Gaussian 16 GINC-IRENE5890 PENASFRA h_naphthalene ES64L-G16RevC.02 10-Mar-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 168.9461 0 1 AuxInfo=1/0/N:19,23,12,6,9,5,13,1,4,8,2,3,17,18;27;28/E:(1,2);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;;/rA:30nC3C3C3C3C3C3HC3C3HHC3C3HHHBNCHHHCHHHH0H0HH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;;;s17;s17;/rC:-2.0293,-.9309,1.5899;-.8173,-.7914,.956;-.1969,.5062,.8324;-.9542,1.6162,1.3276;-2.2089,1.4234,1.9608;-2.7288,.1726,2.1114;-2.4738,-1.9152,1.6736;1.1251,.7616,.3053;-.4519,2.9373,1.2136;-2.7395,2.2934,2.3332;-3.6816,.0215,2.6059;.779,3.1669,.6757;1.5616,2.0724,.2609;-1.063,3.7566,1.5778;1.1707,4.1748,.5948;2.5652,2.2728,-.1025;2.2155,-.2381,-.2918;-.1896,-1.9495,.3897;-.347,-3.1963,1.122;-1.3482,-3.641,1.02;.3757,-3.92,.7345;-.141,-3.0329,2.1809;-.5068,-2.109,-1.0285;.1584,-2.8562,-1.4695;-1.5499,-2.4305,-1.1728;-.356,-1.1643,-1.5501;1.6586,-1.605,.4985;2.3899,-1.4761,.7497;3.3622,.0289,-.056;2.0102,-.8005,-1.3322; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_naphthalene.log nprocshared=128 mem=30GB chk=h_naphthalene.chk # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosym 1/6=300,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 h_naphthalene Add virtual bond connecting atoms H27 and B17 Dist= 3.16D+00. Add virtual bond connecting atoms H28 and B17 Dist= 3.07D+00. The following ModRedundant input section has been read: B 17 28 F B 27 28 F B 18 27 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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 17 17 18 18 18 19 19 19 23 23 23 27 2 6 7 3 18 4 8 5 9 6 10 11 13 17 12 14 13 15 16 27 28 29 30 19 23 27 20 21 22 24 25 26 28 1.3748 1.4068 1.0833 1.4436 1.4338 1.432 1.446 1.4186 1.4179 1.3629 1.085 1.0841 1.3823 1.5953 1.3628 1.0852 1.4079 1.0844 1.086 1.6742 1.6272 1.2007 1.2004 1.4545 1.462 1.8832 1.1002 1.0937 1.091 1.0933 1.1011 1.0897 0.7838 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|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 8 27 27 28 28 29 2 2 19 18 18 18 20 20 21 18 18 18 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 6 7 7 3 18 18 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 27 28 29 30 29 30 29 30 30 19 23 23 20 21 22 21 22 22 24 25 26 25 26 26 121.9863 119.3129 118.6867 120.629 119.0817 120.2732 116.1 125.6519 118.2029 121.1106 120.4688 118.4127 120.7619 118.4768 120.7572 119.2886 119.7882 120.9082 117.8982 130.5954 111.4926 120.5766 118.4911 120.9258 119.1636 120.8154 119.9911 123.5182 118.5235 117.9549 96.1778 108.0892 116.1027 120.0724 113.9867 88.2621 86.6295 102.5064 115.9543 116.4981 112.1054 111.801 113.4633 108.4976 109.8625 107.5222 108.8077 108.5587 109.5082 111.3818 109.8639 108.9033 108.3691 108.7543 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 6 6 7 7 2 2 7 7 1 1 18 18 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 3 13 13 13 13 4 4 14 14 9 9 15 15 2 2 2 23 23 23 2 2 2 19 19 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 17 17 12 12 12 12 13 13 13 13 19 19 19 19 19 19 23 23 23 23 23 23 3 18 3 18 5 11 5 11 4 8 4 8 19 23 19 23 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 27 28 29 30 27 28 29 30 13 15 13 15 8 16 8 16 20 21 22 20 21 22 24 25 26 24 25 26 1.5967 -176.9447 -179.7876 1.671 1.4857 -179.9091 -177.1384 1.4668 -3.7586 173.7392 174.7654 -7.7368 -36.1804 94.3907 145.2729 -84.156 3.0779 -177.9572 -174.615 4.3499 -179.9612 1.5196 -2.511 178.9698 -0.1719 179.1007 -179.1575 0.115 -2.3857 178.5333 176.6067 -2.4743 -2.1794 179.2314 178.5647 -0.0245 -1.3054 178.0111 177.4862 -3.1973 -23.8552 -49.1801 -144.4108 67.7164 157.5513 132.2264 36.9957 -110.8771 -1.4372 -179.4461 177.6213 -0.3876 3.372 -175.9482 -178.6024 2.0774 74.9668 -165.6069 -47.0716 -55.7474 63.679 -177.7857 167.3197 -72.1616 48.4071 -59.7486 60.7701 -178.6612 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 Berny optimization. local minimum Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00794 0.00961 0.01048 0.01171 0.01713 0.01850 0.01913 0.02105 0.02122 0.02163 0.02198 0.02225 0.02262 0.02317 0.02348 0.02397 0.02853 0.03909 0.06027 0.06294 0.07155 0.07334 0.07577 0.07691 0.07699 0.08830 0.12863 0.15103 0.15910 0.15982 0.15993 0.15998 0.15999 0.16000 0.16001 0.16004 0.16041 0.16068 0.16208 0.16298 0.16716 0.17373 0.19514 0.20824 0.22041 0.22230 0.23375 0.23876 0.24297 0.24691 0.24912 0.25150 0.25235 0.31820 0.33512 0.33669 0.34356 0.34428 0.34655 0.34744 0.34997 0.35293 0.35379 0.35397 0.35471 0.35510 0.35699 0.36287 0.37540 0.37909 0.39446 0.41192 0.41711 0.43256 0.43652 0.43901 0.47554 0.50321 0.50959 0.51001 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -1.91425650e-07 