Gaussian 16 GINC-COMET-04-38 TANTILLO Title Card Required ES64L-G16RevC.01 21-Mar-2020 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 42 42 58 58 420 (6D, 7F) 6-31+G(d,p) 120 120 C1[X(C15H27)] C1[X(C15H27)] RmPW1PW91 6-31+G(d,p) FTS # opt=(calcfc,ts,noeigen,nofreeze) freq mpw1pw91/6-31+g(d,p) 180.16049999999996 1 1 AuxInfo=1/0/N:33,38,14,18,24,6,29,22,1,5,30,28,3,2,4/E:(3,4)/CRV:8.3/rA:42CCCCCCHHHHHHHCHHHCHHHC3HCHHHCCCHHCHHHHCHHHH/rB:s1;s2;s3;s4;s1s5;;s1;s1;s5;s5;s6;s6;s2;s14;s14;s14;s2;s18;s18;s18;s3;s22;s4;s24;s24;s24;s4;s22;s7s28s29;s29;s29;s30;s33;s33;s33;s3;s28;s38;s38;s38;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /opt/gaussian/16.C.01/g16/l1.exe "/scratch/tantillo/32217868/Gau-17175.inp" -scrdir="/scratch/tantillo/32217868/" chk=MeirongTSSBD.chk nprocshared=8 mem=32GB # opt=(calcfc,ts,noeigen,nofreeze) freq mpw1pw91/6-31+g(d,p) 1/5=1,10=4,11=1,18=20,26=3,29=2000,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,25=1,30=1,71=2,74=-7,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=111,11=2,25=1,30=1,71=1,74=-7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 14 14 14 18 18 18 22 22 24 24 24 28 28 28 29 29 29 30 33 33 33 38 38 38 2 6 8 9 3 14 18 4 22 37 5 24 28 6 10 11 12 13 30 15 16 17 19 20 21 23 29 25 26 27 30 38 42 30 31 32 33 34 35 36 39 40 41 1.5407 1.5202 1.0982 1.0944 1.5647 1.5406 1.5335 1.6267 1.4259 1.129 1.5413 1.5353 1.5595 1.5212 1.0962 1.0932 1.0944 1.0936 1.0983 1.0926 1.0954 1.0896 1.0967 1.0922 1.0949 1.0898 1.4551 1.0935 1.0928 1.0886 1.5459 1.54 1.07 1.5208 1.102 1.1066 1.5257 1.0926 1.0922 1.0931 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 2 6 6 8 1 1 1 3 3 14 2 2 2 4 4 22 3 3 3 5 5 24 4 4 4 6 6 10 1 1 1 5 5 12 2 2 2 15 15 16 2 2 2 19 19 20 3 3 23 4 4 4 25 25 26 4 4 4 30 30 38 22 22 22 30 30 31 7 7 7 28 28 29 30 30 30 34 34 35 28 28 28 39 39 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 24 24 24 24 24 24 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 33 33 33 33 33 33 38 38 38 38 38 38 6 8 9 8 9 9 3 14 18 14 18 18 4 22 37 22 37 37 5 24 28 24 28 28 6 10 11 10 11 11 5 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 23 29 29 25 26 27 26 27 27 30 38 42 38 42 42 30 31 32 31 32 32 28 29 33 29 33 33 34 35 36 35 36 36 39 40 41 40 41 41 113.8728 108.8654 108.0179 108.563 111.0002 106.2288 110.8777 110.1774 108.1685 108.9139 111.7361 106.8885 119.9909 118.1548 106.6982 114.4755 98.5692 91.4465 107.2143 110.3698 109.9945 109.3853 111.5707 108.311 114.8862 106.7519 109.9302 110.9674 107.3532 106.6721 109.3945 111.386 109.4139 111.7688 108.9037 105.8748 109.4311 111.5063 113.3401 107.1473 107.1897 107.9545 112.6456 108.9394 112.9445 106.5643 108.9268 106.4405 120.0893 122.6574 116.9446 112.5419 109.0069 113.0131 107.3664 107.4982 107.1294 110.3918 105.6892 114.6273 106.9132 111.4425 107.2719 113.8807 107.6913 105.8477 113.8912 112.9032 101.6139 107.6007 107.7014 106.8014 107.2155 115.0838 112.1322 112.4217 110.5698 110.8183 107.8594 107.5087 107.4639 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 6 6 6 8 8 8 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 14 14 14 18 18 18 1 1 1 3 3 3 18 18 18 1 1 1 3 3 3 14 14 14 2 2 2 22 22 22 37 37 37 2 2 4 4 37 37 3 3 3 24 24 24 28 28 28 3 3 3 5 5 5 28 28 28 3 3 3 5 5 5 24 24 24 4 4 4 10 10 10 11 11 11 3 3 3 23 23 23 4 4 4 38 38 38 42 42 42 4 4 4 30 30 30 42 42 42 22 22 22 31 31 31 32 32 32 7 7 7 28 28 28 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 22 22 22 22 22 22 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 22 22 