Gaussian 16 GINC-EXP-3-34 APOTLURI1 Title Card Required ES64L-G16RevC.01 15-Aug-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 37 37 (5D, 7F) 6-311G(d,p) RM062X 6-311G(d,p) FTS # opt=(calcfc,ts,modredundant,noeigen,maxstep=12,notrust) freq 6-311g(d,p) nosymm m062x 386.18109999999984 1 1 AuxInfo=1/0/N:34,15,33,12,29,23,1,2,31,21,3,4,8,10,19,28,30,18,36,11,5,20,9,27/CRV:1.3,3.3,5.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,20.2,23.1/rA:37nC3C3C3C3NHHC3O1C3N2CHHCHHCC3NCHCHHHSCC3CC3HC3C3HBrH/rB:s1;s2;s3;s1s4;s5;s1;s4;s8;s3;s10;s11;s12;s12;s2s12;s15;s15;s10;s8s18;s19;s20;s21;s21;s23;s23;s20;s21;s18s23;s28;s18s27s28;s29;s29;s30;s31s33;s33;s31;s34;/rC:1.397,-.6732,.7899;2.6949,-.602,.2792;2.9736,.6953,.1105;1.9223,1.4161,.3608;.9377,.608,.827;.0334,.9007,1.1377;.8687,-1.5555,1.0854;1.9512,2.7776,.1167;.9326,3.4883,.3189;4.303,1.2173,-.3207;5.2734,.3478,-.4843;5.1474,-1.0269,.1184;5.8716,-1.6858,-.3132;5.3243,-.931,1.1694;3.7337,-1.6409,-.1111;3.6041,-1.8707,-1.1481;3.6268,-2.5359,.4656;4.3323,2.6674,-.5157;3.274,3.413,-.4327;3.2304,4.8275,-.8458;4.5904,5.4128,-.8307;4.5086,6.4662,-1;5.4652,4.716,-1.9288;6.4139,5.1995,-2.034;4.9797,4.7142,-2.8823;2.6396,5.3187,-.2058;5.3996,5.0143,.7318;5.741,3.3587,-1.3975;6.5028,2.3274,-2.1158;5.8078,3.4159,.1925;7.4443,1.6627,-1.3712;6.3729,2.1549,-3.1638;6.6498,2.6582,.8943;7.5266,1.8456,.1986;6.6814,2.7283,1.9615;8.6704,.4864,-2.2436;8.2821,1.317,.7413; g16 Output=A1Cation_AlkylShift_TS1.log nprocshared=32 mem=64GB # opt=(calcfc,ts,modredundant,noeigen,maxstep=12,notrust) freq 6-311g( 1/5=1,8=12,9=1,10=4,11=1,18=120,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=101,11=2,25=1,30=1,71=2,74=-55,140=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=1,31=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=1,25=1,30=1/1,2,3,16 1/5=1,8=12,9=1,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=101,11=2,25=1,30=1,71=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/5=1,8=12,9=1,11=1,18=20,26=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 Title Card Required The following ModRedundant input section has been read: B 18 28 F B 18 30 F 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 2 2 3 3 4 4 5 8 8 10 10 11 12 12 12 15 15 18 18 18 19 20 20 21 21 21 23 23 23 27 28 28 29 29 30 31 31 33 33 34 2 5 7 3 15 4 10 5 8 6 9 19 11 18 12 13 14 15 16 17 19 28 30 20 21 26 22 23 27 24 25 28 30 29 30 31 32 33 34 36 34 35 37 1.3966 1.3616 1.07 1.3376 1.5201 1.299 1.4919 1.3563 1.3836 1.0 1.2584 1.567 1.3132 1.4634 1.5063 1.07 1.07 1.5583 1.07 1.07 1.2971 1.8 1.7997 1.4742 1.4807 1.0 1.07 1.5673 1.8042 1.07 1.07 1.4835 1.7356 1.4697 1.5924 1.3721 1.07 1.3326 1.5826 1.91 1.383 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|frozen, calculate D2E/DX2 analyt|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 4 4 9 3 3 11 10 11 11 11 13 13 14 2 2 2 12 12 16 10 10 10 19 19 8 8 18 19 19 21 20 20 20 22 22 23 21 21 21 24 24 25 21 18 18 23 23 29 28 28 31 18 18 27 27 28 29 29 34 30 30 34 31 31 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 10 10 10 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 27 28 28 28 28 28 29 29 29 30 30 30 30 30 31 31 31 33 33 33 34 34 34 5 7 7 3 15 15 4 10 10 5 8 8 4 6 6 9 19 19 11 18 18 12 13 14 15 14 15 15 12 16 17 16 17 17 19 28 30 28 30 18 20 20 21 26 26 22 23 27 23 27 27 24 25 28 25 28 28 30 23 29 29 30 30 31 32 32 27 33 28 33 33 34 36 36 34 35 35 33 37 37 105.9897 127.0065 127.0026 106.8089 133.9579 119.2166 110.1961 124.1582 125.6414 108.8537 119.6761 131.4616 107.8418 126.0771 126.0802 120.6957 118.5913 120.7091 117.5666 113.7703 128.6611 119.5161 110.1213 107.2956 112.1187 109.8485 108.1786 109.2662 108.2329 108.227 111.4074 109.7075 109.9258 109.3067 123.0043 117.483 112.0919 116.6827 113.8666 118.5577 117.536 123.8991 110.4416 108.027 109.9956 108.5018 109.2523 109.4765 111.6877 112.8763 104.9656 111.2719 111.8302 105.0503 108.3873 106.4872 113.7028 92.2795 112.4156 112.064 124.2902 109.4213 119.4393 115.4901 121.9313 122.4618 108.2106 119.2636 109.4821 120.5715 122.1338 121.1985 119.4027 119.3975 118.0168 120.4371 121.4378 122.2692 118.8637 118.8656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 7 7 2 2 7 7 1 1 15 15 1 1 1 3 3 3 2 2 10 10 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 3 18 3 3 3 11 11 11 10 10 10 11 11 11 13 13 13 14 14 14 10 10 28 28 30 30 10 10 19 19 10 10 19 19 8 8 18 18 19 19 19 26 26 26 20 20 20 22 22 22 27 27 27 20 22 23 21 21 21 24 24 24 25 25 25 21 21 21 18 18 23 23 30 30 23 23 29 29 28 28 32 32 18 18 27 27 28 28 29 29 36 36 30 30 35 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 30 30 31 31 31 31 33 33 33 33 2 2 2 2 5 5 5 5 3 3 3 3 15 15 15 15 15 15 4 4 4 4 10 10 10 10 5 5 5 5 8 8 8 8 19 19 19 19 11 11 18 18 18 18 18 18 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 28 28 28 28 30 30 30 30 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 29 29 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 34 34 3 15 3 15 4 6 4 6 4 10 4 10 12 16 17 12 16 17 5 8 5 8 11 18 11 18 1 6 1 6 9 19 9 19 18 20 18 20 12 12 19 28 30 19 28 30 13 14 15 2 16 17 2 16 17 2 16 17 8 20 8 20 8 20 23 29 23 29 27 33 27 33 21 26 21 26 22 23 27 22 23 27 24 25 28 24 25 28 24 25 28 30 30 30 18 29 30 18 29 30 18 29 30 18 28 33 31 32 31 32 31 32 27 33 27 33 34 36 34 36 34 35 34 35 34 35 33 37 33 37 31 37 31 37 3.4046 -175.045 -176.9791 4.5712 -0.1681 179.503 -179.7843 -0.1133 -5.5919 175.1343 173.1294 -6.1444 -150.0074 91.1582 -29.0396 31.6931 -87.1413 152.6609 5.5759 -173.4793 -175.1635 5.7813 -3.2457 176.283 177.5929 -2.8784 -3.2634 177.0656 175.6413 -4.0297 178.1166 -1.1707 -0.6903 -179.9776 -6.6401 172.4235 174.0727 -6.8637 -17.0525 163.4998 -5.584 -165.879 136.0743 173.881 13.586 -44.4607 164.8322 -75.6424 44.3308 -48.6176 69.2743 -170.5 -170.2391 -52.3473 67.8784 70.2 -171.9082 -51.6824 9.8309 -169.1688 170.2719 -8.7278 -131.2257 49.7746 160.8313 15.2649 -0.7192 -146.2856 -148.3043 -5.355 -2.9772 139.9721 158.0459 37.7102 -22.9449 -143.2807 -172.1715 65.8471 -48.5877 -53.0229 -175.0044 70.5608 172.5789 51.2061 -72.5833 52.5366 -68.8362 167.3744 -70.103 168.5242 44.7348 79.9441 -159.0887 -37.2209 37.4972 178.1306 -31.2699 155.6207 -63.7459 86.8536 -85.0906 55.5428 -153.8577 -48.4906 19.3349 169.1343 -84.7511 99.0865 134.4978 -41.6646 -13.387 170.4505 4.8203 -144.4188 157.0632 7.8242 9.3317 -171.0857 -174.5283 5.0543 78.6026 -105.1272 -143.0603 33.21 2.8826 179.1528 1.075 -179.3678 -178.5076 1.0496 -7.3528 173.09 176.4162 -3.141 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 37 1.00e+00 60 F Berny optimization. saddle point Step number 41 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00578 0.00360 0.00602 0.00674 0.00816 0.00890 0.00917 0.00968 0.01067 0.01263 0.01459 0.01498 0.01679 0.01770 0.01868 0.01947 0.02031 0.02295 0.02350 0.02535 0.02810 0.02943 0.03295 0.03607 0.03867 0.04105 0.04223 0.04622 0.04678 0.04967 0.05242 0.05571 0.05934 0.06130 0.06295 0.07051 0.07238 0.07572 0.08931 0.09020 0.09233 0.09823 0.10120 0.10528 0.10628 0.10697 0.11164 0.11429 0.12026 0.12339 0.14197 0.14612 0.14827 0.15259 0.15506 0.16176 0.17144 0.17958 0.18682 0.19443 0.19617 0.20800 0.21119 0.21502 0.22235 0.22672 0.24609 0.24713 0.25850 0.26309 0.27448 0.27803 0.28269 0.29333 0.29709 0.30672 0.36101 0.37665 0.38643 0.38792 0.38929 0.39147 0.39259 0.39333 0.39342 0.39439 0.39614 0.39707 0.39782 0.39894 0.43814 0.44410 0.45461 0.46028 0.47977 0.50777 0.50947 0.52217 0.56939 0.57984 0.63045 0.67549 0.69522 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1.814030221e-08 -4.91230163e-08 Linear search 1 2 1 0.00015911 0.00000002 0.00000000 0.00000002 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 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-2.57255 -0.84071 0.42354 3.00012 -1.35036 1.82695 2.53789 -0.56799 -0.02941 -3.13528 -0.05710 -2.63369 2.57060 -0.00598 0.02728 -3.13886 3.13222 -0.03392 1.36698 -1.83280 -2.49285 0.59055 0.04534 3.12875 0.01328 -3.13226 -3.10459 0.03306 -0.04944 3.09619 -3.13132 0.01431 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.000815 0.000159 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.511919e-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 2 2 3 3 4 4 5 8 8 10 10 11 12 12 12 15 15 18 18 18 19 20 20 21 21 21 23 23 23 27 28 28 29 29 30 31 31 33 33 34 2 5 7 3 15 4 10 5 8 6 9 19 11 18 12 13 14 15 16 17 19 28 30 20 21 26 22 23 27 24 25 28 30 29 30 31 32 33 34 36 34 35 37 1.3895 1.3626 1.0789 1.3926 1.4985 1.3816 1.4563 1.3671 1.423 1.0099 1.2097 1.5446 1.2688 1.4856 1.4661 1.0923 1.0925 1.5651 1.0914 1.0913 1.403 1.8 1.7997 1.3169 1.4362 1.0199 1.0857 1.5329 1.844 1.0923 1.0914 1.507 1.7764 1.4532 1.4562 1.3463 1.0822 1.4566 1.4527 1.878 1.3434 1.0824 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0009|-DE/DX = -0.0182|-DE/DX = -0.0133|-DE/DX = -0.0012|-DE/DX = -0.0021|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0037|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 4 4 9 3 3 11 10 11 11 11 13 13 14 2 2 2 12 12 16 10 10 10 19 19 8 8 18 19 19 21 20 20 20 22 22 23 21 21 21 24 24 25 21 18 18 23 23 29 28 28 31 18 18 27 27 28 29 29 34 30 30 34 31 31 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 10 10 10 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 27 28 28 28 28 28 29 29 29 30 30 30 30 30 31 31 31 33 33 33 34 34 34 5 7 7 3 15 15 4 10 10 5 8 8 4 6 6 9 19 19 11 18 18 12 13 14 15 14 15 15 12 16 17 16 17 17 19 28 30 28 30 18 20 20 21 26 26 22 23 27 23 27 27 24 25 28 25 28 28 30 23 29 29 30 30 31 32 32 27 33 28 33 33 34 36 36 34 35 35 33 37 37 108.9568 130.4195 120.6237 105.7604 134.0789 120.1575 109.1333 123.7258 127.1407 107.0963 122.1351 130.7607 109.0527 125.9428 125.0042 129.6338 112.2762 118.0878 121.5336 113.988 124.4785 121.1385 104.8083 104.7334 121.7149 105.1787 109.6514 109.5016 111.7224 109.8152 110.0648 109.2449 109.2134 106.6437 118.7696 122.5866 121.7833 112.6633 113.9032 125.5362 111.5517 122.8948 120.0213 116.2501 123.3563 110.6974 108.7084 107.1088 114.443 110.1929 105.3185 109.0827 111.4121 105.2899 109.4528 107.7464 113.668 87.9646 109.136 115.5795 122.3877 111.0582 119.0736 118.5129 119.4823 121.9719 112.4938 115.3575 112.5829 119.398 119.3992 122.6363 120.445 116.9046 118.9678 119.2136 121.7313 121.3331 118.1749 120.4917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0014|-DE/DX = -0.0013|-DE/DX = 0.0009|-DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = -0.0022|-DE/DX = 0.0011|-DE/DX = 0.0011|-DE/DX = 0.0006|-DE/DX = -0.0017|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0016|-DE/DX = -0.0006|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0017|-DE/DX = 0.0002|-DE/DX = 0.0008|-DE/DX = -0.0009|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002 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 5 5 7 7 2 2 7 7 1 1 15 15 1 1 1 3 3 3 2 2 10 10 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 3 18 3 3 3 11 11 11 10 10 10 11 11 