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 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 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 2.59664 2.66071 2.04773 2.71498 2.70835 2.70005 2.72266 2.68019 2.67944 2.57838 2.05050 2.04869 2.61061 3.00932 2.57752 2.05078 2.66347 2.04933 2.05164 3.03929 3.07497 2.27334 2.26422 2.75206 2.76294 3.55881 2.07871 2.06721 2.06214 2.06585 2.08049 2.05913 1.48121 2.12123 2.08632 2.07545 2.10641 2.09842 2.07810 2.03773 2.16850 2.07623 2.10590 2.09493 2.08224 2.10674 2.06984 2.10654 2.08676 2.08900 2.10723 2.05520 2.24907 1.97864 2.10252 2.07037 2.11021 2.08518 2.10556 2.09202 2.14992 2.07101 2.06221 1.70566 1.91340 2.00961 2.11002 1.98822 1.55177 1.50010 1.79902 2.00723 2.02141 1.95177 1.94478 1.98149 1.89431 1.91660 1.87676 1.89807 1.89454 1.91084 1.94334 1.91758 1.90168 1.89125 1.89832 0.02558 -3.09127 -3.13691 0.02942 0.02116 -3.14111 -3.09966 0.02126 -0.05713 3.04283 3.06001 -0.12322 -0.66169 1.59190 2.50424 -1.52535 0.04492 -3.11346 -3.05733 0.06747 -3.13756 0.03081 -0.03846 3.12991 -0.00054 3.12903 -3.12546 0.00411 -0.03681 3.11936 3.08822 -0.03879 -0.03340 3.12909 3.12047 -0.00023 -0.02141 3.10998 3.09748 -0.05432 -0.51139 -0.96847 -2.62392 1.11826 2.65601 2.19893 0.54348 -1.99753 -0.02264 -3.13273 3.10403 -0.00606 0.05326 -3.07818 -3.11959 0.03216 1.28966 -2.90776 -0.83923 -0.96733 1.11844 -3.09622 2.93013 -1.24911 0.85511 -1.05986 1.04409 -3.13488 0.00001 -0.00011 -0.00000 0.00036 -0.00010 0.00022 0.00052 -0.00001 -0.00004 -0.00013 -0.00000 -0.00000 0.00004 0.00020 -0.00015 -0.00000 -0.00012 0.00000 0.00000 0.00029 -0.00885 0.00000 0.00000 0.00000 0.00001 0.00262 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00883 0.00011 -0.00005 -0.00006 0.00006 -0.00047 0.00041 -0.00033 0.00061 -0.00028 0.00016 0.00016 -0.00031 0.00006 -0.00003 -0.00003 -0.00005 0.00002 0.00003 -0.00008 0.00082 -0.00074 0.00004 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00018 -0.00009 -0.00009 -0.00134 0.00151 -0.00005 0.00005 0.00184 -0.00034 -0.00200 0.00024 -0.00005 -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 0.00003 0.00010 0.00001 0.00007 0.00004 -0.00001 0.00006 0.00002 -0.00009 -0.00003 -0.00016 -0.00011 -0.00003 -0.00003 0.00003 0.00004 0.00009 0.00012 0.00002 0.00004 -0.00014 -0.00015 -0.00008 -0.00010 -0.00004 -0.00002 -0.00006 -0.00004 0.00002 -0.00001 0.00005 0.00001 -0.00004 0.00001 -0.00006 -0.00001 0.00007 0.00002 0.00011 0.00006 0.00126 -0.00167 -0.00006 0.00005 0.00124 -0.00169 -0.00009 0.00003 -0.00005 -0.00002 -0.00001 0.00001 -0.00000 0.00005 -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 0.00001 -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 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00001 0.00003 0.00000 -0.00000 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00014 0.00014 0.00011 0.00011 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00012 -0.00004 -0.00012 0.00000 0.00001 -0.00000 0.00001 0.00003 0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00004 0.00003 0.00010 0.00009 0.00009 0.00012 0.00002 0.00002 0.00002 0.00005 -0.00005 -0.00005 -0.00003 0.00002 -0.00001 0.00005 0.00000 0.00001 -0.00005 -0.00004 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 -0.00010 -0.00009 -0.00007 -0.00007 -0.00008 -0.00007 -0.00006 2.59662 2.66073 2.04772 2.71499 2.70837 2.70004 2.72266 2.68021 2.67944 2.57837 2.05050 2.04869 2.61062 3.00933 2.57753 2.05078 2.66346 2.04933 2.05164 3.03931 3.07497 2.27334 2.26423 2.75209 2.76297 3.55881 2.07870 2.06721 2.06214 2.06585 2.08048 2.05913 1.48121 2.12123 2.08634 2.07543 2.10641 2.09844 2.07807 2.03773 2.16849 2.07624 2.10590 2.09493 2.08223 2.10674 2.06984 2.10655 2.08676 2.08899 2.10724 2.05519 2.24910 1.97862 2.10251 2.07037 2.11021 2.08518 2.10556 2.09201 2.14993 2.07100 2.06222 1.70564 1.91342 2.00958 2.11008 1.98831 1.55171 1.50019 1.79890 2.00721 2.02141 1.95176 1.94479 1.98148 1.89428 1.91659 1.87678 1.89810 1.89455 1.91082 1.94332 1.91755 1.90171 1.89126 1.89835 0.02560 -3.09128 -3.13688 0.02942 0.02115 -3.14113 -3.09968 0.02123 -0.05715 3.04281 3.06002 -0.12321 -0.66156 1.59204 2.50435 -1.52523 0.04493 -3.11344 -3.05732 0.06748 -3.13760 0.03069 -0.03850 3.12979 -0.00054 3.12904 -3.12546 0.00411 -0.03679 3.11937 3.08825 -0.03878 -0.03341 3.12910 3.12046 -0.00023 -0.02137 3.11001 3.09758 -0.05423 -0.51130 -0.96835 -2.62390 1.11827 2.65603 2.19898 0.54343 -1.99758 -0.02268 -3.13271 3.10402 -0.00602 0.05326 -3.07817 -3.11964 0.03211 1.28957 -2.90785 -0.83934 -0.96742 1.11835 -3.09632 2.93005 -1.24918 0.85504 -1.05994 1.04402 -3.13495 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000334 0.000103 