Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 18-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 40 40 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq Test 246.20199999999988 1 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.001,.8454,.0306;-4.8015,.9526,.0463;4.804,.9388,.0231;-1.2168,-1.2285,-.0423;1.2126,-1.2319,-.0481;-1.1671,.1748,.0088;1.1672,.1715,.0033;-.0031,-1.9229,-.0706;-3.6025,.2105,.0161;3.6026,.2005,-.0014;-2.3721,.872,.0371;2.3742,.8653,.0258;-2.4531,-1.8972,-.0637;2.447,-1.9041,-.0755;-3.6434,-1.1769,-.0345;3.6395,-1.1871,-.0521;-6.0835,.2768,.0249;-4.7673,2.4001,.1131;5.9975,.3788,.6255;4.8647,2.2616,-.5663;.0024,1.8547,.0675;-.0047,-3.0122,-.1105;-2.3517,1.9611,.0766;2.357,1.9544,.0656;-2.4891,-2.9859,-.1034;2.4798,-2.9929,-.1153;-4.6017,-1.6961,-.0512;4.5962,-1.709,-.0733;-6.4183,.1003,1.0471;-6.8132,.8982,-.4942;-5.9832,-.6764,-.4942;-4.7599,2.7156,1.1564;-3.8684,2.7656,-.3834;-5.6479,2.8076,-.3834;5.91,.4199,1.7112;6.112,-.658,.3091;6.868,.9534,.3091;4.8991,3.0106,.2248;5.7594,2.3437,-1.1835;3.9813,2.4253,-1.1835; g16 Output=mol.log NProcShared=64 Mem=1Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,38=5,53=1/2 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-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 remark line goes here Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 9 9 10 10 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 21 9 17 18 10 19 20 6 8 13 7 8 14 11 12 22 11 15 12 16 23 24 15 25 16 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1.3471 1.3472 1.01 1.4104 1.4494 1.4494 1.4103 1.4495 1.4494 1.4051 1.3986 1.4057 1.4051 1.3985 1.4058 1.3924 1.3924 1.09 1.3971 1.3889 1.397 1.389 1.09 1.09 1.3916 1.09 1.3917 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 6 7 9 9 17 10 10 19 6 6 8 7 7 8 1 1 4 1 1 5 4 4 5 2 2 11 3 3 12 6 6 9 7 7 10 4 4 15 5 5 16 9 9 13 10 10 14 2 2 2 29 29 30 2 2 2 32 32 33 3 3 3 35 35 36 3 3 3 38 38 39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 7 21 21 17 18 18 19 20 20 8 13 13 8 14 14 4 11 11 5 12 12 5 22 22 11 15 15 12 16 16 9 23 23 10 24 24 15 25 25 16 26 26 13 27 27 14 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 120.0853 119.9538 119.9609 120.4172 120.4234 119.1564 120.4239 120.4219 119.151 117.7685 120.4474 121.784 117.7749 120.4421 121.783 121.8997 120.0539 118.0463 121.8936 120.0544 118.052 120.5779 119.7131 119.7091 119.9489 120.0882 119.9629 119.9724 120.0637 119.9639 121.6511 119.0031 119.3458 121.6547 119.0016 119.3437 120.3792 120.3157 119.3051 120.3796 120.317 119.3034 119.513 120.1497 120.3373 119.5077 120.153 120.3394 109.4713 109.4711 109.4713 109.4713 109.4712 109.4711 109.4714 109.4712 109.4711 109.4712 109.471 109.4714 109.4712 109.4713 109.4714 109.4715 109.4711 109.4709 109.4715 109.4714 109.4712 109.4713 109.4711 109.4708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 7 7 21 21 6 6 21 21 17 17 18 18 9 9 9 18 18 18 9 9 9 17 17 17 19 19 20 20 10 10 10 20 20 20 10 10 10 19 19 19 8 8 13 13 6 6 13 13 6 6 8 8 8 8 14 14 7 7 14 14 7 7 8 8 1 1 4 4 1 1 5 5 2 2 15 15 2 2 11 11 3 3 16 16 3 3 12 12 4 4 25 25 5 5 26 26 1 1 1 1 1 1 1 1 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 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 6 6 6 6 7 7 7 7 9 9 9 9 17 17 17 17 17 17 18 18 18 18 18 18 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 6 6 6 6 8 8 8 8 13 13 13 13 7 7 7 7 8 8 8 8 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 15 15 15 15 16 16 16 16 4 11 4 11 5 12 5 12 11 15 11 15 29 30 31 29 30 31 32 33 34 32 33 34 12 16 12 16 35 36 37 35 36 37 38 39 40 38 39 40 1 11 1 11 5 22 5 22 15 25 15 25 1 12 1 12 4 22 4 22 16 26 16 26 9 23 9 23 10 24 10 24 6 23 6 23 13 27 13 27 7 24 7 24 14 28 14 28 9 27 9 27 10 28 10 28 0.0018 179.9972 -179.9982 -0.0028 0.0019 179.9973 -179.9981 -0.0027 179.9995 0.0003 -0.6415 179.3593 91.9198 -148.0801 -28.0803 -87.4472 32.5528 152.5527 -89.8722 30.1279 150.128 89.4948 -150.5051 -30.505 149.9839 -29.9946 -30.6679 149.3536 -75.748 44.2523 164.252 104.8955 -135.1042 -15.1044 106.4643 -133.5354 -13.5357 -74.1793 45.8211 165.8207 -0.0083 179.9962 179.9918 -0.0037 0.0113 -179.9888 -179.9888 0.0111 -0.0006 179.9994 179.9994 -0.0006 0.0011 -179.9943 179.9997 0.0043 -0.0079 179.9922 179.9936 -0.0063 -0.0035 179.9963 179.995 -0.0052 -179.9845 0.0153 0.0111 -179.9891 -179.9958 0.004 -0.0003 179.9996 179.9867 -0.0131 -0.0141 179.9861 -179.9914 0.0088 0.0093 -179.9904 -179.9831 0.0171 -0.0046 179.9956 179.9839 -0.0158 0.0054 -179.9943 -0.0022 179.9976 179.9978 -0.0024 -0.0014 179.9983 179.9988 -0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 40 