11 13 13 13 14 14 14 10 10 28 28 30 30 10 10 19 19 10 10 19 19 8 8 18 18 19 19 19 26 26 26 20 20 20 22 22 22 27 27 27 20 22 23 21 21 21 24 24 24 25 25 25 21 21 21 18 18 23 23 30 30 23 23 29 29 28 28 32 32 18 18 27 27 28 28 29 29 36 36 30 30 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 30 30 31 31 31 31 33 33 33 2 2 2 2 5 5 5 5 3 3 3 3 15 15 15 15 15 15 4 4 4 4 10 10 10 10 5 5 5 5 8 8 8 8 19 19 19 19 11 11 18 18 18 18 18 18 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 28 28 28 28 30 30 30 30 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 29 29 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 34 3 15 3 15 4 6 4 6 4 10 4 10 12 16 17 12 16 17 5 8 5 8 11 18 11 18 1 6 1 6 9 19 9 19 18 20 18 20 12 12 19 28 30 19 28 30 13 14 15 2 16 17 2 16 17 2 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77.7944 -161.7266 -37.818 45.8263 -174.5945 -25.1813 162.1443 -58.2765 91.1367 -76.3855 63.1937 -147.3931 -48.1672 24.2687 171.8948 -77.3701 104.6766 145.4057 -32.5476 -1.6843 -179.6376 -3.2735 -150.8992 147.2782 -0.3475 1.5656 -179.8421 179.4652 -1.9424 78.3285 -105.0086 -142.8229 33.8399 2.6035 179.2663 0.7591 -179.466 -177.8801 1.8949 -2.8349 177.3953 -179.4102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0012|-DE/DX = -0.0014|-DE/DX = 0.0001|-DE/DX = 0.0012|-DE/DX = -0.0014|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0018|-DE/DX = -0.0018|-DE/DX = 0.0018|-DE/DX = 0.0018|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0011|-DE/DX = 0.0012|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0021|-DE/DX = -0.0012|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0011|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0015|-DE/DX = -0.0012|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0023|-DE/DX = -0.0022|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.001|-DE/DX = 0.0011|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0008 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 0 386.18109999999984 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2.514916 2.877414 1.456630 2.438150 3.959623 0.000000 6.989491 5.722003 4.926739 5.929132 7.082735 7.993995 7.944336 5.961017 7.012049 3.508587 2.925875 4.014512 4.250907 3.892112 5.443176 6.146854 5.910341 3.396416 4.718065 5.290021 4.809215 5.750241 4.206204 4.361377 4.972881 6.281825 3.943436 2.824173 2.456104 2.412845 1.452697 3.448285 1.343367 0.000000 6.924071 5.865575 4.966611 5.683620 6.822605 7.620430 7.881154 5.550569 6.451862 3.821658 3.724252 4.807179 5.448260 4.539410 5.903335 6.842056 6.150579 3.453542 4.424716 4.866970 4.487683 5.343909 4.590919 4.851970 5.534851 5.711165 3.003449 3.491113 3.959778 2.198304 3.433735 5.041974 1.082443 2.122702 0.000000 8.034433 6.695081 6.191516 7.341262 8.358049 9.314129 8.877909 7.558038 8.651066 4.875172 3.957750 4.543393 4.048664 4.629227 6.046490 6.294802 6.685015 5.087352 6.408375 7.019888 6.532953 7.412300 5.350402 5.337268 5.700820 8.024081 6.275329 4.163745 2.811043 4.680702 1.878034 2.955619 4.119313 2.847176 4.967977 0.000000 7.545674 6.234937 5.619392 6.712630 7.778844 8.716787 8.434158 6.868359 7.944233 4.270701 3.477434 4.259667 4.443400 3.876794 5.739615 6.434942 6.056864 4.372228 5.704642 6.319895 5.843886 6.762873 5.273007 5.359325 6.042621 7.296629 4.819483 3.905217 3.405226 3.408795 2.183435 4.305343 2.110084 1.082573 2.462041 2.904747 0.000000 0.2762416 0.1646166 0.1143578 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 108 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 1.47D-01 1.09D-01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 1.80D-02 2.03D-02. 108 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 4.07D-04 4.62D-03. 108 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 3.58D-06 3.08D-04. 108 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 2.98D-08 1.54D-05. 108 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 1.65D-10 1.10D-06. 106 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 7.45D-13 6.70D-08. 30 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 2.98D-15 4.67D-09. 1 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 2.94D-16 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 785 with 114 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 6 6 6 6 7 1 1 6 8 6 7 6 1 1 6 1 1 6 6 7 6 1 6 1 1 1 16 6 6 6 6 1 6 6 1 35 1 0.021079950 0.003733990 -0.012762835 -0.000265690 -0.074480041 0.012398536 0.097697483 0.005271768 -0.030050088 -0.041016220 0.033702562 0.020804081 -0.010504522 -0.009665885 0.001701320 -0.008340826 0.005099859 0.001295173 -0.010301067 0.000369512 0.003165911 -0.070746076 0.085444558 0.004186717 0.056647909 -0.016557100 -0.013417311 -0.004716924 -0.072837961 -0.001138483 -0.018662786 0.026773783 0.022478457 -0.042493642 0.014389984 -0.029064800 0.013181450 -0.001441527 -0.006332573 0.004839995 0.003856520 0.015644280 0.001741488 0.023503386 0.018451988 -0.000549596 -0.005441436 -0.015195699 -0.000496754 -0.013129609 0.006111798 0.099042859 -0.035948483 -0.031800784 -0.094525331 0.077853266 -0.013867182 0.032200044 -0.075087301 0.031441522 -0.003617492 -0.023147965 -0.025378732 0.001040733 0.012307611 0.002495371 -0.023192869 0.000285509 0.018150849 0.012881461 0.010671821 0.001100883 -0.010165004 0.000329446 -0.011596195 -0.021587354 0.008273179 0.004630715 0.006616933 0.021900663 0.018979374 -0.012469964 -0.029979961 0.069094276 0.021705196 0.006097083 0.041134200 -0.047726662 0.064962372 -0.121364780 -0.002466141 0.016364641 0.036155660 0.000025883 0.001795437 -0.009029311 0.075640578 -0.075569246 0.013200803 -0.020981117 0.011190253 -0.044721463 0.004457571 -0.000405542 0.010185607 -0.011598345 0.008019086 0.013080360 0.007624848 -0.008504231 -0.000167645 0.121364780 0.034607035 8 -3905.14349042 PT111809.800S 2025-08-15T22:20:33.