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.797645e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 17 17 18 18 18 19 19 19 23 23 23 27 2 6 7 3 18 4 8 5 9 6 10 11 13 17 12 14 13 15 16 27 28 29 30 19 23 27 20 21 22 24 25 26 28 1.3741 1.408 1.0836 1.4367 1.4332 1.4288 1.4408 1.4183 1.4179 1.3644 1.0851 1.0841 1.3815 1.5925 1.364 1.0852 1.4094 1.0845 1.0857 1.6083 1.6272 1.203 1.1982 1.4563 1.4621 1.8832 1.1 1.0939 1.0912 1.0932 1.101 1.0896 0.7838 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0088|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0026|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0088 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 8 27 27 28 28 29 2 2 19 18 18 18 20 20 21 18 18 18 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 6 7 7 3 18 18 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 27 28 29 30 29 30 29 30 30 19 23 23 20 21 22 21 22 22 24 25 26 25 26 26 121.5376 119.5372 118.9145 120.6884 120.2305 119.0662 116.7534 124.2456 118.9591 120.6591 120.0307 119.3033 120.7073 118.593 120.696 119.5628 119.6911 120.7353 117.7546 128.8624 113.3676 120.4654 118.6233 120.906 119.4719 120.6399 119.8637 123.1815 118.6599 118.1561 97.7271 109.6297 115.1424 120.8954 113.9167 88.9099 85.9496 103.076 115.0057 115.8183 111.828 111.4276 113.5309 108.5359 109.8132 107.5305 108.7515 108.5491 109.483 111.3452 109.869 108.9582 108.3607 108.7658 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0008|-DE/DX = -0.0007|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0013|-DE/DX = 0.0015|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0018|-DE/DX = -0.0003|-DE/DX = -0.002|-DE/DX = 0.0002|-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 = 0.0|-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 6 6 7 7 2 2 7 7 1 1 18 18 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 3 13 13 13 13 4 4 14 14 9 9 15 15 2 2 2 23 23 23 2 2 2 19 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 17 17 12 12 12 12 13 13 13 13 19 19 19 19 19 19 23 23 23 23 23 3 18 3 18 5 11 5 11 4 8 4 8 19 23 19 23 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 27 28 29 30 27 28 29 30 13 15 13 15 8 16 8 16 20 21 22 20 21 22 24 25 26 24 25 1.4658 -177.1166 -179.7319 1.6857 1.2122 -179.9723 -177.5973 1.2182 -3.2732 174.3412 175.3255 -7.0601 -37.9122 91.2092 143.4825 -87.3961 2.574 -178.388 -175.1723 3.8657 -179.7687 1.7652 -2.2033 179.3306 -0.0308 179.2802 -179.0758 0.2352 -2.1092 178.7264 176.9418 -2.2225 -1.9137 179.2835 178.7899 -0.013 -1.2266 178.189 177.4723 -3.1121 -29.3005 -55.4893 -150.3398 64.0714 152.1782 125.9894 31.1389 -114.4499 -1.2973 -179.4924 177.8478 -0.3473 3.0516 -176.3667 -178.7391 1.8426 73.8918 -166.6024 -48.0845 -55.4241 64.0817 -177.4004 167.8844 -71.5685 48.9942 -60.7255 59.8217 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0013|-DE/DX = -0.0017|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0012|-DE/DX = -0.0017|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 5 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 30 30 30 1.00e+00 60 F 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 0 168.9461 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-0.00164 -0.00014 0.00057 0.00064 -0.00427 0.00010 -0.00216 0.00105 -0.00006 0.00425 -0.00325 -0.00062 0.00226 -0.00063 0.00123 -0.00424 -0.00016 0.00170 -0.00442 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10436 0.88467 0.22232 0.23026 0.19116 0.75138 0.50390 0.52241 0.46547 0.45555 0.20543 0.24088 0.32665 0.03532 -0.10473 0.06278 0.12818 0.00839 0.00900 0.00694 0.01663 0.01517 1.10451 0.88471 0.22177 0.21260 0.19052 0.75650 0.50960 0.50355 0.46642 0.40011 0.16174 0.11191 0.30485 0.09486 0.02248 0.09139 -0.13895 0.01017 0.01144 0.01648 0.02884 0.02687 1.10445 0.88485 0.21913 0.22725 0.18262 0.75826 0.51638 0.52592 0.46228 0.41228 0.21196 0.18967 0.35396 -0.17003 -0.29022 0.00374 -0.00756 0.00716 0.00957 0.01141 0.01909 0.02247 1.10441 0.88484 0.22117 0.23306 0.18039 0.76080 0.51622 0.53370 0.45803 0.37033 0.19503 0.18275 0.31604 -0.09317 -0.11482 -0.12854 -0.07398 0.00804 0.00994 0.01319 0.02067 0.02093 1.10440 0.88466 0.21877 0.23881 0.18286 0.75510 0.50660 0.52685 0.45318 0.45862 0.21705 0.21726 0.33470 0.03932 -0.02399 0.03572 0.01784 0.00549 0.00773 0.01085 0.01637 0.01801 1.10440 0.88468 0.21802 0.24013 0.18222 0.75482 0.50275 0.53381 0.45179 0.43487 0.27510 0.15599 0.33810 0.19957 0.06319 -0.03411 0.05773 0.00495 0.00661 0.01340 0.01863 0.01623 0.27274 0.49210 0.05466 -0.01029 0.00629 0.01339 0.00578 1.10449 0.88477 0.21633 0.23963 0.17105 0.75396 0.50911 0.54432 0.43306 0.45560 0.18257 0.22331 0.33556 -0.02421 -0.35974 0.04076 -0.10232 