22 22 22 22 5 5 5 5 5 5 5 5 5 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 6 6 6 6 6 6 6 6 6 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 38 38 38 38 38 38 38 38 38 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 33 3 14 18 3 14 18 3 14 18 5 12 13 5 12 13 5 12 13 4 22 37 4 22 37 4 22 37 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 5 24 28 5 24 28 5 24 28 23 29 23 29 23 29 6 10 11 6 10 11 6 10 11 25 26 27 25 26 27 25 26 27 30 38 42 30 38 42 30 38 42 1 12 13 1 12 13 1 12 13 30 31 32 30 31 32 7 29 33 7 29 33 7 29 33 39 40 41 39 40 41 39 40 41 7 28 33 7 28 33 7 28 33 34 35 36 34 35 36 34 35 36 -47.1912 73.4575 -170.0333 74.0821 -165.2692 -48.7599 -170.9751 -50.3264 66.1829 60.5457 -63.5179 179.7712 -60.8957 175.0406 58.3297 -177.2996 58.6368 -58.0741 37.2467 -111.12 147.9019 -84.1478 127.4854 26.5073 157.9993 9.6325 -91.3456 61.5239 179.8856 -58.0492 -176.6554 -58.2937 63.7715 -55.782 62.5797 -175.3551 -179.8417 -61.8239 56.2226 57.8402 175.8579 -66.0956 -61.2199 56.7978 174.8443 -38.1035 80.9549 -159.5908 111.3606 -129.581 -10.1267 -153.0936 -34.0352 85.4191 2.7979 -170.6237 -147.2613 39.3171 112.6448 -60.7767 50.3125 173.788 -70.8817 -69.3783 54.0972 169.4275 170.8039 -65.7207 49.6097 63.6294 -177.3723 -58.3757 -178.6405 -59.6422 59.3544 -56.8392 62.1591 -178.8443 -41.5802 -156.8447 85.2497 -160.4286 84.3069 -33.5987 79.1218 -36.1428 -154.0483 -63.8105 60.0283 176.6492 174.9892 -61.172 55.4489 58.7809 -177.3803 -60.7594 -11.3761 -138.6861 113.2423 175.0081 47.6982 -60.3734 -46.0885 69.5216 -164.9911 68.4041 -175.9857 -50.4984 -174.6704 -59.0603 66.427 73.9248 -166.0752 -46.0752 -43.7009 76.2991 -163.7009 -163.3497 -43.3497 76.6503 72.8577 -42.6855 -169.9251 -163.1144 81.3425 -45.8972 -47.8899 -163.433 69.3274 177.1952 -62.1943 56.8589 -63.4581 57.1524 176.2055 59.4407 -179.9488 -60.8956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 420 A 420 A 669 420 1148.3762368820 42 1.00e+00 60 F Berny optimization. saddle point Step number 10 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00102 0.00190 0.00276 0.00346 0.00374 0.00533 0.00587 0.00628 0.00668 0.00759 0.01035 0.01799 0.01956 0.02075 0.02222 0.02745 0.03052 0.03630 0.03733 0.03830 0.03874 0.03955 0.03997 0.04109 0.04208 0.04372 0.04421 0.04477 0.04507 0.04550 0.04574 0.04636 0.04695 0.04737 0.04800 0.04895 0.05025 0.05125 0.05164 0.05461 0.05643 0.05820 0.06149 0.06449 0.06922 0.07027 0.07251 0.07515 0.07688 0.08212 0.08641 0.09655 0.10451 0.11823 0.11922 0.12153 0.12349 0.12359 0.12456 0.12887 0.13071 0.13347 0.13902 0.14389 0.14492 0.14803 0.15057 0.15183 0.15407 0.15754 0.16044 0.16376 0.16973 0.17120 0.17487 0.18821 0.19766 0.21540 0.24080 0.25575 0.26829 0.27219 0.27580 0.27688 0.28098 0.28661 0.28881 0.29742 0.30036 0.31375 0.31542 0.32052 0.32301 0.33293 0.33423 0.33800 0.33830 0.33875 0.34130 0.34160 0.34260 0.34373 0.34428 0.34464 0.34614 0.34632 0.34797 0.34911 0.34990 0.35156 0.35467 0.35676 0.36398 0.36529 0.38592 0.39097 0.39288 0.39551 0.39842 0.47661 9.903181324e-11 -6.24404247e-08 Linear search 1 2 0.00027680 0.00000006 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.91035 2.87338 2.07651 2.06829 2.95607 2.90976 2.90235 3.09477 2.69324 2.11876 2.91434 2.89394 2.94509 2.87519 2.06899 2.07435 2.06881 2.06673 2.07864 2.06454 2.06928 2.05788 2.07277 2.06377 2.06820 2.05905 2.73895 2.06776 2.06158 2.05427 2.91929 2.89026 2.08235 2.87171 2.08754 2.09310 2.88518 2.06860 2.06034 2.06607 2.06481 2.06152 2.06338 1.98475 1.89853 1.89091 1.89566 1.93596 