1.00e+00 60 F Berny optimization. local minimum Step number 23 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00109 0.00491 0.00547 0.00666 0.01075 0.01480 0.01668 0.01846 0.02039 0.02065 0.02070 0.02074 0.02101 0.02108 0.02114 0.02123 0.02140 0.02147 0.02162 0.02167 0.02185 0.02198 0.02206 0.02223 0.02263 0.02301 0.02389 0.02560 0.07292 0.07344 0.07406 0.07470 0.07533 0.07586 0.07656 0.07729 0.15557 0.15653 0.15857 0.15980 0.15997 0.15998 0.15999 0.16000 0.16000 0.16001 0.16005 0.16010 0.16020 0.16068 0.16092 0.16143 0.16167 0.16451 0.16515 0.16997 0.22124 0.22417 0.22741 0.23417 0.23631 0.23789 0.24305 0.24487 0.24938 0.24974 0.25044 0.26724 0.29278 0.34376 0.34483 0.34622 0.34735 0.34764 0.34773 0.34794 0.34805 0.34811 0.34813 0.34813 0.34813 0.34815 0.34832 0.34877 0.34888 0.34955 0.35113 0.35357 0.37351 0.38050 0.38357 0.38521 0.38850 0.39348 0.41165 0.41748 0.42257 0.43340 0.44244 0.44680 0.45008 0.45121 0.45726 0.45932 0.45997 0.46846 0.47264 0.49250 0.52180 0.53700 0.54909 0.57980 0.61770 -1.82503713e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.59533 2.59532 1.91500 2.56885 2.76513 2.76052 2.56885 2.76514 2.76052 2.71020 2.64018 2.69238 2.71020 2.64018 2.69237 2.63334 2.63335 2.05384 2.66649 2.72450 2.66651 2.72451 2.04453 2.04458 2.58079 2.05131 2.58079 2.05132 2.04352 2.04351 2.06975 2.05674 2.06992 2.07125 2.07148 2.05642 2.06978 2.06988 2.05674 2.07124 2.05642 2.07150 2.18023 2.05152 2.05143 2.11193 2.09450 2.07674 2.11193 2.09449 2.07675 2.07774 2.04599 2.15945 2.07775 2.04599 2.15945 2.05320 2.10958 2.12041 2.05320 2.10955 2.12044 2.12424 2.07948 2.07947 2.11806 2.10057 2.06456 2.11808 2.10055 2.06456 2.10057 2.07316 2.10945 2.10054 2.07314 2.10951 2.12282 2.06740 2.09296 2.12280 2.06740 2.09298 2.11203 2.09170 2.07946 2.11205 2.09170 2.07943 1.94651 1.89901 1.94673 1.88626 1.89709 1.88634 1.94190 1.94264 1.90525 1.89307 1.88945 1.89007 1.94659 1.94666 1.89902 1.89711 1.88630 1.88627 1.94185 1.90528 1.94267 1.88942 1.89309 1.89009 0.00172 -3.13946 -3.13996 0.00205 -0.00192 3.13929 3.13976 -0.00222 3.13710 -0.00441 0.00103 -3.14048 1.06283 -3.14130 -1.06202 -2.08423 -0.00517 2.07411 -1.05265 1.06095 -3.13683 2.09435 -2.07523 0.01017 -3.13674 0.00484 -0.00027 3.14131 -1.06475 1.06012 3.13927 2.08191 -2.07640 0.00276 1.05124 3.13536 -1.06237 -2.09538 -0.01126 2.07419 -0.00040 3.14078 3.14142 -0.00058 -0.00061 3.14147 3.14074 -0.00037 0.00043 -3.14137 -3.14092 0.00047 0.00079 -3.14041 -3.14104 0.00094 0.00041 3.14152 -3.14093 0.00018 -0.00064 3.14102 3.14071 -0.00082 3.14146 0.00033 0.00030 -3.14083 3.14146 -0.00064 -0.00053 3.14055 -3.14137 -0.00025 0.00014 3.14127 3.14122 -0.00061 -0.00029 3.14106 3.14138 0.00030 -0.00020 -3.14128 -3.14107 0.00085 0.00051 -3.14076 -0.00001 -3.14136 -3.14139 0.00044 -0.00007 3.14119 3.14145 -0.00047 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00004 0.00003 0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.59533 2.59532 1.91500 2.56885 2.76513 2.76052 2.56885 2.76515 2.76052 2.71020 2.64018 2.69237 2.71021 2.64017 2.69237 2.63334 2.63334 2.05384 2.66649 2.72450 2.66651 2.72451 2.04453 2.04458 2.58079 2.05131 2.58079 2.05132 2.04352 2.04351 2.06975 2.05674 2.06992 2.07125 2.07148 2.05642 2.06978 2.06988 2.05674 2.07124 2.05642 2.07150 2.18023 2.05152 2.05143 2.11193 2.09450 2.07674 2.11193 2.09449 2.07675 2.07774 2.04599 2.15945 2.07775 2.04599 2.15945 2.05320 2.10958 2.12041 2.05320 2.10955 2.12044 2.12424 2.07948 2.07947 2.11806 2.10057 2.06456 2.11808 2.10054 2.06456 2.10057 2.07316 2.10945 2.10054 2.07314 2.10951 2.12282 2.06740 2.09296 2.12280 2.06740 2.09298 2.11203 2.09170 2.07946 2.11205 2.09170 2.07943 1.94652 1.89901 1.94673 1.88626 1.89709 1.88634 1.94190 1.94264 1.90525 1.89307 1.88945 1.89007 1.94659 1.94666 1.89902 1.89711 1.88630 1.88627 1.94185 1.90528 1.94267 1.88942 1.89309 1.89009 0.00172 -3.13946 -3.13995 0.00205 -0.00192 3.13929 3.13976 -0.00222 3.13710 -0.00441 0.00102 -3.14049 1.06284 -3.14128 -1.06200 -2.08420 -0.00514 2.07413 -1.05265 1.06096 -3.13683 2.09435 -2.07523 0.01016 -3.13673 0.00485 -0.00029 3.14129 -1.06475 1.06013 3.13928 2.08195 -2.07636 0.00279 1.05124 3.13536 -1.06237 -2.09540 -0.01129 2.07417 -0.00040 3.14078 3.14142 -0.00058 -0.00060 3.14147 3.14074 -0.00037 0.00044 -3.14136 -3.14091 0.00047 0.00079 -3.14042 -3.14104 0.00094 0.00041 3.14152 -3.14093 0.00018 -0.00064 3.14103 3.14071 -0.00081 3.14146 0.00033 0.00030 -3.14083 3.14146 -0.00063 -0.00053 3.14056 -3.14137 -0.00025 0.00015 3.14127 3.14122 -0.00061 -0.00029 3.14106 3.14138 0.00030 -0.00020 -3.14128 -3.14108 0.00084 0.00050 -3.14076 -0.00001 -3.14136 -3.14139 0.00044 -0.00007 3.14120 3.14145 -0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000048 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.854283e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 9 9 10 10 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 21 9 17 18 10 19 20 6 8 13 7 8 14 11 12 22 11 15 12 16 23 24 15 25 16 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1.3734 1.3734 1.0134 1.3594 1.4632 1.4608 1.3594 1.4633 1.4608 1.4342 1.3971 1.4247 1.4342 1.3971 1.4247 1.3935 1.3935 1.0868 1.411 1.4417 1.4111 1.4417 1.0819 1.0819 1.3657 1.0855 1.3657 1.0855 1.0814 1.0814 1.0953 1.0884 1.0954 1.0961 1.0962 1.0882 1.0953 1.0953 1.0884 1.0961 1.0882 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 9 9 17 10 10 19 6 6 8 7 7 8 1 1 4 1 1 5 4 4 5 2 2 11 3 3 12 6 6 9 7 7 10 4 4 15 5 5 16 9 9 13 10 10 14 2 2 2 29 29 30 2 2 2 32 32 33 3 3 3 35 35 36 3 3 3 38 38 39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 7 21 21 17 18 18 19 20 20 8 13 13 8 14 14 4 11 11 5 12 12 5 22 22 11 15 15 12 16 16 9 23 23 10 24 24 15 25 25 16 26 26 13 27 27 14 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 124.9181 117.5434 117.5385 121.0046 120.0062 118.9884 121.005 120.0054 118.989 119.046 117.2264 123.7276 119.0461 117.2265 123.7274 117.6398 120.8698 121.4903 117.6398 120.8681 121.492 121.7101 119.1452 119.1447 121.356 120.3537 118.2904 121.3573 120.3524 118.2903 120.3539 118.7834 120.8627 120.3519 118.7819 120.8662 121.6287 118.4533 119.9179 121.6275 118.4535 119.919 121.0103 119.8457 119.144 121.0118 119.8454 119.1428 111.5271 108.8055 111.5394 108.0749 108.6954 108.0791 111.2628 111.305 109.163 108.4648 108.2578 108.293 111.5316 111.5353 108.8057 108.6963 108.0772 108.0752 111.2597 109.1645 111.3069 108.2556 108.4659 108.294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 21 21 6 6 21 21 17 17 18 18 9 9 9 18 18 18 9 9 9 17 17 17 19 19 20 20 10 10 10 20 20 20 10 10 10 19 19 19 8 8 13 13 6 6 13 13 6 6 8 8 8 8 14 14 7 7 14 14 7 7 8 8 1 1 4 4 1 1 5 5 2 2 15 15 2 2 11 11 3 3 16 16 3 3 12 12 4 4 25 25 5 5 26 1 1 1 1 1 1 1 1 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 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 6 6 6 6 7 7 7 7 9 9 9 9 17 17 17 17 17 17 18 18 18 18 18 18 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 6 6 6 6 8 8 8 8 13 13 13 13 7 7 7 7 8 8 8 8 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 15 15 15 15 16 16 16 4 11 4 11 5 12 5 12 11 15 11 15 29 30 31 29 30 31 32 33 34 32 33 34 12 16 12 16 35 36 37 35 36 37 38 39 40 38 39 40 1 11 1 11 5 22 5 22 15 25 15 25 1 12 1 12 4 22 4 22 16 26 16 26 9 23 9 23 10 24 10 24 6 23 6 23 13 27 13 27 7 24 7 24 14 28 14 28 9 27 9 27 10 28 10 0.0986 -179.8778 -179.9062 0.1174 -0.1098 179.868 179.895 -0.1271 179.7427 -0.2528 0.0592 -179.9363 60.8958 -179.983 -60.849 -119.4175 -0.2963 118.8377 -60.3126 60.7882 -179.7273 119.9976 -118.9017 0.5828 -179.7217 0.2774 -0.0155 179.9836 -61.006 60.7404 179.8671 119.2849 -118.9688 0.1579 60.2316 179.6426 -60.8696 -120.0562 -0.6452 118.8426 -0.0229 179.9534 179.9903 -0.0334 -0.0347 179.9927 179.9512 -0.0214 0.0249 -179.987 -179.9612 0.0269 0.0453 -179.9324 -179.9682 0.0541 0.0233 179.9959 -179.9622 0.0104 -0.0365 179.9675 179.9493 -0.0467 179.9926 0.0189 0.0172 -179.9565 179.9925 -0.0364 -0.0305 179.9405 -179.9874 -0.0142 0.0082 179.9814 179.9789 -0.0348 -0.0168 179.9696 179.9877 0.0173 -0.0114 -179.9819 -179.9702 0.0486 0.029 -179.9523 -0.0003 -179.9868 -179.9883 0.0253 -0.0042 179.9772 179.9918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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4.07332 4.10363 4.13879 4.15530 4.18269 4.21097 4.26765 4.40101 4.43563 4.43850 4.46409 4.47574 4.48991 4.52319 4.52979 4.58736 4.77835 4.93485 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 N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.733581 -0.511381 -0.511378 0.080535 0.080546 0.344042 0.344036 -0.098121 0.373009 0.373010 -0.189800 -0.189800 -0.146593 -0.146585 -0.127062 -0.127059 -0.185570 -0.182913 -0.185557 -0.182896 0.305374 0.144832 0.126385 0.126376 0.130293 0.130290 0.125534 0.125520 0.144218 0.140590 0.144111 0.142532 0.142480 0.140341 0.144203 0.144116 0.140587 0.142533 0.140333 0.142472 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0073 2.9507 -0.0543 2.9512 -13.7196 -85.7928 -120.7670 -0.1435 0.4451 -1.9031 59.7068 -12.3663 -47.3405 -0.1435 0.4451 -1.9031 0.5244 -16.1614 -8.7111 -0.3524 73.2602 -5.1832 -0.0346 -4.1256 -1.6898 0.3255 -5993.1837 -1266.7541 -152.3329 3.4823 -4.2872 6.5768 23.9110 -20.2397 39.4455 -1474.6705 -1667.7334 -281.4461 -9.3226 -4.8977 2.6869 0 -824.0261874 