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 9 10 11 12 15 18 19 20 21 23 27 28 29 30 31 33 34 36 C C C C N C O C N C C C C N C C S C C C C C C Br 0.316945 -0.162288 -0.105065 0.261489 -0.203473 0.316901 -0.341305 0.310958 -0.409870 0.203768 0.081523 -0.170921 0.215328 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3.63648 3.70070 3.70832 3.73850 3.77059 3.83913 3.88200 3.89399 3.90705 3.97782 3.99814 4.00999 4.02858 4.05443 4.06557 4.17569 4.18357 4.21437 4.21815 4.27222 4.29761 4.40942 4.42604 4.59063 4.63144 4.64733 4.75430 4.83714 4.89325 4.90038 5.04452 5.05365 5.11043 5.65980 6.56041 7.46438 7.51822 7.62280 7.89072 17.31709 17.44001 17.53918 23.45567 23.50049 23.65588 23.71715 23.75527 23.77539 23.78638 23.79677 23.81588 23.85411 23.87092 23.91114 23.92734 23.98700 24.04140 24.11435 24.12053 24.16348 35.55523 35.59130 35.65923 48.09756 49.97126 189.15501 290.60265 290.66120 290.793391020 .61273 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 C C C C N H H C O C N C H H C H H C C N C H C H H H S C C C C H C C H Br H 0.146153 -0.098492 -0.162585 0.206946 -0.492941 0.293740 0.168728 0.330135 -0.330333 0.279067 -0.393341 -0.150981 0.184392 0.180121 -0.296337 0.189091 0.188582 -0.151670 0.332672 -0.403677 -0.335458 0.238092 -0.128389 0.230865 0.213119 0.314029 0.358258 -0.155028 0.043697 -0.236438 -0.184035 0.174914 0.003310 -0.006829 0.175600 0.094934 0.180092 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 390.960 -92.541 384.089 -27.959 7.050 259.313 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 20.2621 11.1181 -1.8530 23.1862 -35.6887 -82.0761 -143.4945 58.0570 -11.9064 -15.0540 51.3977 5.0103 -56.4080 58.0570 -11.9064 -15.0540 -1502.1824 -579.3805 164.6243 -419.8593 -28.9698 15.4136 -678.1934 -280.4557 -14.9158 -60.2706 -22060.2151 -5752.7645 -1208.9138 -3238.2297 1371.5593 -3070.1768 -44.6901 1427.6260 310.4402 -4378.9253 -4255.7074 -1386.1929 -87.3649 166.6778 -1364.0157 0 -3905.1434904 5.105E-9 0.004141 38.2129464,3.7250483,-41.9379947,43.1639556,-8.8521344,-11.1922923 C01 [X(C18H13Br1N3O1S1)] -1.5956891 0.6699726 0.2501532 0.000002894 0.000000614 0.000001233 -0.000003579 -0.000002630 0.000003178 -0.000005656 -0.000008171 0.000005265 -0.000001210 0.000002158 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AuxInfo=1/0/N:34,15,33,12,29,23,1,2,31,21,3,4,8,10,19,28,30,18,36,11,5,20,9,27/CRV:1.3,3.3,5.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,20.2,23.1/rA:37nC3C3C3C3NHHC3O1C3N2CHHCHHCC3NCHCHHHSCC3CC3HC3C3HBrH/rB:s1;s2;s3;s1s4;s5;s1;s4;s8;s3;s10;s11;s12;s12;s2s12;s15;s15;s10;s8s18;s19;s20;s21;s21;s23;s23;s20;s21;s18s23;s28;s18s27s28;s29;s29;s30;s31s33;s33;s31;s34;/rC:1.253,-.637,.553;2.6239,-.6352,.327;2.9731,.6984,.1303;1.8401,1.4827,.2306;.7928,.6441,.493;-.1658,.9361,.6184;.5775,-1.4549,.75;1.8781,2.8939,.0515;.9803,3.7029,.1045;4.3321,1.1472,-.1388;5.2981,.3283,-.2171;5.0888,-1.1109,-.032;5.5062,-1.5715,-.9303;5.7703,-1.3893,.7752;3.6697,-1.7059,.2537;3.4141,-2.4196,-.5314;3.6973,-2.267,1.1893;4.4604,2.6176,-.3074;3.3004,3.4057,-.2663;3.3119,4.7066,-.4708;4.5522,5.3819,-.7323;4.3837,6.4404,-.9053;5.274,4.6594,-1.8754;6.1433,5.2478,-2.1773;4.6162,4.5159,-2.7344;2.4278,5.1939,-.3257;5.6235,5.1417,.7493;5.7768,3.3711,-1.2766;6.6203,2.4464,-2.015;5.9576,3.4986,.1627;7.5662,1.763,-1.3436;6.4956,2.3508,-3.0858;6.9716,2.6935,.8301;7.7537,1.889,.0914;7.1116,2.7995,1.8982;8.6892,.5573,-2.2448;8.5426,1.3117,.5565; Gaussian 16 GINC-EXP-3-34 APOTLURI1 Title Card Required ES64L-G16RevC.01 RM062X 6-311G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311G(d,p) 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 0 386.18109999999984 AuxInfo=1/0/N:34,15,33,12,29,23,1,2,31,21,3,4,8,10,19,28,30,18,36,11,5,20,9,27/CRV:1.3,3.3,5.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,20.2,23.1/rA:37nC3C3C3C3NHHC3O1C3N2CHHCHHCC3NCHCHHHSCC3CC3HC3C3HBrH/rB:s1;s2;s3;s1s4;s5;s1;s4;s8;s3;s10;s11;s12;s12;s2s12;s15;s15;s10;s8s18;s19;s20;s21;s21;s23;s23;s20;s21;s18s23;s28;s18s27s28;s29;s29;s30;s31s33;s33;s31;s34;/rC:1.253,-.637,.553;2.6239,-.6352,.327;2.9731,.6984,.1303;1.8401,1.4827,.2306;.7928,.6441,.493;-.1658,.9361,.6184;.5775,-1.4549,.75;1.8781,2.8939,.0515;.9803,3.7029,.1045;4.3321,1.1472,-.1388;5.2981,.3283,-.2171;5.0888,-1.1109,-.032;5.5062,-1.5715,-.9303;5.7703,-1.3893,.7752;3.6697,-1.7059,.2537;3.4141,-2.4196,-.5314;3.6973,-2.267,1.1893;4.4604,2.6176,-.3074;3.3004,3.4057,-.2663;3.3119,4.7066,-.4708;4.5522,5.3819,-.7323;4.3837,6.4404,-.9053;5.274,4.6594,-1.8754;6.1433,5.2478,-2.1773;4.6162,4.5159,-2.7344;2.4278,5.1939,-.3257;5.6235,5.1417,.7493;5.7768,3.3711,-1.2766;6.6203,2.4464,-2.015;5.9576,3.4986,.1627;7.5662,1.763,-1.3436;6.4956,2.3508,-3.0858;6.9716,2.6935,.8301;7.7537,1.889,.0914;7.1116,2.7995,1.8982;8.6892,.5573,-2.2448;8.5426,1.3117,.5565; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 8 8 10 10 11 12 12 12 15 15 18 18 18 19 20 20 21 21 21 23 23 23 27 28 28 29 29 30 31 31 33 33 34 2 5 7 3 15 4 10 5 8 6 9 19 11 18 12 13 14 15 16 17 19 28 30 20 21 26 22 23 27 24 25 28 30 29 30 31 32 33 34 36 34 35 37 1.3895 1.3626 1.0789 1.3926 1.4985 1.3816 1.4563 1.3671 