1.85318 1.92162 1.92861 1.89270 1.92211 1.93896 1.85884 2.08762 2.04718 1.88874 1.96575 1.71266 1.67018 1.85617 1.90552 1.93015 1.93931 1.90385 1.92777 2.01422 1.86991 1.89833 1.92234 1.89424 1.85861 1.92442 1.94140 1.91063 1.93822 1.90080 1.84633 1.90599 1.94900 1.98324 1.87022 1.86477 1.88550 1.96211 1.90390 1.97619 1.86263 1.90042 1.85196 2.10233 2.13903 2.03977 1.95467 1.91714 1.96616 1.87698 1.87827 1.86631 1.95705 1.96683 1.85596 1.96419 1.84474 1.86468 2.00765 1.87057 1.84799 1.96296 1.98455 1.77047 1.89605 1.90290 1.88397 1.85268 2.00586 1.92048 1.94262 1.94715 1.93250 1.88412 1.88258 1.87195 1.95954 1.92173 1.95049 1.87873 1.88600 1.86334 -0.85564 1.27149 -2.98038 1.25920 -2.89686 -0.86554 -3.01668 -0.88956 1.14176 1.04171 -1.11652 3.13250 -1.07473 3.05022 1.01606 -3.10508 1.01988 -1.01428 0.72390 -1.75982 2.66109 -1.40708 2.39238 0.53011 2.82090 0.33718 -1.52509 1.14218 -3.07579 -0.93764 -3.01417 -0.94896 1.18919 -0.91007 1.15514 -2.98989 3.07200 -1.14872 0.90910 0.95793 3.02039 -1.20498 -1.13531 0.92715 2.98497 -0.71998 1.37385 -2.78479 1.79220 -2.39716 -0.27262 -2.75127 -0.65744 1.46710 0.05923 -3.01137 -2.46864 0.74394 2.04699 -1.02362 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1.98474 1.89853 1.89091 1.89566 1.93596 1.85318 1.92161 1.92860 1.89268 1.92212 1.93896 1.85888 2.08767 2.04713 1.88874 1.96582 1.71272 1.66999 1.85619 1.90551 1.93009 1.93932 1.90383 1.92781 2.01427 1.86991 1.89832 1.92233 1.89422 1.85861 1.92443 1.94140 1.91063 1.93824 1.90078 1.84633 1.90600 1.94901 1.98322 1.87022 1.86477 1.88550 1.96213 1.90390 1.97616 1.86262 1.90042 1.85197 2.10230 2.13906 2.03976 1.95470 1.91715 1.96613 1.87698 1.87827 1.86630 1.95705 1.96685 1.85600 1.96416 1.84475 1.86465 2.00764 1.87052 1.84803 1.96295 1.98457 1.77047 1.89606 1.90291 1.88400 1.85268 2.00582 1.92048 1.94261 1.94714 1.93252 1.88413 1.88258 1.87195 1.95955 1.92170 1.95051 1.87872 1.88601 1.86333 -0.85565 1.27147 -2.98037 1.25919 -2.89688 -0.86553 -3.01669 -0.88957 1.14177 1.04174 -1.11651 3.13252 -1.07470 3.05023 1.01608 -3.10505 1.01988 -1.01427 0.72381 -1.76006 2.66111 -1.40715 2.39216 0.53015 2.82079 0.33691 -1.52510 1.14213 -3.07583 -0.93769 -3.01424 -0.94902 1.18913 -0.91012 1.15511 -2.98993 3.07202 -1.14871 0.90912 0.95797 3.02043 -1.20494 -1.13530 0.92716 2.98498 -0.71980 1.37405 -2.78458 1.79247 -2.39686 -0.27230 -2.75117 -0.65731 1.46724 0.05912 -3.01140 -2.46889 0.74377 2.04674 -1.02379 0.87554 3.02320 -1.25740 -1.19624 0.95142 2.95400 2.95755 -1.17797 0.82461 1.18040 -3.01830 -0.93990 -3.06092 -0.97643 1.10197 -0.94553 1.13896 -3.06583 -0.64743 -2.88513 1.36076 -2.68293 1.36256 -0.67473 1.46392 -0.77377 -2.81107 -1.08413 1.07596 3.10233 3.07942 -1.04367 0.98270 1.05100 -3.07209 -1.04572 -0.20573 -2.40235 2.00137 3.00454 0.80791 -1.07155 -0.87352 1.17064 -2.98564 1.36560 -2.87343 -0.74652 -2.88856 -0.84440 1.28251 1.29712 -2.89316 -0.82542 -0.93685 1.15606 -3.05939 -2.95392 -0.86101 1.20672 1.29115 -0.74843 -2.92892 -2.84397 1.39964 -0.78085 -0.84410 -2.88367 1.21903 -3.05719 -0.95141 1.13209 -0.93849 1.16729 -3.03239 1.15125 -3.02616 -0.94266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001420 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.117060e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 14 14 14 18 18 18 22 22 24 24 24 28 28 28 29 29 29 30 33 33 33 38 38 38 2 6 8 9 3 14 18 4 22 37 5 24 28 6 10 11 12 13 30 15 16 17 19 20 21 23 29 25 26 27 30 38 42 30 31 32 33 34 35 36 39 40 41 1.5401 1.5205 1.0988 1.0945 1.5643 1.5398 1.5359 1.6377 