7.378E-9 6.03E-7 44.3905707,-9.1940611,-35.1965097,-0.1067094,0.3309114,-1.4149047 C01 [X(C17H20N3)] 0.0023531 0.9857273 -0.0600208 0.000000377 0.000000254 -0.000000332 -0.000000308 0.000000044 -0.000001009 0.000000710 0.000000026 0.000000451 0.000000204 -0.000000100 0.000000909 0.000000138 0.000000179 0.000000742 -0.000000420 -0.000000230 0.000000005 -0.000000446 -0.000000173 0.000000066 -0.000000105 0.000000319 0.000001020 -0.000000113 0.000000135 0.000000389 -0.000000350 0.000000031 -0.000000102 0.000000667 -0.000000284 -0.000000269 -0.000000091 -0.000000143 -0.000000653 0.000000173 0.000000331 0.000001235 -0.000000050 0.000000159 0.000001027 0.000000290 -0.000000477 0.000000946 -0.000000017 0.000000301 0.000000602 -0.000000090 -0.000000318 0.000000579 0.000000010 -0.000000031 -0.000000208 -0.000000599 0.000000245 -0.000000375 -0.000000162 0.000000057 -0.000002165 -0.000000064 -0.000000165 -0.000000828 0.000000046 0.000000081 0.000001757 -0.000000107 -0.000000060 -0.000000836 -0.000000140 -0.000000112 -0.000000779 -0.000000012 0.000000042 0.000001781 0.000000047 0.000000142 0.000001618 -0.000000164 0.000000068 0.000001178 0.000000270 0.000000199 0.000000799 0.000000095 0.000000410 0.000000696 -0.000000004 -0.000000142 -0.000000372 0.000000070 -0.000000589 0.000000684 -0.000000037 0.000000326 -0.000001186 -0.000000080 -0.000000677 -0.000001165 -0.000000053 -0.000000165 -0.000001120 -0.000000050 0.000000602 -0.000000157 0.000000103 -0.000000420 -0.000000173 0.000000090 0.000000099 -0.000000470 0.000000064 0.000000468 -0.000001556 0.000000041 0.000000045 -0.000001310 0.000000070 -0.000000477 -0.000001416 246.20199999999988 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.002,.8147,-.0158;-4.8179,.9473,-.0479;4.8224,.9269,-.0078;-1.2231,-1.2488,.0936;1.2173,-1.2539,.104;-1.2173,.1832,.0136;1.2182,.178,.0238;-.0045,-1.9307,.1371;-3.6493,.2543,-.0028;3.6506,.2389,.0277;-2.4026,.9144,-.0335;2.4069,.9042,-.0137;-2.4926,-1.8948,.1238;2.4838,-1.9053,.1453;-3.6586,-1.1851,.0781;3.6531,-1.2005,.1094;-6.1065,.2546,-.0213;-4.7997,2.4057,-.1313;6.1078,.2287,.0295;4.8111,2.3853,-.0909;.0044,1.8265,-.0708;-.007,-3.0158,.1979;-2.3471,1.9932,-.0942;2.3564,1.9833,-.0753;-2.5203,-2.9782,.1844;2.5064,-2.9888,.2066;-4.6,-1.7167,.1037;4.5919,-1.736,.1433;-6.2324,-.3247,.8996;-6.9035,.9945,-.0664;-6.2189,-.4187,-.8778;-4.293,2.847,.7346;-4.2921,2.7462,-1.0413;-5.823,2.7751,-.1524;6.2246,-.3496,.9523;6.2235,-.4466,-.8251;6.9083,.965,-.0112;4.2981,2.8285,.7704;5.8361,2.7505,-.1021;4.3136,2.7283,-1.0055; Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(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 0 0 0 246.20199999999988 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.002,.8147,-.0158;-4.8179,.9473,-.0479;4.8224,.9269,-.0078;-1.2231,-1.2488,.0936;1.2173,-1.2539,.104;-1.2173,.1832,.0136;1.2182,.178,.0238;-.0045,-1.9307,.1371;-3.6493,.2543,-.0028;3.6506,.2389,.0277;-2.4026,.9144,-.0335;2.4069,.9042,-.0137;-2.4926,-1.8948,.1238;2.4838,-1.9053,.1453;-3.6586,-1.1851,.0781;3.6531,-1.2005,.1094;-6.1065,.2546,-.0213;-4.7997,2.4057,-.1313;6.1078,.2287,.0295;4.8111,2.3853,-.0909;.0044,1.8265,-.0708;-.007,-3.0158,.1979;-2.3471,1.9932,-.0942;2.3564,1.9833,-.0753;-2.5203,-2.9782,.1844;2.5064,-2.9888,.2066;-4.6,-1.7167,.1037;4.5919,-1.736,.1433;-6.2324,-.3247,.8996;-6.9035,.9944,-.0664;-6.2189,-.4187,-.8778;-4.293,2.847,.7346;-4.2921,2.7462,-1.0413;-5.823,2.7751,-.1524;6.2246,-.3496,.9523;6.2235,-.4466,-.8251;6.9083,.965,-.0112;4.2981,2.8285,.7704;5.8361,2.7505,-.1021;4.3136,2.7283,-1.0055; remark line goes here 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 9 9 10 10 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 21 9 17 18 10 19 20 6 8 13 7 8 14 11 12 22 11 15 12 16 23 24 15 25 16 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1.3734 1.3734 1.0134 1.3594 1.4632 1.4608 1.3594 1.4633 1.4608 1.4342 1.3971 1.4247 1.4342 1.3971 1.4247 1.3935 1.3935 1.0868 1.411 1.4417 1.4111 1.4417 1.0819 1.0819 1.3657 1.0855 1.3657 1.0855 1.0814 1.0814 1.0953 1.0884 1.0954 1.0961 1.0962 1.0882 1.0953 1.0953 1.0884 1.0961 1.0882 1.0962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 9 9 17 10 10 19 6 6 8 7 7 8 1 1 4 1 1 5 4 4 5 2 2 11 3 3 12 6 6 9 7 7 10 4 4 15 5 5 16 9 9 13 10 10 14 2 2 2 29 29 30 2 2 2 32 32 33 3 3 3 35 35 36 3 3 3 38 38 39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 7 21 21 17 18 18 19 20 20 8 13 13 8 14 14 4 11 11 5 12 12 5 22 22 11 15 15 12 16 16 9 23 23 10 24 24 15 25 25 16 26 26 13 27 27 14 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 124.9181 117.5434 117.5385 121.0046 120.0062 118.9884 121.005 120.0054 