0.00500 0.00762 0.00991 0.01805 0.01573 1.10440 0.88466 0.23037 0.22750 0.18224 0.75616 0.51586 0.52003 0.44978 0.44646 0.21725 0.21236 0.34511 0.03563 0.02680 0.00986 0.04360 0.00574 0.00847 0.00904 0.01508 0.02020 0.27221 0.49474 0.04302 -0.01475 0.00716 0.01076 0.00684 0.27230 0.49526 0.02444 -0.05005 0.01265 0.00443 0.00754 1.10440 0.88466 0.23046 0.23061 0.17924 0.75564 0.51809 0.52275 0.44627 0.44568 0.19788 0.23500 0.33177 0.25710 0.07222 0.07781 0.04352 0.00727 0.00930 0.00677 0.01766 0.01829 1.10444 0.88467 0.22227 0.23893 0.17460 0.75748 0.51044 0.53086 0.43756 0.46457 0.27647 0.15733 0.35624 0.16409 0.08260 0.17517 0.04364 0.00435 0.00530 0.01224 0.02077 0.01739 0.27232 0.49378 0.03986 -0.02485 0.00757 0.01039 0.00674 0.27237 0.49554 0.02683 -0.04667 0.00588 0.01305 0.00556 0.27356 0.49075 0.04223 -0.04931 0.01340 0.00446 0.00676 1.13267 0.85420 0.19943 0.11806 0.13936 0.65028 0.42516 0.28217 0.32301 0.43960 0.22031 0.13537 0.18455 0.21149 0.05431 -0.02050 0.04723 0.00987 0.00878 0.02828 0.02062 0.01327 1.09536 0.89600 0.32619 0.23370 0.22970 0.83811 0.70412 0.55334 0.54927 0.74555 0.60819 0.33072 0.33257 -0.34764 0.00416 -0.08946 -0.07772 0.00785 0.00608 0.00937 0.00446 0.00671 1.10436 0.88491 0.22250 0.19658 0.21743 0.73652 0.52488 0.47947 0.51488 0.50016 0.34586 0.20838 0.30154 0.09061 -0.00894 -0.01276 -0.00616 0.01484 0.00538 0.01309 0.01075 0.02082 0.27239 0.48096 0.07167 0.01095 0.01179 0.00534 0.00430 0.27273 0.47924 0.04380 0.00307 0.00853 0.00721 0.00532 0.27268 0.47517 0.03293 -0.00599 0.00512 0.00360 0.01248 1.10439 0.88483 0.21993 0.22747 0.18710 0.74150 0.52158 0.53336 0.46111 0.48223 0.33301 0.36450 0.16169 0.13052 0.04797 0.01440 -0.03016 0.01841 0.01420 0.01363 0.00979 0.00888 0.27310 0.47828 0.03825 -0.00540 0.00789 0.00831 0.00485 0.27185 0.47985 0.05685 -0.00332 0.01212 0.00552 0.00304 0.27311 0.46813 0.03898 0.01414 0.00505 0.01140 0.00537 0.23882 0.44802 0.18837 -0.10136 0.02220 0.00378 0.00314 0.25452 0.52341 0.09062 0.02502 0.01156 0.00241 0.00355 0.26251 0.54331 0.19543 -0.00314 0.00910 0.00200 0.00213 0.26462 0.53410 0.17616 -0.03762 0.00313 0.00337 0.00702 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 C C C C C C H C C H H C C H H H B N C H H H C H H H H H H H -0.282088 0.007652 0.345378 0.380968 -0.226187 -0.422876 0.165322 0.335459 -0.266607 0.180025 0.233426 -0.592412 -0.641396 0.194196 0.227435 0.218154 -0.477551 0.033390 -0.365103 0.142609 0.180095 0.204018 -0.450322 0.194725 0.174088 0.183806 0.197037 0.088904 -0.011357 0.049212 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 46 47 48 49 50 51 52 53 54 55 O O O O O V V V V V -0.391442 -0.364564 -0.322179 -0.319010 -0.282694 0.015007 0.037986 0.043092 0.046965 0.050496 1.412868 1.159906 1.159304 1.536224 1.283603 1.246097 0.197265 1.169184 0.144648 0.130030 5.439199259365D+02 -1.5748 -2.1322 0.8432 2.7816 -85.5800 -73.0922 -87.9752 0.5286 -2.1604 -0.7996 -3.3642 9.1236 -5.7594 0.5286 -2.1604 -0.7996 44.0516 -26.4670 -204.7992 21.2820 -9.1561 -46.7665 11.6163 -16.4497 -50.7244 -8.2939 -1283.9568 -1862.8437 -870.7720 -58.9620 236.4343 -65.6199 -117.0817 277.4623 -155.9831 -512.7905 -326.0668 -468.5318 -51.3641 68.0018 -39.0052 0 -546.4094641 6.853E-9 0.001861 -2.5012105,6.7831654,-4.2819549,0.3930323,-1.6061791,-0.5944652 C01 [X(C12H16B1N1)] -0.6195894 -0.8388812 0.3317325 0.000008712 -0.000003415 -0.000005328 -0.000012513 0.000005943 0.000004737 0.000000406 0.000005791 0.000000850 0.000006731 -0.000004187 -0.000003124 -0.000004566 -0.000002441 0.000002473 -0.000002019 0.000007044 0.000003352 -0.000001088 0.000001598 0.000002099 -0.000003285 -0.000002877 -0.000003332 -0.000002297 0.000000134 0.000002230 0.000000804 0.000000485 -0.000000208 0.000000045 -0.000000618 -0.000000364 0.000000991 -0.000001673 -0.000004918 -0.000001530 0.000004102 0.000001832 0.000000465 0.000000037 -0.000000676 0.000000646 -0.000000189 0.000000140 -0.000000423 -0.000000686 -0.000002884 0.001603696 -0.006758178 0.006319724 -0.002953723 -0.000537776 -0.000336404 -0.000002824 -0.000010162 0.000008103 0.000002183 0.000002476 0.000000043 -0.000000423 0.000002590 -0.000000563 0.000002084 0.000002286 -0.000001280 -0.000006700 -0.000004427 -0.000012353 0.000001512 0.000001273 0.000002595 0.000002479 0.000000378 0.000003621 0.000002258 0.000001842 0.000002430 -0.007327858 -0.000871039 -0.002847552 0.008685771 0.008165593 -0.003128005 0.000000302 0.000006703 -0.000007299 0.000000163 -0.000010609 0.000000060 168.9461 