1.4252 1.1212 1.5422 1.5314 1.5585 1.5215 1.0949 1.0977 1.0948 1.0937 1.1 1.0925 1.095 1.089 1.0969 1.0921 1.0944 1.0896 1.4494 1.0942 1.0909 1.0871 1.5448 1.5295 1.1019 1.5196 1.1047 1.1076 1.5268 1.0947 1.0903 1.0933 1.0927 1.0909 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 2 6 6 8 1 1 1 3 3 14 2 2 2 4 4 22 3 3 3 5 5 24 4 4 4 6 6 10 1 1 1 5 5 12 2 2 2 15 15 16 2 2 2 19 19 20 3 3 23 4 4 4 25 25 26 4 4 4 30 30 38 22 22 22 30 30 31 7 7 7 28 28 29 30 30 30 34 34 35 28 28 28 39 39 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 24 24 24 24 24 24 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 33 33 33 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112.2734 110.1069 111.755 107.6434 108.0598 106.7616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 6 6 6 8 8 8 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 14 14 14 18 18 18 1 1 1 3 3 3 18 18 18 1 1 1 3 3 3 14 14 14 2 2 2 22 22 22 37 37 37 2 2 4 4 37 37 3 3 3 24 24 24 28 28 28 3 3 3 5 5 5 28 28 28 3 3 3 5 5 5 24 24 24 4 4 4 10 10 10 11 11 11 3 3 3 23 23 23 4 4 4 38 38 38 42 42 42 4 4 4 30 30 30 42 42 42 22 22 22 31 31 31 32 32 32 7 7 7 28 28 28 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 22 22 22 22 22 22 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 22 22 22 22 22 22 5 5 5 5 5 5 5 5 5 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 6 6 6 6 6 6 6 6 6 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 38 38 38 38 38 38 38 38 38 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 3 14 18 3 14 18 3 14 18 5 12 13 5 12 13 5 12 13 4 22 37 4 22 37 4 22 37 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 5 24 28 5 24 28 5 24 28 23 29 23 29 23 29 6 10 11 6 10 11 6 10 11 25 26 27 25 26 27 25 26 27 30 38 42 30 38 42 30 38 42 1 12 13 1 12 13 1 12 13 30 31 32 30 31 32 7 29 33 7 29 33 7 29 33 39 40 41 39 40 41 39 40 41 7 28 33 7 28 33 7 28 33 34 35 36 34 35 36 34 35 -49.0244 72.8509 -170.7632 72.147 -165.9777 -49.5918 -172.8431 -50.9678 65.4181 59.6854 -63.972 179.4792 -61.5778 174.7648 58.216 -177.9079 58.4347 -58.114 41.4763 -100.8304 152.4692 -80.6198 137.0735 30.3731 161.6259 19.3192 -87.3812 65.4422 -176.23 -53.7229 -172.6993 -54.3715 68.1356 -52.143 66.1848 -171.3081 176.0129 -65.8166 52.0873 54.8852 173.0557 -69.0403 -65.0485 53.122 171.026 -41.2516 78.7161 -159.5567 102.6854 -137.347 -15.6197 -157.6362 -37.6686 84.0586 3.3939 -172.539 -141.4425 42.6247 117.2836 -58.6492 50.1739 173.2252 -72.0348 -68.5296 54.5217 169.2617 169.4679 -67.4807 47.2593 67.6707 -172.8986 -53.813 -175.3407 -55.9101 63.1756 -54.139 65.2917 -175.6226 -37.0792 -165.2911 77.9803 -153.7052 78.0829 -38.6457 83.8938 -44.3181 -161.0466 -62.1197 61.6434 177.7461 176.4353 -59.8016 56.3012 60.2141 -176.0228 -59.92 -11.7855 -137.6463 114.6688 172.1446 46.2839 -61.4011 -50.0534 67.0678 -171.0679 78.2386 -164.6403 -42.776 -165.5042 -48.3831 73.4812 74.3279 -165.756 -47.2829 -53.6696 66.2465 -175.2803 -169.2408 -49.3248 69.1484 73.9703 -42.8879 -167.8235 -162.9499 80.1919 -44.7438 -48.3658 -165.224 69.8404 -175.2011 -54.5479 64.8274 -53.8088 66.8444 -173.7803 65.9259 -173.421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:33,38,14,18,24,6,29,22,1,5,30,28,3,2,4/E:(3,4)/CRV:8.3/rA:42CCCCCCHHHHHHHCHHHCHHHC3HCHHHCCCHHCHHHHCHHHH/rB:s1;s2;s3;s4;s1s5;;s1;s1;s5;s5;s6;s6;s2;s14;s14;s14;s2;s18;s18;s18;s3;s22;s4;s24;s24;s24;s4;s22;s7s28s29;s29;s29;s30;s33;s33;s33;s3;s28;s38;s38;s38;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.540721 0.000000 2.557433 1.564719 0.000000 3.065159 