118.989 119.046 117.2264 123.7276 119.0461 117.2265 123.7274 117.6398 120.8698 121.4903 117.6398 120.8681 121.492 121.7101 119.1452 119.1447 121.356 120.3537 118.2904 121.3573 120.3524 118.2903 120.3539 118.7834 120.8627 120.3519 118.7819 120.8662 121.6287 118.4533 119.9179 121.6275 118.4535 119.919 121.0103 119.8457 119.144 121.0118 119.8454 119.1428 111.5271 108.8055 111.5394 108.0749 108.6954 108.0791 111.2628 111.305 109.163 108.4648 108.2578 108.293 111.5316 111.5353 108.8057 108.6963 108.0772 108.0752 111.2597 109.1645 111.3069 108.2556 108.4659 108.294 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 21 21 6 6 21 21 17 17 18 18 9 9 9 18 18 18 9 9 9 17 17 17 19 19 20 20 10 10 10 20 20 20 10 10 10 19 19 19 8 8 13 13 6 6 13 13 6 6 8 8 8 8 14 14 7 7 14 14 7 7 8 8 1 1 4 4 1 1 5 5 2 2 15 15 2 2 11 11 3 3 16 16 3 3 12 12 4 4 25 25 5 5 26 26 1 1 1 1 1 1 1 1 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 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 6 6 6 6 7 7 7 7 9 9 9 9 17 17 17 17 17 17 18 18 18 18 18 18 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 6 6 6 6 8 8 8 8 13 13 13 13 7 7 7 7 8 8 8 8 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 15 15 15 15 16 16 16 16 4 11 4 11 5 12 5 12 11 15 11 15 29 30 31 29 30 31 32 33 34 32 33 34 12 16 12 16 35 36 37 35 36 37 38 39 40 38 39 40 1 11 1 11 5 22 5 22 15 25 15 25 1 12 1 12 4 22 4 22 16 26 16 26 9 23 9 23 10 24 10 24 6 23 6 23 13 27 13 27 7 24 7 24 14 28 14 28 9 27 9 27 10 28 10 28 0.0986 -179.8778 -179.9062 0.1174 -0.1098 179.868 179.895 -0.1271 179.7427 -0.2528 0.0592 -179.9363 60.8958 -179.983 -60.849 -119.4175 -0.2963 118.8377 -60.3126 60.7882 -179.7273 119.9976 -118.9017 0.5828 -179.7217 0.2774 -0.0155 179.9836 -61.006 60.7404 179.8671 119.2849 -118.9688 0.1579 60.2316 179.6426 -60.8696 -120.0562 -0.6452 118.8426 -0.0229 179.9534 179.9903 -0.0334 -0.0347 179.9927 179.9512 -0.0214 0.0249 -179.987 -179.9612 0.0269 0.0453 -179.9324 -179.9682 0.0541 0.0233 179.9959 -179.9622 0.0104 -0.0365 179.9675 179.9493 -0.0467 179.9926 0.0189 0.0172 -179.9565 179.9925 -0.0364 -0.0305 179.9405 -179.9874 -0.0142 0.0082 179.9814 179.9789 -0.0348 -0.0168 179.9696 179.9877 0.0173 -0.0114 -179.9819 -179.9702 0.0486 0.029 -179.9523 -0.0003 -179.9868 -179.9883 0.0253 -0.0042 179.9772 179.9918 -0.0268 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00075 0.00075 0.00109 0.00111 0.00537 0.00540 0.01022 0.01128 0.01253 0.01320 0.01380 0.01526 0.01568 0.01653 0.01691 0.01727 0.01873 0.01891 0.02013 0.02047 0.02131 0.02168 0.02360 0.02462 0.02607 0.02675 0.02839 0.03088 0.03110 0.06241 0.06242 0.06270 0.06270 0.06274 0.06275 0.06335 0.06336 0.11606 0.11749 0.11896 0.12085 0.12323 0.12610 0.12630 0.12687 0.12781 0.13035 0.13175 0.13680 0.16558 0.16786 0.17095 0.17101 0.17548 0.18084 0.18089 0.18231 0.18431 0.18490 0.18678 0.19335 0.19537 0.19752 0.19980 0.20506 0.20988 0.21055 0.22381 0.24263 0.24904 0.26734 0.28822 0.29143 0.32758 0.32827 0.33008 0.33008 0.33222 0.33227 0.33229 0.33307 0.34277 0.34933 0.35154 0.35326 0.35501 0.35725 0.35802 0.35806 0.35944 0.36079 0.36214 0.36502 0.36516 0.37191 0.37313 0.37789 0.38142 0.38992 0.39046 0.39625 0.39818 0.41603 0.44053 0.44618 0.46369 0.47657 0.49639 0.49982 0.50098 0.52957 0.53456 0.56345 0.56772 Angle between quadratic step and forces= 70.62 degrees. 1 2 0.00007524 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.59533 2.59532 1.91500 2.56885 2.76513 2.76052 2.56885 2.76514 2.76052 2.71020 2.64018 2.69238 2.71020 2.64018 2.69237 2.63334 2.63335 2.05384 2.66649 2.72450 2.66651 2.72451 2.04453 2.04458 2.58079 2.05131 2.58079 2.05132 2.04352 2.04351 2.06975 2.05674 2.06992 2.07125 2.07148 2.05642 2.06978 2.06988 2.05674 2.07124 2.05642 2.07150 2.18023 2.05152 2.05143 2.11193 2.09450 2.07674 2.11193 2.09449 2.07675 2.07774 2.04599 2.15945 2.07775 2.04599 2.15945 2.05320 2.10958 2.12041 2.05320 2.10955 2.12044 2.12424 2.07948 2.07947 2.11806 2.10057 2.06456 2.11808 2.10055 2.06456 2.10057 2.07316 2.10945 2.10054 2.07314 2.10951 2.12282 2.06740 2.09296 2.12280 2.06740 2.09298 2.11203 2.09170 2.07946 2.11205 2.09170 2.07943 1.94651 1.89901 1.94673 1.88626 1.89709 1.88634 1.94190 1.94264 1.90525 1.89307 1.88945 1.89007 1.94659 1.94666 1.89902 1.89711 1.88630 1.88627 1.94185 1.90528 1.94267 1.88942 1.89309 1.89009 0.00172 -3.13946 -3.13996 0.00205 -0.00192 3.13929 3.13976 -0.00222 3.13710 -0.00441 0.00103 -3.14048 1.06283 -3.14130 -1.06202 -2.08423 -0.00517 2.07411 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-0.00009 0.00013 0.00014 0.00013 0.00026 0.00028 0.00026 0.00001 0.00001 0.00000 -0.00012 -0.00012 -0.00013 0.00009 