6.207153 6.923093 6.376983 7.179474 0.000000 0.3547726 0.1540089 0.1175982 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 355 355 355 355 355 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1560.18680623176 -1560.18680623 1 1.464224278379e+03 -7.324729544015e+03 2.443093894558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1704427199. IVT= 418981 IEndB= 418981 NGot= 5502926848 MDV= 3822218433 LenX= 3822218433 LenY= 3822087671 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57970 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. MDV= 5502926094 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1704020962. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57970 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.15D-14 1.00D-09 XBig12= 4.28D+02 1.02D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.15D-14 1.00D-09 XBig12= 6.35D+01 1.13D+00. 123 vectors produced by pass 2 Test12= 2.15D-14 1.00D-09 XBig12= 9.46D-01 1.11D-01. 123 vectors produced by pass 3 Test12= 2.15D-14 1.00D-09 XBig12= 3.58D-03 7.24D-03. 123 vectors produced by pass 4 Test12= 2.15D-14 1.00D-09 XBig12= 5.95D-06 2.37D-04. 81 vectors produced by pass 5 Test12= 2.15D-14 1.00D-09 XBig12= 6.17D-09 7.80D-06. 13 vectors produced by pass 6 Test12= 2.15D-14 1.00D-09 XBig12= 4.97D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.15D-14 1.00D-09 XBig12= 5.32D-15 6.91D-09. 1 vectors produced by pass 8 Test12= 2.15D-14 1.00D-09 XBig12= 3.69D-17 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 713 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 324.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.934 1.853 408.716 -9.353 -28.597 208.040 415.489 9.718 456.276 -15.290 -46.372 256.166 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5549.800S 2022-09-12T15:42:03.000 -10.22681 -10.22337 -10.21832 -10.21393 -10.20655 -10.20511 -10.20504 -10.20499 -10.20445 -10.20326 -10.20274 -10.19696 -10.19046 -9.51202 -7.27446 -7.26723 -7.26427 -6.61352 -4.77498 -4.77496 -4.77284 -4.19179 -2.38121 -2.35940 -2.35656 -0.93312 -0.90451 -0.85960 -0.81955 -0.80337 -0.79285 -0.75005 -0.73668 -0.72419 -0.72397 -0.70880 -0.67254 -0.65037 -0.60866 -0.59533 -0.58160 -0.55665 -0.52540 -0.51125 -0.49105 -0.48456 -0.47751 -0.46753 -0.45905 -0.45893 -0.45634 -0.45568 -0.44122 -0.43651 -0.43284 -0.43224 -0.42787 -0.42413 -0.41814 -0.41009 -0.40552 -0.38444 -0.38148 -0.37832 -0.37718 -0.37536 -0.37102 -0.36529 -0.35888 -0.35503 -0.34680 -0.34138 -0.33049 -0.32975 -0.32370 -0.29797 -0.28014 -0.26703 -0.25372 -0.15076 -0.05459 -0.03489 -0.02253 -0.01809 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43.88194 87.87537 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H Cl 0.104993 0.092964 -0.193259 -0.139981 0.192267 0.155329 0.093102 -0.310784 -0.441912 0.230974 0.227725 0.176793 0.185712 -0.171804 -0.467032 0.169429 0.172246 0.167279 -0.456490 0.169010 0.179526 0.178288 0.657189 -0.656268 0.208435 0.219564 0.220450 -0.658596 0.208580 0.221127 0.218875 -0.654904 0.219863 0.220125 0.208300 -0.015612 -0.151692 0.155531 -0.189929 0.155994 0.098592 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 12 14 15 19 23 24 28 32 36 37 39 41 C C C C C C C C C C C P C C C Au C C Cl 0.104993 0.092964 -0.000992 0.015348 0.093102 -0.310784 0.016787 0.176793 0.013908 0.041922 0.070334 0.657189 -0.007819 -0.010014 -0.006615 -0.015612 0.003839 -0.033934 0.098592 1.00000 2.41641061e-01 -5.25941754e-01 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