2.763910 1.626715 0.000000 2.482132 3.012035 2.550669 1.541320 0.000000 1.520181 2.565261 2.944685 2.581323 1.521238 0.000000 5.309612 4.349271 2.872502 2.640727 4.153241 5.154214 0.000000 1.098169 2.161940 2.898844 3.429735 2.707379 2.140054 5.631032 0.000000 1.094381 2.148158 3.487705 4.075604 3.446176 2.168186 6.255810 1.753681 0.000000 3.446228 4.040505 3.496959 2.133382 1.096206 2.170089 4.519579 3.689792 4.301596 0.000000 2.669511 3.324300 2.857007 2.172441 1.093205 2.121625 4.551200 2.428483 3.665330 1.756240 0.000000 2.172977 2.865084 3.298795 2.863970 2.178663 1.094353 5.241415 3.063237 2.518177 2.541034 3.052390 0.000000 2.147563 3.498747 3.963313 3.504982 2.141968 1.093581 6.133412 2.451038 2.484494 2.461678 2.439575 1.745922 0.000000 2.526787 1.540580 2.526756 3.459587 3.869404 3.178137 4.706513 3.459593 2.657757 4.706602 4.491614 2.911735 4.123269 0.000000 2.768356 2.164976 3.480250 4.431251 4.592625 3.602254 5.792642 3.682012 2.446624 5.426850 5.149555 3.309761 4.362129 1.092607 0.000000 3.492286 2.193273 2.764648 3.858300 4.604940 4.152673 4.444571 4.313683 3.685028 5.428771 5.213175 3.874887 5.151155 1.095351 1.760478 0.000000 2.798123 2.211480 2.833851 3.238554 3.592409 2.896464 4.637786 3.846629 2.975189 4.227734 4.425162 2.297854 3.834174 1.089581 1.756314 1.767141 0.000000 2.489787 1.533540 2.564636 4.051355 4.309244 3.870926 5.190362 2.615811 2.745693 5.390556 4.329938 4.290047 4.630478 2.469376 2.652343 2.741414 3.453419 0.000000 3.473658 2.202218 2.828180 4.441372 5.015052 4.736295 5.001339 3.656953 3.750872 6.074041 5.092013 5.041084 5.591011 2.745373 3.017254 2.561533 3.781611 1.096747 0.000000 2.718763 2.152201 3.501958 4.879757 4.939791 4.185625 6.175834 2.921949 2.519420 5.991488 5.000237 4.509876 4.806777 2.650937 2.364181 3.030553 3.652599 1.092222 1.754655 0.000000 2.734219 2.204502 2.896967 4.280951 4.383714 4.117680 5.477992 2.393879 3.106984 5.477688 4.127445 4.768219 4.739321 3.456695 3.658539 3.780475 4.351064 1.094942 1.783475 1.751794 0.000000 3.566836 2.566538 1.425908 2.569320 3.520220 4.144651 2.831375 3.527860 4.487555 4.435186 3.447082 4.661225 5.055578 3.664053 4.529561 3.646166 4.163127 2.819416 2.793003 3.906546 2.778550 0.000000 3.726224 2.746116 2.186122 3.525967 4.227354 4.628855 3.846842 3.501486 4.507890 5.225025 3.989706 5.230973 5.456171 3.944203 4.618076 3.910978 4.659696 2.381872 2.278351 3.444340 2.082500 1.089829 0.000000 3.866360 3.457992 2.596545 1.535313 2.510730 3.136238 2.746460 4.539072 4.668455 2.649241 3.457417 2.845954 4.064002 3.473561 4.461933 3.747226 2.855223 4.883778 5.146658 5.579310 5.378965 3.702565 4.689811 0.000000 4.645066 3.912244 2.886438 2.200035 3.485924 4.133368 2.106654 5.309321 5.430793 3.666220 4.327586 3.821346 5.111525 3.765691 4.811620 3.718135 3.247387 5.183999 5.217673 5.939632 5.740169 3.751268 4.768542 1.093502 0.000000 4.545789 4.403105 3.546853 2.155055 2.727001 3.506780 3.320215 5.158459 5.339086 2.402463 3.674203 3.185678 4.233242 4.450933 5.373848 4.796267 3.716118 5.863207 6.195402 6.536648 6.283221 4.570460 5.585729 1.092804 1.761626 0.000000 3.543087 3.202927 2.848412 2.202054 2.783152 2.839090 3.617610 4.416063 4.137269 3.001407 3.823730 2.223072 3.768460 2.838915 3.710432 3.237781 1.992332 4.685449 5.005406 5.197111 5.334653 4.164431 5.022399 1.088604 1.759729 1.755005 0.000000 4.398039 4.045142 2.610209 1.559521 2.564219 3.943120 2.150135 4.483933 5.467774 2.803790 2.722992 4.339247 4.703087 4.867825 5.876267 5.080137 4.722134 5.064816 5.306332 6.026666 5.075828 