AuxInfo=1/0/N:19,23,12,6,9,5,13,1,4,8,2,3,17,18;27;28/E:(1,2);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;;/rA:30nC3C3C3C3C3C3HC3C3HHC3C3HHHBNCHHHCHHHH0H0HH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;;;s17;s17;/rC:-2.0435,-.9287,1.5625;-.826,-.7777,.9436;-.2138,.5176,.8358;-.9638,1.6269,1.3342;-2.2246,1.4282,1.9526;-2.7466,.1744,2.0833;-2.4861,-1.9149,1.6372;1.1074,.7487,.3097;-.4405,2.9407,1.2317;-2.7601,2.2933,2.3298;-3.705,.0208,2.5663;.7967,3.1526,.6979;1.5662,2.0512,.2722;-1.0385,3.7686,1.5988;1.2031,4.1555,.6257;2.571,2.239,-.0936;2.1439,-.3035,-.2858;-.1632,-1.9111,.369;-.2786,-3.1578,1.1128;-1.2722,-3.6238,1.0372;.4503,-3.8694,.7141;-.0525,-2.9825,2.1658;-.5187,-2.0933,-1.0375;.1584,-2.8205,-1.4935;-1.554,-2.4516,-1.1459;-.4171,-1.1484,-1.5706;1.6786,-1.578,.5778;2.4211,-1.4765,.8074;3.3033,-.0152,-.144;1.893,-.9169,-1.2839; Gaussian 16 GINC-IRENE5890 PENASFRA h_naphthalene ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.9461 AuxInfo=1/0/N:19,23,12,6,9,5,13,1,4,8,2,3,17,18;27;28/E:(1,2);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;;/rA:30nC3C3C3C3C3C3HC3C3HHC3C3HHHBNCHHHCHHHH0H0HH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;;;s17;s17;/rC:-2.0435,-.9287,1.5625;-.826,-.7777,.9436;-.2138,.5176,.8358;-.9638,1.6269,1.3342;-2.2246,1.4282,1.9526;-2.7466,.1744,2.0833;-2.4861,-1.9149,1.6372;1.1074,.7487,.3097;-.4405,2.9407,1.2317;-2.7601,2.2933,2.3298;-3.705,.0208,2.5663;.7967,3.1526,.6979;1.5662,2.0512,.2722;-1.0385,3.7686,1.5988;1.2031,4.1555,.6257;2.571,2.239,-.0936;2.1439,-.3035,-.2858;-.1632,-1.9111,.369;-.2786,-3.1578,1.1128;-1.2722,-3.6238,1.0372;.4503,-3.8694,.7141;-.0525,-2.9825,2.1658;-.5187,-2.0933,-1.0375;.1584,-2.8205,-1.4935;-1.554,-2.4516,-1.1459;-.4171,-1.1484,-1.5706;1.6786,-1.578,.5778;2.4211,-1.4765,.8074;3.3033,-.0152,-.144;1.893,-.9169,-1.2839; h_naphthalene Redundant internal coordinates found in file. (old form). Charge = 0 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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 17 17 18 18 18 19 19 19 23 23 23 27 2 6 7 3 18 4 8 5 9 6 10 11 13 17 12 14 13 15 16 27 28 29 30 19 23 27 20 21 22 24 25 26 28 1.3741 1.408 1.0836 1.4367 1.4332 1.4288 1.4408 1.4183 1.4179 1.3644 1.0851 1.0841 1.3815 1.5925 1.364 1.0852 1.4094 1.0845 1.0857 1.6083 1.6272 1.203 1.1982 1.4563 1.4621 1.8832 1.1 1.0939 1.0912 1.0932 1.101 1.0896 0.7838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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|frozen, calculate D2E/DX2 analyt 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 8 27 27 28 28 29 2 2 19 18 18 18 20 20 21 18 18 18 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 6 7 7 3 18 18 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 27 28 29 30 29 30 29 30 30 19 23 23 20 21 22 21 22 22 24 25 26 25 26 26 121.5376 119.5372 118.9145 120.6884 120.2305 119.0662 116.7534 124.2456 118.9591 120.6591 120.0307 119.3033 120.7073 118.593 120.696 119.5628 119.6911 120.7353 117.7546 128.8624 113.3676 120.4654 118.6233 120.906 119.4719 120.6399 119.8637 123.1815 118.6599 118.1561 97.7271 109.6297 115.1424 120.8954 113.9167 88.9099 85.9496 103.076 115.0057 115.8183 111.828 111.4276 113.5309 108.5359 109.8132 107.5305 108.7515 108.5491 109.483 111.3452 109.869 108.9582 108.3607 108.7658 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 18 18 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 3 13 13 13 13 4 4 14 14 9 9 15 15 2 2 2 23 23 23 2 2 2 19 19 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 17 17 12 12 12 12 13 13 13 13 19 19 19 19 19 19 23 23 23 23 23 23 3 18 3 18 5 11 5 11 4 8 4 8 19 23 19 23 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 27 28 29 30 27 28 29 30 13 15 13 15 8 16 8 16 20 21 22 20 21 22 24 25 26 24 25 26 1.4658 -177.1166 -179.7319 1.6857 1.2122 -179.9723 -177.5973 1.2182 -3.2732 174.3412 175.3255 -7.0601 -37.9122 91.2092 143.4825 -87.3961 2.574 -178.388 -175.1723 3.8657 -179.7687 1.7652 -2.2033 179.3306 -0.0308 179.2802 -179.0758 0.2352 -2.1092 178.7264 176.9418 -2.2225 -1.9137 179.2835 178.7899 -0.013 -1.2266 178.189 177.4723 -3.1121 -29.3005 -55.4893 -150.3398 64.0714 152.1782 125.9894 31.1389 -114.4499 -1.2973 -179.4924 177.8478 -0.3473 3.0516 -176.3667 -178.7391 1.8426 73.8918 -166.6024 -48.0845 -55.4241 64.0817 -177.4004 167.8844 -71.5685 48.9942 -60.7255 59.8217 -179.6156 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 0.00127 0.00458 0.00538 0.00851 0.01210 0.01519 0.01686 0.01845 0.01908 0.02210 0.02308 0.02312 0.02341 0.02476 0.02585 0.02599 0.02686 0.02735 0.02830 0.03231 0.04432 0.04549 0.05989 0.06138 0.06199 0.06264 0.06463 0.07486 0.09427 0.10747 0.11148 0.11416 0.12047 0.12338 0.12408 0.12543 0.12761 0.12787 0.13376 0.16079 0.16577 0.17357 0.17465 0.18037 0.18433 0.18923 0.19118 0.19446 0.20239 0.20416 0.21247 0.22313 0.22756 0.23482 0.25449 0.27901 0.30176 0.31565 0.31767 0.31902 0.33583 0.33858 0.34314 0.34789 0.35064 0.35778 0.35943 0.36056 0.36115 0.36209 0.36687 0.37109 0.37308 0.39791 0.41025 0.42611 0.44757 0.49332 0.51247 0.52126 0.52376 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 56.86 degrees. 