1.423 1.0099 1.2097 1.5446 1.2688 1.4856 1.4661 1.0923 1.0925 1.5651 1.0914 1.0913 1.403 1.8 1.7997 1.3169 1.4362 1.0199 1.0857 1.5329 1.844 1.0923 1.0914 1.507 1.7764 1.4532 1.4562 1.3463 1.0822 1.4566 1.4527 1.878 1.3434 1.0824 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 4 4 9 3 3 11 10 11 11 11 13 13 14 2 2 2 12 12 16 10 10 10 19 19 8 8 18 19 19 21 20 20 20 22 22 23 21 21 21 24 24 25 21 18 18 23 23 29 28 28 31 18 18 27 27 28 29 29 34 30 30 34 31 31 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 10 10 10 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 27 28 28 28 28 28 29 29 29 30 30 30 30 30 31 31 31 33 33 33 34 34 34 5 7 7 3 15 15 4 10 10 5 8 8 4 6 6 9 19 19 11 18 18 12 13 14 15 14 15 15 12 16 17 16 17 17 19 28 30 28 30 18 20 20 21 26 26 22 23 27 23 27 27 24 25 28 25 28 28 30 23 29 29 30 30 31 32 32 27 33 28 33 33 34 36 36 34 35 35 33 37 37 108.9568 130.4195 120.6237 105.7604 134.0789 120.1575 109.1333 123.7258 127.1407 107.0963 122.1351 130.7607 109.0527 125.9428 125.0042 129.6338 112.2762 118.0878 121.5336 113.988 124.4785 121.1385 104.8083 104.7334 121.7149 105.1787 109.6514 109.5016 111.7224 109.8152 110.0648 109.2449 109.2134 106.6437 118.7696 122.5866 121.7833 112.6633 113.9032 125.5362 111.5517 122.8948 120.0213 116.2501 123.3563 110.6974 108.7084 107.1088 114.443 110.1929 105.3185 109.0827 111.4121 105.2899 109.4528 107.7464 113.668 87.9646 109.136 115.5795 122.3877 111.0582 119.0736 118.5129 119.4823 121.9719 112.4938 115.3575 112.5829 119.398 119.3992 122.6363 120.445 116.9046 118.9678 119.2136 121.7313 121.3331 118.1749 120.4917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 7 7 2 2 7 7 1 1 15 15 1 1 1 3 3 3 2 2 10 10 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 3 18 3 3 3 11 11 11 10 10 10 11 11 11 13 13 13 14 14 14 10 10 28 28 30 30 10 10 19 19 10 10 19 19 8 8 18 18 19 19 19 26 26 26 20 20 20 22 22 22 27 27 27 20 22 23 21 21 21 24 24 24 25 25 25 21 21 21 18 18 23 23 30 30 23 23 29 29 28 28 32 32 18 18 27 27 28 28 29 29 36 36 30 30 35 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 30 30 31 31 31 31 33 33 33 33 2 2 2 2 5 5 5 5 3 3 3 3 15 15 15 15 15 15 4 4 4 4 10 10 10 10 5 5 5 5 8 8 8 8 19 19 19 19 11 11 18 18 18 18 18 18 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 28 28 28 28 30 30 30 30 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 29 29 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 34 34 3 15 3 15 4 6 4 6 4 10 4 10 12 16 17 12 16 17 5 8 5 8 11 18 11 18 1 6 1 6 9 19 9 19 18 20 18 20 12 12 19 28 30 19 28 30 13 14 15 2 16 17 2 16 17 2 16 17 8 20 8 20 8 20 23 29 23 29 27 33 27 33 21 26 21 26 22 23 27 22 23 27 24 25 28 24 25 28 24 25 28 30 30 30 18 29 30 18 29 30 18 29 30 18 28 33 31 32 31 32 31 32 27 33 27 33 34 36 34 36 34 35 34 35 34 35 33 37 33 37 31 37 31 37 0.09 -179.2379 -179.978 0.694 0.0439 179.8943 -179.8959 -0.0454 -0.1904 179.9266 179.2512 -0.6318 -179.8853 58.7365 -58.3751 0.8627 -120.5155 122.3729 0.2192 -178.8612 -179.9029 1.0167 0.3204 -179.7367 -179.541 0.4019 -0.1614 179.9864 178.8105 -1.0417 179.7835 0.3531 0.944 -178.4865 -3.4811 178.002 177.0161 -1.5009 -0.336 179.7273 -3.255 -154.0244 148.8749 176.686 25.9166 -31.1841 125.5899 -123.9501 0.6805 -0.9009 120.8069 -122.902 -123.5645 -1.8568 114.4344 121.5119 -116.7804 -0.4892 5.0417 -176.6011 158.562 -23.0808 -149.1953 29.1619 149.5 6.8751 -2.8632 -145.4881 -147.2188 -5.5732 6.1524 147.798 177.6913 4.4617 -0.8715 -174.101 178.4001 51.8906 -61.4424 -8.8723 -135.3818 111.2852 171.8394 50.8968 -72.7605 47.5198 -73.4228 162.9199 -73.6539 165.4035 41.7462 77.7944 -161.7266 -37.818 45.8263 -174.5945 -25.1813 162.1443 -58.2765 91.1367 -76.3855 63.1937 -147.3931 -48.1672 24.2687 171.8948 -77.3701 104.6766 145.4057 -32.5476 -1.6843 -179.6376 -3.2735 -150.8992 147.2782 -0.3475 1.5656 -179.8421 179.4652 -1.9424 78.3285 -105.0086 -142.8229 33.8399 2.6035 179.2663 0.7591 -179.466 -177.8801 1.8949 -2.8349 177.3953 -179.4102 0.82 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00167 0.00381 0.00490 0.00644 0.00722 0.00817 0.00860 0.00954 0.01026 0.01194 0.01434 0.01593 0.01640 0.01773 0.01811 0.01848 0.01877 0.02033 0.02345 0.02499 0.02864 0.02972 0.03360 0.03554 0.03783 0.03976 0.04147 0.04389 0.04643 0.04918 0.04955 0.05159 0.05586 0.06228 0.06323 0.07368 0.07817 0.07839 0.08984 0.10071 0.10247 0.10488 0.10720 0.11050 0.11283 0.11613 0.11727 0.12172 0.12792 0.13285 0.14088 0.14670 0.15521 0.15908 0.16482 0.16758 0.18590 0.19265 0.19411 0.20005 0.20777 0.21476 0.21700 0.23247 0.23755 0.24614 0.24995 0.25920 0.26198 0.27680 0.30305 0.30977 0.31473 0.32283 0.33269 0.33474 0.33501 0.33801 0.33891 0.34290 0.34332 0.34638 0.34838 0.34904 0.35395 0.35986 0.36665 0.36841 0.36890 0.36925 0.37217 0.37944 0.39791 0.41947 0.43754 0.45499 0.47767 0.52900 0.53516 0.54955 0.56320 0.69353 0.87222 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 D57 D58 D54 D55 D56 1 0.27999 0.27987 0.27851 0.27839 0.27817 D53 D51 D52 D50 D49 Angle between quadratic step and forces= 71.07 degrees. 