2.766562 3.777878 2.508742 2.748038 2.738756 3.488411 0.000000 4.879848 3.929127 2.527791 3.034777 4.222135 5.183446 2.129535 4.821908 5.858698 4.907949 4.137186 5.646204 6.079986 4.844098 5.801928 4.667063 5.183723 4.241885 4.046351 5.331194 4.157591 1.455093 2.177652 4.006497 3.793216 4.709720 4.741373 2.468667 0.000000 5.214536 4.421484 2.858054 2.549915 3.894828 5.079858 1.098342 5.326763 6.242824 4.279367 4.042833 5.383970 5.969883 5.111387 6.169697 4.993912 5.131095 5.167402 5.085159 6.212226 5.233922 2.494353 3.485181 3.175878 2.863946 3.640414 4.125977 1.545920 1.520790 0.000000 5.373583 4.604732 3.314718 3.738245 4.678476 5.717801 3.069607 5.094212 6.367609 5.339330 4.341022 6.330580 6.497826 5.708266 6.602754 5.608433 6.100654 4.731849 4.602243 5.815463 4.394118 2.075151 2.426708 4.891037 4.780785 5.489775 5.661852 2.937118 1.101991 2.210127 0.000000 5.574142 4.406218 3.157147 3.905891 5.189095 6.018223 2.434481 5.581369 6.464717 5.900363 5.174206 6.387737 6.970810 5.123016 6.049020 4.714539 5.556577 4.494232 4.025373 5.553760 4.505457 2.054611 2.474310 4.647474 4.220880 5.428709 5.301879 3.450894 1.106644 2.201683 1.711742 0.000000 6.684166 5.938224 4.375669 3.928684 5.147866 6.461201 2.121991 6.714755 7.732368 5.336274 5.196548 6.771926 7.277708 6.615840 7.680908 6.432008 6.597488 6.603513 6.450888 7.669338 6.580728 3.831163 4.687660 4.397826 3.967951 4.609196 5.423189 2.591800 2.527612 1.525692 2.737103 2.898504 0.000000 6.966211 6.359623 4.827938 4.384107 5.385662 6.771465 3.058475 6.827543 8.042650 5.564472 5.218405 7.228494 7.488110 7.232778 8.263115 7.135290 7.276329 6.921242 6.839983 8.000780 6.725583 4.112412 4.837861 5.109173 4.847400 5.264313 6.144023 2.909514 2.808018 2.189325 2.575305 3.296193 1.092599 0.000000 7.131370 6.481347 4.929329 4.168222 5.331879 6.688406 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3.907171 2.183902 4.622214 3.511515 4.920379 5.602076 4.014826 4.070228 3.791221 5.084926 4.655711 1.091896 1.768006 1.751959 0.000000 4.348738 4.256383 2.961140 2.146937 2.542535 3.967497 3.027919 4.157851 5.440170 2.862479 2.181432 4.620825 4.540407 5.341044 6.271320 5.635930 5.336605 5.129909 5.446772 6.100131 4.955408 2.780183 3.562914 3.438655 3.805136 3.672059 4.298324 1.101933 2.516411 2.126448 2.533359 3.610104 2.896439 2.713311 3.415733 3.819216 3.542804 2.128357 3.057835 2.387083 2.541063 0.000000 C15H27(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:33,38,14,18,24,6,29,22,1,5,30,28,3,2,4/E:(3,4)/CRV:8.3/rA:42CCCCCCHHHHHHHCHHHCHHHC3HCHHHCCCHHCHHHHCHHHH/rB:s1;s2;s3;s4;s1s5;;s1;s1;s5;s5;s6;s6;s2;s14;s14;s14;s2;s18;s18;s18;s3;s22;s4;s24;s24;s24;s4;s22;s7s28s29;s29;s29;s30;s33;s33;s33;s3;s28;s38;s38;s38;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9659753 0.4748859 0.3851669 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=3945538968. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 2.44D-01 1.74D-01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 1.38D-02 1.79D-02. 123 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 1.45D-04 2.09D-03. 123 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 3.84D-07 6.94D-05. 123 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 5.95D-10 1.83D-06. 97 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 6.57D-13 6.18D-08. 