0.00009 -0.00010 -0.00010 0.00012 0.00012 0.00013 0.00031 0.00031 0.00032 -0.00004 -0.00006 -0.00004 -0.00023 -0.00024 -0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 2.59533 2.59532 1.91500 2.56885 2.76513 2.76052 2.56886 2.76514 2.76052 2.71020 2.64018 2.69238 2.71020 2.64018 2.69237 2.63333 2.63335 2.05384 2.66649 2.72450 2.66651 2.72451 2.04453 2.04458 2.58079 2.05131 2.58079 2.05132 2.04352 2.04351 2.06975 2.05674 2.06991 2.07125 2.07148 2.05642 2.06978 2.06989 2.05674 2.07123 2.05642 2.07150 2.18023 2.05152 2.05144 2.11193 2.09450 2.07674 2.11193 2.09449 2.07675 2.07774 2.04599 2.15945 2.07775 2.04599 2.15945 2.05320 2.10958 2.12041 2.05320 2.10955 2.12044 2.12424 2.07948 2.07947 2.11806 2.10057 2.06456 2.11809 2.10054 2.06456 2.10057 2.07316 2.10945 2.10054 2.07313 2.10951 2.12282 2.06740 2.09296 2.12280 2.06740 2.09298 2.11203 2.09170 2.07946 2.11205 2.09170 2.07943 1.94652 1.89901 1.94672 1.88627 1.89709 1.88633 1.94191 1.94263 1.90525 1.89307 1.88946 1.89007 1.94658 1.94667 1.89902 1.89711 1.88629 1.88627 1.94184 1.90528 1.94268 1.88941 1.89309 1.89009 0.00172 -3.13946 -3.13996 0.00205 -0.00191 3.13929 3.13976 -0.00222 3.13715 -0.00437 0.00094 -3.14058 1.06296 -3.14115 -1.06189 -2.08397 -0.00489 2.07437 -1.05264 1.06097 -3.13683 2.09423 -2.07535 0.01004 -3.13665 0.00493 -0.00037 3.14120 -1.06464 1.06024 3.13941 2.08222 -2.07609 0.00308 1.05120 3.13530 -1.06242 -2.09561 -0.01151 2.07396 -0.00040 3.14078 3.14142 -0.00058 -0.00060 3.14146 3.14075 -0.00037 0.00044 -3.14136 -3.14092 0.00047 0.00079 -3.14041 -3.14104 0.00094 0.00041 3.14152 -3.14093 0.00019 -0.00063 3.14104 3.14071 -0.00081 3.14146 0.00033 0.00029 -3.14084 3.14145 -0.00064 -0.00054 3.14055 -3.14136 -0.00024 0.00016 3.14128 3.14121 -0.00063 -0.00030 3.14104 3.14140 0.00032 -0.00018 -3.14126 -3.14109 0.00082 0.00049 -3.14079 -0.00000 -3.14135 -3.14139 0.00045 -0.00007 3.14121 3.14145 -0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000364 0.000075 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -3.561952e-10 6-31G(d,p) (6D, 7F) 40 40 40 1.00e+00 60 F 0.000000 4.821798 0.000000 4.821800 9.640456 0.000000 2.402205 4.214918 6.425946 0.000000 2.402202 6.425940 4.214922 2.440464 0.000000 1.373391 3.681350 6.085380 1.434178 2.828541 0.000000 1.373385 6.085373 3.681356 2.828543 1.434178 2.435513 0.000000 2.749634 5.611271 5.611274 1.397122 1.397121 2.440180 2.440180 0.000000 3.694048 1.359378 8.498425 2.855713 5.096122 2.433144 4.868204 4.251905 0.000000 3.694026 8.498403 1.359379 5.096119 2.855717 4.868192 2.433131 4.251906 7.299980 0.000000 2.406651 2.415614 7.225061 2.467102 4.221863 1.393501 3.695344 3.724842 1.411047 6.091021 0.000000 2.406631 7.225037 2.415637 4.221869 2.467127 3.695335 1.393506 3.724859 6.091024 1.411055 4.809533 0.000000 3.685584 3.676138 7.841536 1.424744 3.764950 2.440583 4.251677 2.488438 2.443879 6.503911 2.815009 5.644379 0.000000 3.685577 7.841527 3.676143 3.764946 1.424741 4.251673 2.440582 2.488432 6.503911 2.443900 5.644371 2.815048 4.976488 0.000000 4.172229 2.430496 8.740475 2.436348 4.876458 2.799339 5.064005 3.729845 1.441741 7.446756 2.449082 6.415930 1.365696 6.184813 0.000000 4.172195 8.740444 2.430487 4.876438 2.436328 5.063979 2.799310 3.729828 7.446739 1.441746 6.415906 2.449093 6.184799 1.365694 7.311723 0.000000 6.134101 1.463242 10.949633 5.110887 7.478650 4.889896 7.325275 6.483487 2.457271 9.757237 3.762281 8.538194 4.207280 8.859261 2.841691 9.868335 0.000000 5.059656 1.460804 9.735849 5.118316 7.046420 4.218294 6.418823 6.470678 2.442953 8.725057 2.824800 7.362260 4.886827 8.468130 3.773532 9.192982 2.519293 0.000000 6.134100 10.949628 1.463252 7.478644 5.110877 7.325275 4.889896 6.483473 9.757250 2.457285 8.538211 3.762311 8.859255 4.207267 9.868352 2.841681 12.214498 11.123776 0.000000 5.059674 9.735867 1.460805 7.046441 5.118332 6.418847 4.218314 6.470694 8.725101 2.442944 7.362310 2.824814 8.468154 4.886840 9.193033 3.773523 11.123794 9.610851 2.519311 0.000000 1.013373 4.901825 4.901743 3.315325 3.315289 2.049458 2.049403 3.763006 3.978188 3.978080 2.574243 2.574129 4.485653 4.485600 4.744417 4.744316 6.310021 4.839190 6.309942 4.839124 0.000000 3.836477 6.237928 6.237922 2.147610 2.147603 3.425231 3.425227 1.086843 4.899030 4.899029 4.608565 4.608582 2.727727 2.727711 4.086524 4.086504 6.924438 7.243634 6.924409 7.243640 4.849849 0.000000 2.629249 2.683468 7.248874 3.436407 4.825755 2.136416 4.002500 4.575813 2.174370 6.250125 1.081920 4.877769 3.896784 6.212282 3.442584 6.800199 4.142632 2.487316 8.637937 7.168880 2.357448 5.536373 0.000000 2.629202 7.248797 2.683571 4.825738 3.436436 4.002458 2.136424 