1 2 1 0.00018063 0.00000002 0.00000000 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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-2.36272 1.94243 2.99917 0.88833 -1.26993 0.82939 -1.28146 2.84347 -1.28548 2.88686 0.72860 1.35778 -2.82264 -0.66003 0.79982 -3.04741 -0.43950 2.82992 -1.01730 1.59060 -1.33322 1.10274 -2.57254 -0.84070 0.42355 3.00012 -1.35038 1.82692 2.53791 -0.56797 -0.02945 -3.13533 -0.05712 -2.63369 2.57066 -0.00591 0.02727 -3.13886 3.13222 -0.03391 1.36695 -1.83280 -2.49289 0.59055 0.04530 3.12874 0.01331 -3.13226 -3.10456 0.03306 -0.04944 3.09622 -3.13136 0.01430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.001117 0.000181 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.147671e-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 2 2 3 3 4 4 5 8 8 10 10 11 12 12 12 15 15 18 18 18 19 20 20 21 21 21 23 23 23 27 28 28 29 29 30 31 31 33 33 34 2 5 7 3 15 4 10 5 8 6 9 19 11 18 12 13 14 15 16 17 19 28 30 20 21 26 22 23 27 24 25 28 30 29 30 31 32 33 34 36 34 35 37 1.3895 1.3626 1.0789 1.3926 1.4985 1.3816 1.4563 1.3671 1.423 1.0099 1.2097 1.5446 1.2688 1.4856 1.4661 1.0923 1.0925 1.5651 1.0914 1.0913 1.403 1.8 1.7997 1.3169 1.4362 1.0199 1.0857 1.5329 1.844 1.0923 1.0914 1.507 1.7764 1.4532 1.4562 1.3463 1.0822 1.4566 1.4527 1.878 1.3434 1.0824 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0009|-DE/DX = -0.0182|-DE/DX = -0.0133|-DE/DX = -0.0012|-DE/DX = -0.0021|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0037|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 4 4 9 3 3 11 10 11 11 11 13 13 14 2 2 2 12 12 16 10 10 10 19 19 8 8 18 19 19 21 20 20 20 22 22 23 21 21 21 24 24 25 21 18 18 23 23 29 28 28 31 18 18 27 27 28 29 29 34 30 30 34 31 31 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 10 10 10 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 27 28 28 28 28 28 29 29 29 30 30 30 30 30 31 31 31 33 33 33 34 34 34 5 7 7 3 15 15 4 10 10 5 8 8 4 6 6 9 19 19 11 18 18 12 13 14 15 14 15 15 12 16 17 16 17 17 19 28 30 28 30 18 20 20 21 26 26 22 23 27 23 27 27 24 25 28 25 28 28 30 23 29 29 30 30 31 32 32 27 33 28 33 33 34 36 36 34 35 35 33 37 37 108.9568 130.4195 120.6237 105.7604 134.0789 120.1575 109.1333 123.7258 127.1407 107.0963 122.1351 130.7607 109.0527 125.9428 125.0042 129.6338 112.2762 118.0878 121.5336 113.988 124.4785 121.1385 104.8083 104.7334 121.7149 105.1787 109.6514 109.5016 111.7224 109.8152 110.0648 109.2449 109.2134 106.6437 118.7696 122.5866 121.7833 112.6633 113.9032 125.5362 111.5517 122.8948 120.0213 116.2501 123.3563 110.6974 108.7084 107.1088 114.443 110.1929 105.3185 109.0827 111.4121 105.2899 109.4528 107.7464 113.668 87.9646 109.136 115.5795 122.3877 111.0582 119.0736 118.5129 119.4823 121.9719 112.4938 115.3575 112.5829 119.398 119.3992 122.6363 120.445 116.9046 118.9678 119.2136 121.7313 121.3331 118.1749 120.4917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0014|-DE/DX = -0.0013|-DE/DX = 0.0009|-DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = -0.0022|-DE/DX = 0.0011|-DE/DX = 0.0011|-DE/DX = 0.0006|-DE/DX = -0.0017|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0016|-DE/DX = -0.0006|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0017|-DE/DX = 0.0002|-DE/DX = 0.0008|-DE/DX = -0.0009|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002 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 5 5 7 7 2 2 7 7 1 1 15 15 1 1 1 3 3 3 2 2 10 10 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 3 18 3 3 3 11 11 11 10 10 10 11 11 11 13 13 13 14 14 14 10 10 28 28 30 30 10 10 19 19 10 10 19 19 8 8 18 18 19 19 19 26 26 26 20 20 20 22 22 22 27 27 27 20 22 23 21 21 21 24 24 24 25 25 25 21 21 21 18 18 23 23 30 30 23 23 29 29 28 28 32 32 18 18 27 27 28 28 29 29 36 36 30 30 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 30 30 31 31 31 31 33 33 33 2 2 2 2 5 5 5 5 3 3 3 3 15 15 15 15 15 15 4 4 4 4 10 10 10 10 5 5 5 5 8 8 8 8 19 19 19 19 11 11 18 18 18 18 18 18 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 28 28 28 28 30 30 30 30 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 29 29 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 34 3 15 3 15 4 6 4 6 4 10 4 10 12 16 17 12 16 17 5 8 5 8 11 18 11 18 1 6 1 6 9 19 9 19 18 20 18 20 12 12 19 28 30 19 28 30 13 14 15 2 16 17 2 16 17 2 16 17 8 20 8 20 8 20 23 29 23 29 27 33 27 33 21 26 21 26 22 23 27 22 23 27 24 25 28 24 25 28 24 25 28 30 30 30 18 29 30 18 29 30 18 29 30 18 28 33 31 32 31 32 31 32 27 33 27 33 34 36 34 36 34 35 34 35 34 35 33 37 33 37 31 37 31 0.09 -179.2379 -179.978 0.694 0.0439 179.8943 -179.8959 -0.0454 -0.1904 179.9266 179.2512 -0.6318 -179.8853 58.7365 -58.3751 0.8627 -120.5155 122.3729 0.2192 -178.8612 -179.9029 1.0167 0.3204 -179.7367 -179.541 0.4019 -0.1614 179.9864 178.8105 -1.0417 179.7835 0.3531 0.944 -178.4865 -3.4811 178.002 177.0161 -1.5009 -0.336 179.7273 -3.255 -154.0244 148.8749 176.686 25.9166 -31.1841 125.5899 -123.9501 0.6805 -0.9009 120.8069 -122.902 -123.5645 -1.8568 114.4344 121.5119 -116.7804 -0.4892 5.0417 -176.6011 158.562 -23.0808 -149.1953 29.1619 149.5 6.8751 -2.8632 -145.4881 -147.2188 -5.5732 6.1524 147.798 177.6913 4.4617 -0.8715 -174.101 178.4001 51.8906 -61.4424 -8.8723 -135.3818 111.2852 171.8394 50.8968 -72.7605 47.5198 -73.4228 162.9199 -73.6539 165.4035 41.7462 77.7944 -161.7266 -37.818 45.8263 -174.5945 -25.1813 162.1443 -58.2765 91.1367 -76.3855 63.1937 -147.3931 -48.1672 24.2687 171.8948 -77.3701 104.6766 145.4057 -32.5476 -1.6843 -179.6376 -3.2735 -150.8992 147.2782 -0.3475 1.5656 -179.8421 179.4652 -1.9424 78.3285 -105.0086 -142.8229 33.8399 2.6035 179.2663 0.7591 -179.466 -177.8801 1.8949 -2.8349 177.3953 -179.4102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0012|-DE/DX = -0.0014|-DE/DX = 0.0001|-DE/DX = 0.0012|-DE/DX = -0.0014|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0018|-DE/DX = -0.0018|-DE/DX = 0.0018|-DE/DX = 