9 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 6.74D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 721 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 6 6 6 6 6 6 1 1 1 1 1 1 1 6 1 1 1 6 1 1 1 6 1 6 1 1 1 6 6 6 1 1 6 1 1 1 1 6 1 1 1 1 0.000056035 -0.000044277 0.000060242 0.000039063 -0.000348855 0.000221567 -0.001406693 0.000623510 -0.000153124 -0.002369559 -0.006957506 -0.004265657 0.002017570 0.000473972 0.000121032 -0.000099302 0.000030537 -0.000570127 -0.000587431 0.000952655 0.000104659 -0.000001130 0.000013153 -0.000019333 0.000003650 0.000013199 0.000017968 -0.001161489 -0.000347660 -0.000703672 0.003081773 -0.000898914 -0.002213304 0.000226674 0.000025810 -0.000063505 -0.000020781 0.000022141 0.000000590 -0.000147833 0.000045679 0.000008395 -0.000013882 -0.000014856 -0.000008796 0.000014251 0.000001932 -0.000000448 0.000018603 -0.000008318 0.000015112 -0.000053463 0.000047101 0.000045321 0.000008164 -0.000007968 -0.000001718 -0.000003026 -0.000033656 -0.000000853 0.000008218 -0.000002301 -0.000016661 -0.000181604 -0.000735269 0.001138567 -0.000014725 -0.000049282 0.000046767 -0.008239808 0.000383041 0.002786906 -0.001053838 -0.000084979 0.000478571 -0.007530838 -0.003859975 0.003237497 -0.000528251 -0.001317387 -0.001138416 0.002710016 0.010383795 0.048685429 -0.000567591 0.001454882 0.000299082 -0.000556285 -0.003650190 -0.009269533 0.000424400 0.000734589 -0.001229472 -0.000332742 -0.000743457 -0.000670418 0.000676673 -0.000947309 0.000169604 -0.000668869 0.000922427 -0.001614819 0.000767305 -0.002952949 -0.000347113 -0.000176338 -0.000198565 -0.000027071 -0.000086719 -0.000245126 -0.000200479 0.001493645 -0.011498077 -0.020919825 0.006000894 0.001501742 0.012722790 0.013266223 0.005835694 -0.004475884 -0.000683762 0.015740887 -0.002422624 -0.004327199 -0.004259871 -0.019827246 0.048685429 0.006012261 10 -587.495678235 PT21499.900S 2020-03-21T19:06:56.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 14 18 22 24 28 29 30 33 38 C C C C C C C C C C C C C C C 0.040270 0.142916 0.006070 -0.862085 0.239237 0.036175 -0.013982 0.115336 0.805151 0.276712 0.268095 -0.567262 0.630301 -0.041424 -0.075510 1.00000 -10.51657 -10.44403 -10.43452 -10.43303 -10.41279 -10.40694 -10.39857 -10.37810 -10.37153 -10.36996 -10.36852 -10.36556 -10.36505 -10.36334 -10.35963 -1.07264 -1.00435 -0.98604 -0.94682 -0.92444 -0.87448 -0.87054 -0.84341 -0.83430 -0.81936 -0.77462 -0.76859 -0.72863 -0.70934 -0.68344 -0.66123 -0.65266 -0.63748 -0.61621 -0.61331 -0.59199 -0.58905 -0.58141 -0.57384 -0.56432 -0.55234 -0.53630 -0.53209 -0.53071 -0.52306 -0.52185 -0.51654 -0.51314 -0.50354 -0.49729 -0.49582 -0.48342 -0.47860 -0.47255 -0.46504 -0.45614 -0.44682 -0.44089 -0.27991 -0.12323 -0.10872 -0.09712 -0.09032 -0.08032 -0.07049 -0.06960 -0.06788 -0.06696 -0.05717 -0.04998 -0.04698 -0.04433 -0.03879 -0.03540 -0.03183 -0.02616 -0.01837 -0.01630 -0.01343 -0.01120 -0.00973 -0.00642 -0.00126 0.00137 0.00539 0.01031 0.01613 0.01927 0.02043 0.02399 0.02880 0.03494 0.03964 0.04111 0.04414 0.04786 0.05456 0.05667 0.05802 0.06567 0.06623 0.06917 0.07333 0.07748 0.07823 0.08203 0.08506 0.08854 0.09587 0.09740 0.10199 0.10730 0.10835 0.11010 0.11310 0.11988 0.12052 0.12267 0.12574 0.12876 0.13250 0.13827 0.14353 0.14451 0.14644 0.14958 0.15138 0.15636 0.15817 0.16325 0.17342 0.17481 0.17829 0.18198 0.18476 0.18743 0.19347 0.19773 0.19856 0.20506 0.21039 0.21775 0.22246 0.23368 0.23661 0.24701 0.25502 0.25668 0.26266 0.27586 0.27780 0.28581 0.29072 0.30130 0.30900 0.31988 0.32367 0.33630 0.34577 0.37934 0.40290 0.42784 0.49673 0.52100 0.52979 0.53745 0.54149 0.54706 0.55310 0.56599 0.57482 0.58762 0.59374 0.60645 0.61139 0.61502 0.62197 0.63040 0.63936 0.64059 0.64360 0.65543 0.66648 0.67523 