1 2 1 0.00012736 0.00000001 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 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 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 2.59664 2.66071 2.04773 2.71498 2.70835 2.70005 2.72266 2.68019 2.67944 2.57838 2.05050 2.04869 2.61061 3.00932 2.57752 2.05078 2.66347 2.04933 2.05164 3.03929 3.07497 2.27334 2.26422 2.75206 2.76294 3.55881 2.07871 2.06721 2.06214 2.06585 2.08049 2.05913 1.48121 2.12123 2.08632 2.07545 2.10641 2.09842 2.07810 2.03773 2.16850 2.07623 2.10590 2.09493 2.08224 2.10674 2.06984 2.10654 2.08676 2.08900 2.10723 2.05520 2.24907 1.97864 2.10252 2.07037 2.11021 2.08518 2.10556 2.09202 2.14992 2.07101 2.06221 1.70566 1.91340 2.00961 2.11002 1.98822 1.55177 1.50010 1.79902 2.00723 2.02141 1.95177 1.94478 1.98149 1.89431 1.91660 1.87676 1.89807 1.89454 1.91084 1.94334 1.91758 1.90168 1.89125 1.89832 0.02558 -3.09127 -3.13691 0.02942 0.02116 -3.14111 -3.09966 0.02126 -0.05713 3.04283 3.06001 -0.12322 -0.66169 1.59190 2.50424 -1.52535 0.04492 -3.11346 -3.05733 0.06747 -3.13756 0.03081 -0.03846 3.12991 -0.00054 3.12903 -3.12546 0.00411 -0.03681 3.11936 3.08822 -0.03879 -0.03340 3.12909 3.12047 -0.00023 -0.02141 3.10998 3.09748 -0.05432 -0.51139 -0.96847 -2.62392 1.11826 2.65601 2.19893 0.54348 -1.99753 -0.02264 -3.13273 3.10403 -0.00606 0.05326 -3.07818 -3.11959 0.03216 1.28966 -2.90776 -0.83923 -0.96733 1.11844 -3.09622 2.93013 -1.24911 0.85511 -1.05986 1.04409 -3.13488 0.00001 -0.00011 -0.00000 0.00036 -0.00010 0.00022 0.00052 -0.00001 -0.00004 -0.00013 -0.00000 -0.00000 0.00004 0.00020 -0.00015 -0.00000 -0.00012 0.00000 0.00000 0.00029 -0.00885 0.00000 0.00000 0.00000 0.00001 0.00262 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00883 0.00011 -0.00005 -0.00006 0.00006 -0.00047 0.00041 -0.00033 0.00061 -0.00028 0.00016 0.00016 -0.00031 0.00006 -0.00003 -0.00003 -0.00005 0.00002 0.00003 -0.00008 0.00082 -0.00074 0.00004 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00018 -0.00009 -0.00009 -0.00134 0.00151 -0.00005 0.00005 0.00184 -0.00034 -0.00200 0.00024 -0.00005 -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 0.00003 0.00010 0.00001 0.00007 0.00004 -0.00001 0.00006 0.00002 -0.00009 -0.00003 -0.00016 -0.00011 -0.00003 -0.00003 0.00003 0.00004 0.00009 0.00012 0.00002 0.00004 -0.00014 -0.00015 -0.00008 -0.00010 -0.00004 -0.00002 -0.00006 -0.00004 0.00002 -0.00001 0.00005 0.00001 -0.00004 0.00001 -0.00006 -0.00001 0.00007 0.00002 0.00011 0.00006 0.00126 -0.00167 -0.00006 0.00005 0.00124 -0.00169 -0.00009 0.00003 -0.00005 -0.00002 -0.00001 0.00001 -0.00000 0.00005 -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 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-0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00011 0.00013 0.00010 0.00012 0.00002 0.00004 0.00001 0.00002 -0.00008 -0.00019 -0.00007 -0.00018 -0.00002 -0.00001 -0.00003 -0.00002 0.00004 0.00002 0.00006 0.00004 0.00001 0.00003 -0.00001 0.00001 0.00005 0.00004 0.00014 0.00014 0.00018 0.00020 -0.00003 0.00002 0.00007 0.00009 -0.00013 -0.00009 -0.00006 0.00000 -0.00004 0.00002 0.00001 0.00002 -0.00005 -0.00004 -0.00014 -0.00014 -0.00016 -0.00014 -0.00015 -0.00016 -0.00008 -0.00006 -0.00005 -0.00007 -0.00005 -0.00004 -0.00002 0.00002 -0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00000 0.00000 0.00003 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00007 -0.00002 0.00005 0.00018 -0.00015 0.00017 -0.00020 -0.00004 0.00000 -0.00001 0.00001 -0.00000 -0.00003 -0.00002 0.00002 0.00003 0.00001 -0.00002 -0.00002 -0.00004 0.00004 0.00000 0.00004 -0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00011 0.00013 0.00010 0.00012 0.00002 0.00004 0.00001 0.00002 -0.00008 -0.00019 -0.00007 -0.00018 -0.00002 -0.00001 -0.00003 -0.00002 0.00004 0.00002 0.00006 0.00004 0.00001 0.00003 -0.00001 0.00001 0.00005 0.00004 0.00014 0.00014 0.00018 0.00020 -0.00003 0.00002 0.00007 0.00009 -0.00013 -0.00009 -0.00006 0.00000 -0.00004 0.00002 0.00001 0.00002 -0.00005 -0.00004 -0.00014 -0.00014 -0.00016 -0.00014 -0.00015 -0.00016 -0.00008 -0.00006 -0.00005 -0.00007 -0.00005 -0.00004 2.59662 2.66074 2.04772 2.71499 2.70837 2.70004 2.72265 2.68021 2.67943 2.57837 2.05050 2.04869 2.61062 3.00933 2.57753 2.05078 2.66346 2.04933 2.05164 3.03924 3.07497 2.27334 2.26424 2.75208 2.76297 3.55881 2.07870 2.06721 2.06214 2.06585 2.08048 2.05913 1.48121 2.12123 2.08634 2.07543 