0.0018|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0011|-DE/DX = 0.0012|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0021|-DE/DX = -0.0012|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0011|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0015|-DE/DX = -0.0012|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0023|-DE/DX = -0.0022|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.001|-DE/DX = 0.0011|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0008 1 6-311G(d,p) (5D, 7F) 37 37 37 1.00e+00 60 F 0.000000 1.389476 0.000000 2.218328 1.392559 0.000000 2.223043 2.260375 1.381609 0.000000 1.362612 2.239969 2.210969 1.367114 0.000000 2.119453 3.215098 3.185533 2.114916 1.009897 0.000000 1.078883 2.244677 3.280199 3.239382 2.125660 2.507429 0.000000 3.620723 3.617575 2.454662 1.423014 2.536594 2.886470 4.592565 0.000000 4.371512 4.644360 3.605365 2.384176 3.089013 3.038486 5.213618 1.209663 0.000000 3.625366 2.512350 1.456282 2.541497 3.630339 4.566122 4.653812 3.018197 4.222026 0.000000 4.229425 2.894058 2.379767 3.672987 4.571876 5.560756 5.137981 4.283803 5.489507 1.268791 0.000000 3.909023 2.535889 2.788582 4.165309 4.670299 5.676665 4.591441 5.133624 6.330159 2.383898 1.466069 0.000000 4.600342 3.280960 3.562826 4.910776 5.399149 6.392031 5.208476 5.836653 7.026599 3.065293 2.039893 1.092337 0.000000 4.584894 3.266312 3.549429 4.898058 5.384223 6.377252 5.193204 5.832515 7.023074 3.055687 2.038989 1.092458 1.735385 0.000000 2.659476 1.498461 2.506237 3.676300 3.722464 4.671702 3.141797 4.940533 6.042347 2.955148 2.647856 1.565055 2.189164 2.187329 0.000000 3.004037 2.131994 3.217837 4.276238 4.160213 5.039752 3.258644 5.561698 6.619102 3.703909 3.346523 2.183265 2.292390 2.884490 1.091427 0.000000 3.006106 2.135064 3.231093 4.292893 4.170866 5.050761 3.253538 5.589220 6.648218 3.718045 3.358005 2.182790 2.872025 2.288916 1.091334 1.750581 0.000000 4.649772 3.788912 2.467146 2.905727 4.241066 5.008605 5.725389 2.621711 3.668578 1.485592 2.439444 3.791115 4.362351 4.352336 4.430862 5.149590 5.165479 0.000000 4.605083 4.139891 2.755683 2.465200 3.806700 4.346942 5.663261 1.544616 2.368239 2.486300 3.669315 4.863457 5.484424 5.493349 5.151239 5.832453 5.869960 1.403003 0.000000 5.817389 5.444737 4.067163 3.612733 4.876365 5.243805 6.850692 2.369526 2.602874 3.717616 4.814477 6.098656 6.666372 6.689997 6.463228 7.127214 7.178902 2.389501 1.316947 0.000000 6.983173 6.406754 5.017259 4.846289 6.171016 6.621855 8.045982 3.735702 4.034586 4.281796 5.134321 6.552517 7.021360 7.043119 7.210289 7.886676 7.932860 2.798309 2.385303 1.436208 0.000000 7.875169 7.394593 6.002726 5.686741 6.960393 7.301835 8.919835 4.446504 4.482977 5.348682 6.218347 7.634284 8.090189 8.127145 8.259257 8.920753 8.982107 3.870045 3.285023 2.084118 1.085669 0.000000 7.079423 6.317176 5.000644 5.130150 6.466334 7.047946 8.144615 4.285143 4.824015 4.029716 4.637805 6.060434 6.306430 6.622562 6.901003 7.441622 7.736549 2.699929 2.838369 2.413498 1.532945 2.214928 0.000000 8.124118 7.298467 6.006003 6.204154 7.546706 8.137045 9.190951 5.357302 5.852374 4.924514 5.362689 6.793184 6.961583 7.273711 7.770600 8.303401 8.590099 3.639600 3.889420 3.349890 2.153550 2.477217 1.092263 0.000000 6.976464 6.314708 5.047713 5.069338 6.326564 6.850075 8.006408 4.229603 4.684036 4.262167 4.933367 6.259965 6.411170 6.965635 6.966729 7.375581 7.889755 3.085149 3.009243 2.619404 2.182358 2.665261 1.091411 1.782761 0.000000 6.012675 5.868851 4.551352 3.798419 4.903497 5.074135 6.984835 2.394703 2.122171 4.476320 5.650205 6.849676 7.457379 7.464754 7.034592 7.679896 7.718352 3.281636 1.990631 1.019881 2.171090 2.390652 3.284539 4.151657 3.324222 0.000000 7.247992 6.522905 5.210595 5.288765 6.605263 7.156789 8.305242 4.423486 4.903565 4.290968 4.920232 6.323896 6.921114 6.532691 7.138085 7.980911 7.667676 2.973294 3.072747 2.649766 1.843999 2.441536 2.691435 2.974265 3.679989 3.372035 0.000000 6.314861 5.344403 4.121064 4.618996 5.950492 6.695865 7.377657 4.146262 5.002391 2.885714 3.257356 4.702193 4.962083 5.183705 5.705900 6.298387 6.495649 1.800000 2.674803 2.916941 2.416499 3.391064 1.507030 2.113679 2.186978 3.929705 2.694937 0.000000 6.701566 5.563534 4.578219 5.368602 6.595359 7.434202 7.705914 5.192242 6.154723 3.231729 3.076939 4.351171 4.308346 4.818782 5.576296 6.013252 6.405375 2.758721 3.873007 4.293988 3.813091 4.710163 2.594040 2.846285 2.969255 5.289545 3.987429 1.453194 0.000000 6.276095 5.313086 4.092595 4.584997 5.910387 6.653581 7.336730 4.125574 4.981830 2.874417 3.260391 4.694738 5.206199 4.929678 5.685907 6.478932 6.277390 1.799688 2.693231 2.976632 2.514578 3.503121 2.443098 2.927408 3.350759 3.946149 1.776358 1.456201 2.507768 0.000000 7.015273 5.741807 4.939846 5.945128 7.106627 8.019785 7.973673 5.964858 7.016681 3.505690 2.910622 4.014623 3.941256 4.201374 5.455928 5.949257 6.133948 3.383781 4.696390 5.246452 4.749148 5.674342 3.731719 3.855268 4.267898 6.261784 4.423785 2.406702 1.346321 2.805150 0.000000 7.046490 5.962657 5.047913 5.781482 6.945692 7.752196 8.013734 5.608838 6.513418 3.848891 3.708649 4.825745 4.583588 5.424123 5.966101 6.227094 6.887032 3.454378 4.389982 4.745929 4.301615 5.093127 2.878709 3.056512 2.888485 5.678756 4.822634 2.197956 1.082230 3.487104 2.127628 0.000000 6.623624 5.498734 4.523090 5.306398 6.518581 7.353654 7.622373 5.156568 6.118910 3.208881 3.080861 4.331554 4.841210 4.256269 5.530806 6.376060 5.954628 2.757902 3.897078 4.374739 