0.68522 0.69051 0.70030 0.70393 0.71216 0.73182 0.73707 0.75402 0.75563 0.77118 0.78070 0.78223 0.80147 0.81587 0.83102 0.83851 0.85017 0.85760 0.86507 0.87157 0.88584 0.88968 0.89150 0.90837 0.91891 0.92251 0.93367 0.93977 0.94719 0.95242 0.96017 0.96920 0.97579 0.98639 1.00176 1.01376 1.02662 1.02822 1.04583 1.05143 1.05273 1.05895 1.06675 1.07640 1.08012 1.09457 1.10381 1.10648 1.11440 1.12159 1.15125 1.16233 1.17966 1.18226 1.21190 1.23340 1.24175 1.28085 1.29805 1.31501 1.35715 1.36260 1.37878 1.40520 1.41830 1.43898 1.45000 1.48291 1.49841 1.50813 1.54131 1.56479 1.56525 1.57786 1.60193 1.61546 1.64484 1.66183 1.67034 1.69600 1.70457 1.71834 1.73732 1.74336 1.75514 1.76512 1.77164 1.77903 1.78675 1.79824 1.81271 1.83130 1.84356 1.84707 1.85453 1.86458 1.87537 1.88974 1.90122 1.90820 1.92002 1.93159 1.94235 1.94869 1.95177 1.97007 1.97238 1.98032 1.98569 1.99518 1.99717 2.01540 2.01849 2.03014 2.03581 2.04465 2.05461 2.05828 2.06334 2.07073 2.08204 2.08672 2.09232 2.10269 2.12370 2.12560 2.13384 2.14777 2.15641 2.16634 2.19048 2.20827 2.22923 2.24613 2.25726 2.26958 2.27752 2.30072 2.30821 2.31800 2.32200 2.34095 2.36164 2.36715 2.38499 2.39876 2.41037 2.42247 2.45077 2.46500 2.47355 2.47910 2.50149 2.51433 2.53776 2.54034 2.56290 2.57579 2.59147 2.59726 2.61172 2.61597 2.62909 2.62931 2.63298 2.65238 2.66383 2.67078 2.67540 2.68363 2.69815 2.70705 2.71164 2.72454 2.73528 2.74558 2.74957 2.76382 2.78262 2.78625 2.79300 2.80601 2.81035 2.81596 2.82726 2.84040 2.84607 2.85315 2.86555 2.87441 2.90397 2.94268 2.95666 2.99742 3.18025 3.18402 3.18690 3.19084 3.20805 3.21984 3.25068 3.26181 3.27193 3.29768 3.30377 3.32982 3.34012 3.35494 3.37757 3.38886 3.39952 3.39979 3.40825 3.40928 3.43353 3.43589 3.43993 3.45021 3.47146 3.48750 3.51668 4.21661 4.31604 4.33788 4.37797 4.43642 4.46651 4.49002 4.52304 4.57030 4.57539 4.64249 4.70292 4.74759 4.82730 4.90135 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C C H H H H H H H C H H H C H H H C H C H H H C C C H H C H H H H C H H H H -0.314396 0.210329 -0.477113 -0.660820 -0.126838 -0.369418 0.191376 0.169954 0.190789 0.190275 0.173267 0.176478 0.192982 -0.535907 0.195601 0.176053 0.168726 -0.448362 0.182936 0.207525 0.163929 0.608943 0.225198 -0.384031 0.188609 0.206461 0.175382 0.192790 -1.038035 0.391975 0.251766 0.258807 -0.601950 0.186414 0.199654 0.181348 0.259167 -0.702897 0.193137 0.194565 0.186543 0.168789 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 230.672 -9.348 239.068 3.763 -7.282 209.842 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9561 3.4437 -0.4752 3.6054 -72.3541 -76.1090 -88.1594 -2.4680 0.3210 -1.6059 6.5201 2.7652 -9.2853 -2.4680 0.3210 -1.6059 -5.2700 18.5724 -1.4752 -8.9112 9.6833 0.5130 -0.6159 3.0681 -5.9761 2.6733 -2477.6152 -1110.0232 -520.3763 -4.3974 5.1688 -26.6006 -4.0496 -0.2577 -4.8412 -611.1004 -526.6089 -272.2598 1.8687 -4.9740 -7.0702 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -587.4956782 4.031E-9 4.753E-6 5.2173166,1.1192726,-6.3365892,-1.6065727,0.2123783,2.3666668 C01 [X(C15H27)] 0.5386063 -1.2622794 -0.3586446 -0.000001050 0.000001166 0.000001238 -0.000000897 -0.000001048 0.000003282 0.000001072 0.000003245 0.000006038 0.000001854 0.000015297 0.000005805 -0.000003129 -0.000004389 -0.000001569 0.000000544 -0.000000465 -0.000000582 -0.000001065 0.000006956 0.000002285 -0.000000580 -0.000000738 0.000000781 -0.000000233 0.000000245 0.000001182 0.000002199 0.000000451 -0.000002339 -0.000001038 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