4.575822 6.250087 2.174433 4.877731 1.081944 6.212261 3.896846 6.800186 3.442640 8.637864 7.168772 4.142742 2.487408 2.357284 5.536387 4.703548 0.000000 4.559376 4.554459 8.318838 2.163773 4.116973 3.423648 4.895307 2.725587 3.429157 6.960906 3.900497 6.276169 1.085504 5.117983 2.126554 6.424656 4.832677 5.855026 9.206165 9.088051 5.433684 2.513579 4.982228 6.961772 0.000000 4.559377 8.318836 4.554467 4.116974 2.163778 4.895309 3.423654 2.725586 6.960906 3.429186 6.276161 3.900542 5.117986 1.085511 6.424669 2.126569 9.206180 9.088035 4.832661 5.855042 5.433645 2.513564 6.961788 4.982296 5.026725 0.000000 5.253528 2.677191 9.786867 3.409125 5.835663 3.880718 6.119419 4.600578 2.190845 8.479472 3.430718 7.481933 2.114941 7.086395 1.081383 8.269151 2.484216 4.133822 10.883346 10.268006 5.812453 4.774073 4.344840 7.881171 2.433744 7.220037 0.000000 5.253490 9.786832 2.677168 5.835637 3.409098 6.119388 3.880686 4.600553 8.479450 2.190845 7.481905 3.430725 7.086375 2.114923 8.269144 1.081380 10.883326 10.267952 2.484187 4.133800 5.812346 4.774044 7.881180 4.344899 7.220018 2.433741 9.192007 0.000000 6.403373 2.125282 11.162404 5.157163 7.549471 5.118037 7.518726 6.476664 2.796770 9.937342 4.132035 8.773938 4.129496 8.890385 2.835417 9.955577 1.095263 3.251236 12.383239 11.414186 6.668349 6.818320 4.632083 8.946787 4.618680 9.162057 2.288187 10.942104 0.000000 6.908017 2.086240 11.726318 6.109407 8.428082 5.744402 8.163178 7.496313 3.337923 10.581540 4.501804 9.311040 5.276342 9.827263 3.911663 10.783806 1.088382 2.534164 13.034239 11.796923 6.957842 7.982103 4.664727 9.312619 5.920964 10.221891 3.561659 11.817156 1.767449 0.000000 6.400292 2.125501 11.157035 5.156618 7.547136 5.115993 7.515309 6.475744 2.796698 9.932750 4.129739 8.769389 4.131228 8.887838 2.838406 9.951967 1.095352 3.247892 12.377052 11.408025 6.664974 6.818326 4.628469 8.941499 4.621590 9.160339 2.295419 10.938573 1.780026 1.767568 0.000000 4.810411 2.120515 9.345004 5.158526 6.897738 4.132306 6.164597 6.447834 2.771287 8.390599 2.810457 7.015915 5.108689 8.297961 4.134160 8.939415 3.252766 1.096060 10.748483 9.153081 4.489708 7.282190 2.280929 6.754031 6.113779 8.975887 4.617260 10.014768 3.721312 3.299756 4.119977 0.000000 4.818915 2.121127 9.351666 5.164020 6.904153 4.139690 6.172051 6.453403 2.775122 8.397403 2.818118 7.023278 5.112196 8.304078 4.136430 8.945792 3.246605 1.096181 10.753791 9.159819 4.499740 7.286925 2.290712 6.761581 6.116474 8.981521 4.617692 10.021008 4.118562 3.292197 3.708946 1.778772 0.000000 6.147546 2.088488 10.805675 6.116465 8.115737 5.287589 7.506991 7.488894 3.331902 9.808865 3.895619 8.441049 5.742408 9.539260 4.518969 10.279599 2.539712 1.088209 12.200924 10.641430 5.904656 8.214815 3.563296 8.218064 6.642435 10.135581 4.662302 11.353800 3.298946 2.084589 3.299024 1.770000 1.770492 0.000000 6.404165 11.163263 2.125360 7.550741 5.158466 7.519690 5.118980 6.478076 9.938327 2.797576 8.774768 4.132727 8.891765 4.130949 9.956839 2.836765 12.384200 11.414851 1.095281 3.250505 6.668804 6.819886 8.947421 4.632524 9.163620 4.620223 10.943460 2.289574 12.457073 13.235967 12.577525 10.994740 11.142681 12.495118 0.000000 6.399499 11.156168 2.125446 7.545854 5.155301 7.514346 5.115054 6.474309 9.931787 2.795940 8.768588 4.129117 8.886449 4.129759 9.950739 2.837064 12.376097 11.407323 1.095335 3.248654 6.664365 6.816707 8.941000 4.628247 9.158751 4.620023 10.937256 2.294010 12.575336 13.227688 12.442577 11.130025 10.991813 12.488032 1.780037 0.000000 6.908023 11.726320 2.086249 8.428079 6.109400 8.163185 5.744408 7.496302 10.581561 3.337933 9.311068 4.501833 9.827260 5.276330 10.783829 3.911653 13.034242 11.796913 1.088380 2.534186 6.957770 7.982075 9.312707 4.664840 10.221878 5.920947 11.817181 3.561632 13.235244 13.812018 13.228410 11.382795 11.387920 12.860172 1.767487 1.767508 0.000000 4.809424 9.344004 2.120470 6.896823 5.157658 6.163612 4.131388 6.446961 8.389639 2.770690 7.014925 2.809638 8.297085 5.107922 8.938529 4.133514 10.747469 9.152137 3.253099 1.096051 4.488641 7.281362 6.753061 2.280290 8.975081 6.113015 10.013927 4.616725 10.993222 11.381610 11.129661 8.591219 8.779622 10.163273 3.720779 4.120532 3.300993 0.000000 6.147559 10.805685 2.088507 8.115757 6.116484 7.507010 5.287607 7.488911 9.808903 3.331909 8.441092 3.895636 9.539283 5.742428 10.279646 4.518976 12.200936 10.641421 2.539765 1.088210 5.904582 8.214824 8.218165 3.563378 10.135598 6.642459 11.353851 4.662300 12.494377 12.860173 12.488799 10.164087 10.171729 11.659294 3.297429 3.300629 2.084663 1.769969 0.000000 4.819949 9.352716 2.121156 6.905118 5.164918 6.173093 4.140650 6.454310 8.398467 2.775679 7.024384 2.818946 8.305007 5.112980 8.946788 4.137039 10.754852 9.160779 3.246282 1.096189 4.500695 7.287768 6.762788 2.291495 8.982363 6.117262 10.021967 4.618164 11.143090 11.389137 10.993378 8.781553 8.605842 10.172578 4.118015 3.709491 3.290975 1.778783 1.770510 0.000000 1.0129962 0.1416619 0.1246733 1 -824.026187415 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.34D-14 1.00D-09 XBig12= 1.33D+03 3.26D+01. AX will form 5 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.34D-14 1.00D-09 XBig12= 1.40D+02 2.97D+00. 