2.10641 2.09844 2.07807 2.03773 2.16849 2.07624 2.10590 2.09493 2.08223 2.10674 2.06983 2.10655 2.08676 2.08899 2.10724 2.05519 2.24910 1.97863 2.10251 2.07037 2.11021 2.08518 2.10556 2.09201 2.14993 2.07100 2.06222 1.70567 1.91346 2.00959 2.11007 1.98840 1.55162 1.50027 1.79882 2.00718 2.02141 1.95176 1.94479 1.98148 1.89428 1.91658 1.87678 1.89810 1.89455 1.91082 1.94333 1.91754 1.90172 1.89125 1.89836 0.02558 -3.09128 -3.13691 0.02941 0.02116 -3.14113 -3.09966 0.02124 -0.05714 3.04283 3.06001 -0.12321 -0.66158 1.59203 2.50434 -1.52523 0.04495 -3.11342 -3.05732 0.06749 -3.13764 0.03062 -0.03852 3.12973 -0.00056 3.12902 -3.12550 0.00409 -0.03677 3.11939 3.08828 -0.03875 -0.03339 3.12911 3.12046 -0.00021 -0.02136 3.11003 3.09762 -0.05418 -0.51122 -0.96827 -2.62395 1.11827 2.65608 2.19902 0.54334 -1.99762 -0.02271 -3.13273 3.10399 -0.00604 0.05327 -3.07816 -3.11964 0.03212 1.28952 -2.90790 -0.83939 -0.96748 1.11829 -3.09639 2.93006 -1.24916 0.85506 -1.05993 1.04404 -3.13492 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000479 0.000127 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.304474e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 17 17 18 18 18 19 19 19 23 23 23 27 2 6 7 3 18 4 8 5 9 6 10 11 13 17 12 14 13 15 16 27 28 29 30 19 23 27 20 21 22 24 25 26 28 1.3741 1.408 1.0836 1.4367 1.4332 1.4288 1.4408 1.4183 1.4179 1.3644 1.0851 1.0841 1.3815 1.5925 1.364 1.0852 1.4094 1.0845 1.0857 1.6083 1.6272 1.203 1.1982 1.4563 1.4621 1.8832 1.1 1.0939 1.0912 1.0932 1.101 1.0896 0.7838 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0088|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0026|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0088 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 8 27 27 28 28 29 2 2 19 18 18 18 20 20 21 18 18 18 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 6 7 7 3 18 18 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 27 28 29 30 29 30 29 30 30 19 23 23 20 21 22 21 22 22 24 25 26 25 26 26 121.5376 119.5372 118.9145 120.6884 120.2305 119.0662 116.7534 124.2456 118.9591 120.6591 120.0307 119.3033 120.7073 118.593 120.696 119.5628 119.6911 120.7353 117.7546 128.8624 113.3676 120.4654 118.6233 120.906 119.4719 120.6399 119.8637 123.1815 118.6599 118.1561 97.7271 109.6297 115.1424 120.8954 113.9167 88.9099 85.9496 103.076 115.0057 115.8183 111.828 111.4276 113.5309 108.5359 109.8132 107.5305 108.7515 108.5491 109.483 111.3452 109.869 108.9582 108.3607 108.7658 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0008|-DE/DX = -0.0007|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0013|-DE/DX = 0.0015|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0018|-DE/DX = -0.0003|-DE/DX = -0.002|-DE/DX = 0.0002|-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 = 0.0|-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 6 6 7 7 2 2 7 7 1 1 18 18 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 3 13 13 13 13 4 4 14 14 9 9 15 15 2 2 2 23 23 23 2 2 2 19 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 17 17 12 12 12 12 13 13 13 13 19 19 19 19 19 19 23 23 23 23 23 3 18 3 18 5 11 5 11 4 8 4 8 19 23 19 23 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 27 28 29 30 27 28 29 30 13 15 13 15 8 16 8 16 20 21 22 20 21 22 24 25 26 24 25 1.4658 -177.1166 -179.7319 1.6857 1.2122 -179.9723 -177.5973 1.2182 -3.2732 174.3412 175.3255 -7.0601 -37.9122 91.2092 143.4825 -87.3961 2.574 -178.388 -175.1723 3.8657 -179.7687 1.7652 -2.2033 179.3306 -0.0308 179.2802 -179.0758 0.2352 -2.1092 178.7264 176.9418 -2.2225 -1.9137 179.2835 178.7899 -0.013 -1.2266 178.189 177.4723 -3.1121 -29.3005 -55.4893 -150.3398 64.0714 152.1782 125.9894 31.1389 -114.4499 -1.2973 -179.4924 177.8478 -0.3473 3.0516 -176.3667 -178.7391 1.8426 73.8918 -166.6024 -48.0845 -55.4241 64.0817 -177.4004 167.8844 -71.5685 48.9942 -60.7255 59.8217 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0013|-DE/DX = -0.0017|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0012|-DE/DX = -0.0017|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.374081 0.000000 2.442807 1.436704 0.000000 2.783651 2.440026 1.428808 0.000000 2.395771 2.800042 2.473817 1.418296 0.000000 1.407988 2.427847 2.844183 2.418593 1.364421 0.000000 1.083609 2.128473 3.423828 3.867004 3.368105 2.152212 0.000000 3.782980 2.543548 1.440769 2.471998 3.776667 4.281278 4.665874 0.000000 4.201304 3.749431 2.465706 1.417898 2.447549 3.700839 5.284509 2.837446 0.000000 3.388674 3.885008 3.445105 2.159169 1.085079 2.133211 4.273573 4.628639 2.646819 0.000000 2.160994 3.399955 3.928094 3.407621 2.132818 1.084119 2.468999 5.364838 4.578650 2.472400 0.000000 5.046863 4.259218 2.825533 