3.939809 4.873160 3.750511 4.031706 4.644869 5.313568 2.795977 2.514916 2.877414 1.456630 2.438150 3.959623 0.000000 6.989491 5.722003 4.926739 5.929132 7.082735 7.993995 7.944336 5.961017 7.012049 3.508587 2.925875 4.014512 4.250907 3.892112 5.443176 6.146854 5.910341 3.396416 4.718065 5.290021 4.809215 5.750241 4.206204 4.361377 4.972881 6.281825 3.943436 2.824173 2.456104 2.412845 1.452697 3.448285 1.343367 0.000000 6.924071 5.865575 4.966611 5.683620 6.822605 7.620430 7.881154 5.550569 6.451862 3.821658 3.724252 4.807179 5.448260 4.539410 5.903335 6.842056 6.150579 3.453542 4.424716 4.866970 4.487683 5.343909 4.590919 4.851970 5.534851 5.711165 3.003449 3.491113 3.959778 2.198304 3.433735 5.041974 1.082443 2.122702 0.000000 8.034433 6.695081 6.191516 7.341262 8.358049 9.314129 8.877909 7.558038 8.651066 4.875172 3.957750 4.543393 4.048664 4.629227 6.046490 6.294802 6.685015 5.087352 6.408375 7.019888 6.532953 7.412300 5.350402 5.337268 5.700820 8.024081 6.275329 4.163745 2.811043 4.680702 1.878034 2.955619 4.119313 2.847176 4.967977 0.000000 7.545674 6.234937 5.619392 6.712630 7.778844 8.716787 8.434158 6.868359 7.944233 4.270701 3.477434 4.259667 4.443400 3.876794 5.739615 6.434942 6.056864 4.372228 5.704642 6.319895 5.843886 6.762873 5.273007 5.359325 6.042621 7.296629 4.819483 3.905217 3.405226 3.408795 2.183435 4.305343 2.110084 1.082573 2.462041 2.904747 0.000000 0.2762416 0.1646166 0.1143578 1 -3905.14349042 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 2.37D+02 5.88D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 3.57D+01 7.88D-01. 111 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 8.06D-01 1.26D-01. 111 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 1.32D-02 1.30D-02. 111 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 1.29D-04 7.45D-04. 111 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 6.97D-07 6.17D-05. 108 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 3.04D-09 3.61D-06. 23 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 1.18D-11 1.97D-07. 3 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 4.85D-14 1.80D-08. 3 vectors produced by pass 9 Test12= 4.44D-14 1.00D-09 XBig12= 2.48D-15 2.25D-09. 3 vectors produced by pass 10 Test12= 4.44D-14 1.00D-09 XBig12= 5.10D-15 4.12D-09. 3 vectors produced by pass 11 Test12= 4.44D-14 1.00D-09 XBig12= 1.51D-15 2.02D-09. 3 vectors produced by pass 12 Test12= 4.44D-14 1.00D-09 XBig12= 1.54D-15 2.33D-09. 3 vectors produced by pass 13 Test12= 4.44D-14 1.00D-09 XBig12= 1.74D-15 4.41D-09. 2 vectors produced by pass 14 Test12= 4.44D-14 1.00D-09 XBig12= 1.28D-15 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 817 with 114 vectors. Isotropic polarizability for W= 0.000000 244.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.93157 1.94054 1.94446 1.95169 1.97215 1.99412 2.00432 2.00701 2.02599 2.05329 2.06529 2.07951 2.09472 2.10919 2.12052 2.12520 2.12779 2.13274 2.14538 2.16565 2.18564 2.20139 2.20412 2.24371 2.25228 2.27512 2.28044 2.28686 2.30086 2.31572 2.32231 2.33408 2.34587 2.35123 2.35342 2.36423 2.38599 2.38771 2.40488 2.43695 2.44537 2.44816 2.45361 2.47062 2.47844 2.50387 2.50542 2.51517 2.53052 2.53806 2.54886 2.55587 2.56508 2.57399 2.58912 2.59213 2.59756 2.60079 2.60627 2.62478 2.64626 2.65047 2.66163 2.67475 2.68866 2.70693 2.72323 2.72954 2.73607 2.74391 2.75152 2.77487 2.78255 2.79585 2.80509 2.83473 2.83913 2.85330 2.86821 2.87251 2.88402 2.90740 2.91711 2.93158 2.95501 2.98359 2.98739 3.00907 3.03347 3.06675 3.10372 3.11337 3.12547 3.14067 3.17371 3.19290 3.19461 3.22849 3.24061 3.25258 3.27142 3.29552 3.33103 3.33841 3.38228 3.40014 3.42012 3.45383 3.50053 3.51689 3.53536 3.53977 3.55308 3.55996 3.59008 3.61891 3.63648 3.70070 3.70832 3.73850 3.77059 3.83913 3.88200 3.89399 3.90705 3.97782 3.99814 4.00999 4.02858 4.05443 4.06557 4.17569 4.18357 4.21437 4.21815 4.27222 4.29761 4.40942 4.42604 4.59063 4.63144 4.64733 4.75430 4.83714 4.89325 4.90038 5.04452 5.05365 5.11043 5.65980 6.56041 7.46438 7.51822 7.62280 7.89072 17.31709 17.44001 17.53918 23.45567 23.50049 23.65588 23.71715 23.75527 23.77539 23.78638 23.79677 23.81588 23.85411 23.87092 23.91114 23.92734 23.98700 24.04140 24.11435 24.12053 24.16348 35.55523 35.59130 35.65923 48.09756 49.97126 189.15501 290.60265 290.66120 290.793391020 .61273 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 C C C C N H H C O C N C H H C H H C C N C H C H H H S C C C C H C C H Br H 0.146153 -0.098492 -0.162585 0.206946 -0.492941 0.293740 0.168728 0.330135 -0.330334 0.279067 -0.393341 -0.150981 0.184392 0.180121 -0.296337 0.189091 0.188582 -0.151670 0.332672 -0.403677 -0.335458 0.238092 -0.128389 0.230865 0.213119 0.314029 0.358258 -0.155028 0.043697 -0.236438 -0.184035 0.174914 0.003310 -0.006828 0.175600 0.094933 0.180092 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 9 10 11 12 15 18 19 20 21 23 27 28 29 30 31 33 34 36 C C C C N C O C N C C C C N C C S C C C C C C Br 0.314881 -0.098492 -0.162585 0.206946 -0.199202 0.330135 -0.330334 0.279067 -0.393341 0.213532 0.081336 -0.151670 0.332672 -0.089647 -0.097365 0.315594 0.358258 -0.155028 0.218611 -0.236438 -0.184035 0.178909 0.173263 0.094933 1.00000 282.636 -27.285 288.576 -25.908 3.069 162.698 377.034 -70.875 383.922 -15.557 7.503 240.721 -210.3124 -138.6375 -0.0073 -0.0057 -0.0039 9.5066 11.7784 17.9548 37.1884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 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