120 vectors produced by pass 2 Test12= 2.34D-14 1.00D-09 XBig12= 9.65D-01 1.51D-01. 120 vectors produced by pass 3 Test12= 2.34D-14 1.00D-09 XBig12= 1.74D-03 5.30D-03. 120 vectors produced by pass 4 Test12= 2.34D-14 1.00D-09 XBig12= 2.58D-06 1.90D-04. 78 vectors produced by pass 5 Test12= 2.34D-14 1.00D-09 XBig12= 2.41D-09 6.84D-06. 21 vectors produced by pass 6 Test12= 2.34D-14 1.00D-09 XBig12= 1.98D-12 1.34D-07. 5 vectors produced by pass 7 Test12= 2.34D-14 1.00D-09 XBig12= 1.74D-15 4.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 710 with 123 vectors. Isotropic polarizability for W= 0.000000 382.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT52798.300S 2021-10-18T16:08:26.000 -10.26078 -10.26078 -10.23462 -10.22490 -10.22489 -10.22452 -10.22452 -10.22140 -10.22139 -10.21578 -10.21578 -10.20701 -10.20701 -10.20137 -10.20137 -1.00669 -0.97244 -0.97163 -0.87329 -0.86947 -0.81592 -0.78884 -0.76894 -0.75879 -0.73701 -0.73114 -0.71256 -0.68531 -0.66041 -0.64432 -0.63499 -0.60681 -0.56072 -0.55870 -0.55823 -0.52098 -0.50799 -0.50790 -0.49840 -0.48923 -0.47821 -0.47699 -0.46725 -0.45345 -0.45243 -0.45035 -0.43554 -0.43264 -0.41638 -0.41635 -0.41398 -0.41189 -0.40628 -0.39318 -0.38886 -0.38878 -0.38810 -0.36374 -0.36181 -0.35716 -0.34132 -0.30887 -0.28237 -0.25678 -0.22325 -0.20663 -0.09408 -0.02809 -0.00890 0.00195 0.05024 0.07348 0.08647 0.08885 0.10030 0.10121 0.11119 0.11941 0.12652 0.12820 0.13350 0.13799 0.15276 0.15746 0.16413 0.16465 0.16804 0.16867 0.17249 0.17257 0.17286 0.18570 0.18727 0.19054 0.20526 0.21509 0.22193 0.24060 0.24889 0.26789 0.27133 0.29003 0.29988 0.30894 0.31632 0.32217 0.35659 0.35861 0.38583 0.40850 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3.37803 3.40032 3.40034 3.42176 3.42178 3.42394 3.44443 3.44462 3.45232 3.48357 3.49253 3.50730 3.61129 3.76882 3.80751 4.06909 4.06985 4.07332 4.10363 4.13879 4.15530 4.18269 4.21097 4.26765 4.40101 4.43563 4.43850 4.46409 4.47574 4.48991 4.52319 4.52979 4.58736 4.77835 4.93485 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 N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.733582 -0.511379 -0.511378 0.080534 0.080546 0.344041 0.344036 -0.098121 0.373009 0.373010 -0.189800 -0.189800 -0.146594 -0.146585 -0.127061 -0.127060 -0.185570 -0.182913 -0.185557 -0.182896 0.305374 0.144833 0.126385 0.126376 0.130293 0.130290 0.125534 0.125520 0.144218 0.140590 0.144110 0.142532 0.142479 0.140341 0.144203 0.144116 0.140587 0.142533 0.140333 0.142472 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N N C C C C C C C C C C C C C C C C C -0.428208 -0.511379 -0.511378 0.080534 0.080546 0.344041 0.344036 0.046712 0.373009 0.373010 -0.063415 -0.063424 -0.016301 -0.016295 -0.001527 -0.001540 0.243348 0.242440 0.243348 0.242442 1.00000 746.960 -0.921 288.528 2.654 -10.114 111.568 815.144 -0.941 346.248 2.834 -11.965 135.810 -0.0009 -0.0006 -0.0003 4.2289 5.2360 7.4665 43.5564 53.5830 72.7543 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.5034 53.5821 72.7497 80.4039 103.4953 104.8484 109.1555 145.1809 149.6799 187.8823 195.9161 198.5418 252.6820 260.2218 266.2095 290.3903 314.7360 338.1632 364.7453 405.4006 433.7195 460.4024 473.5586 478.1418 502.6678 520.3676 536.0139 591.7652 601.0912 645.3057 645.9404 650.1782 690.0929 712.9788 730.8994 749.3208 761.3204 810.6168 817.5138 819.9798 826.6855 828.0973 860.8308 916.7070 935.0686 949.8920 975.5490 986.2815 987.2382 1006.6649 1081.0153 1081.1723 1137.0346 1137.1416 1143.2755 1143.3808 1169.4873 1190.3564 1195.2088 1198.5357 1206.6042 1263.5280 1269.0453 1284.8784 1286.9044 1325.8937 1328.7391 1357.9295 1381.5075 1408.0013 1416.4699 1435.6091 1443.2107 1456.6791 1456.7436 1471.3610 1489.1380 1490.8971 1490.9412 1496.0787 1497.9242 1497.9522 1504.7299 1512.4196 1529.0101 1529.8357 1540.4010 1549.5838 1568.4976 1596.3549 1598.9180 1646.7302 1668.1273 1690.0826 3031.2808 3031.3566 3040.4688 3041.1904 3087.6012 3087.6318 3097.7686 3097.8587 3167.8643 3168.3689 3179.6515 3179.6784 3193.0827 3203.0919 3203.7193 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