2.414942 3.698120 4.831613 6.110562 2.454854 1.363966 4.006529 5.793473 0.000000 4.855310 3.765097 2.416210 2.776452 4.193095 5.040161 5.832193 1.381474 2.395542 4.796791 6.096801 1.409450 0.000000 4.803698 4.598181 3.439668 2.159261 2.647571 4.008871 5.865096 3.922553 1.085225 2.382239 4.700254 2.135107 3.390202 0.000000 6.104582 5.343626 3.909731 3.404541 4.576864 5.794308 7.175147 3.422764 2.131701 4.698781 6.704516 1.084461 2.164438 2.474064 0.000000 5.836950 4.660017 3.403272 3.861083 5.276564 6.105653 6.769425 2.127403 3.364189 5.856317 7.168245 2.146948 1.085679 4.269880 2.461995 0.000000 4.619660 3.249094 2.736965 4.001071 5.205100 5.455159 5.266118 1.592465 4.416625 6.134643 6.515345 3.837621 2.487879 5.500980 4.647376 2.585245 0.000000 2.434172 1.433199 2.473633 3.753669 4.231804 3.736653 2.646616 2.948247 4.935697 5.316530 4.594044 5.164371 4.324318 5.876844 6.223792 4.991281 2.887185 0.000000 2.878520 2.448059 3.686367 4.838578 5.052062 4.258688 2.587024 4.222159 6.101812 6.111705 4.894532 6.414828 5.589606 6.984872 7.477749 6.221049 3.996513 1.456330 0.000000 2.852169 2.882429 4.279268 5.268183 5.221892 4.206541 2.180395 5.030976 6.619894 6.236744 4.641170 7.093383 6.391233 7.417428 8.173991 7.100843 4.944205 2.147107 1.100007 0.000000 3.947976 3.352617 4.438625 5.709071 6.062456 5.333605 3.646178 4.682088 6.887593 7.134116 5.985909 7.030592 6.041029 7.831856 8.060591 6.516330 4.072361 2.080975 1.093922 1.769631 0.000000 2.923375 2.636903 3.747776 4.771674 4.921149 4.151029 2.709501 4.325823 6.008978 5.932276 4.745644 6.365243 5.616469 6.846261 7.409445 6.265204 4.244111 2.095003 1.091239 1.781171 1.773966 0.000000 3.231309 2.397920 3.227825 4.434312 4.924620 4.454867 3.325175 3.540608 5.522396 5.966961 5.254478 5.679943 4.820682 6.448417 6.691628 5.404254 3.295163 1.462085 2.411296 2.686024 2.676078 3.356979 0.000000 4.214976 3.328837 4.087352 5.388332 5.967007 5.495621 4.196988 4.109827 6.401284 7.020337 6.283347 6.394329 5.369596 7.376324 7.365177 5.777409 3.425800 2.097374 2.664056 3.016006 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4.337578 3.689643 4.805109 6.085727 6.449645 6.348075 2.368759 4.964412 6.943548 7.514159 4.126367 2.731410 6.017036 4.732630 2.370720 1.202998 3.984144 4.928000 5.945752 4.871384 5.039999 4.441163 4.424993 5.525673 4.142496 2.366998 1.954087 0.000000 4.857784 3.517690 3.315072 4.635408 5.738420 5.835732 5.357778 2.435368 5.162852 6.709381 6.858676 4.657362 3.367219 6.233591 5.463696 3.440423 1.198172 2.819260 3.934686 4.767972 3.845857 4.466864 2.694586 2.583830 3.775750 2.339289 1.987207 2.228364 2.025192 0.000000 1.0129730 0.6752904 0.4395325 1 -546.409464133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.97D-14 1.08D-09 XBig12= 1.09D+02 4.50D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.97D-14 1.08D-09 XBig12= 1.02D+01 4.37D-01. 90 vectors produced by pass 2 Test12= 1.97D-14 1.08D-09 XBig12= 2.69D-01 1.01D-01. 90 vectors produced by pass 3 Test12= 1.97D-14 1.08D-09 XBig12= 2.92D-03 5.75D-03. 90 vectors produced by pass 4 Test12= 1.97D-14 1.08D-09 XBig12= 2.35D-05 4.67D-04. 90 vectors produced by pass 5 Test12= 1.97D-14 1.08D-09 XBig12= 1.58D-07 2.98D-05. 89 vectors produced by pass 6 Test12= 1.97D-14 1.08D-09 XBig12= 1.04D-09 2.15D-06. 36 vectors produced by pass 7 Test12= 1.97D-14 1.08D-09 XBig12= 6.11D-12 1.78D-07. 3 vectors produced by pass 8 Test12= 1.97D-14 1.08D-09 XBig12= 3.68D-14 1.44D-08. 1 vectors produced by pass 9 Test12= 1.97D-14 1.08D-09 XBig12= 9.93D-17 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 669 with 93 vectors. Isotropic polarizability for W= 0.000000 196.99 Bohr**3. 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3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10436 0.88467 0.22232 0.23026 0.19116 0.75138 0.50390 0.52241 0.46547 0.45555 0.20543 0.24088 0.32665 0.03532 -0.10473 0.06278 0.12818 0.00839 0.00900 0.00694 0.01663 0.01517 1.10451 0.88471 0.22177 0.21260 0.19052 0.75650 0.50960 0.50355 0.46642 0.40011 0.16174 0.11191 0.30485 0.09486 0.02248 0.09139 -0.13895 0.01017 0.01144 0.01648 0.02884 0.02687 1.10445 0.88485 0.21913 0.22725 0.18262 0.75826 0.51638 0.52592 0.46228 0.41228 0.21196 0.18967 0.35396 -0.17003 -0.29022 0.00374 -0.00756 0.00716 0.00957 0.01141 0.01909 0.02247 1.10441 0.88484 0.22117 0.23306 0.18039 0.76080 0.51622 0.53370 0.45803 0.37033 0.19503 0.18275 0.31604 -0.09317 -0.11482 -0.12854 -0.07398 0.00804 0.00994 0.01319 0.02067 0.02093 1.10440 0.88466 0.21877 0.23881 0.18286 0.75510 0.50660 0.52685 0.45318 0.45862 0.21705 0.21726 0.33470 0.03932 -0.02399 0.03572 0.01784 0.00549 0.00773 0.01085 0.01637 0.01801 1.10440 0.88468 0.21802 0.24013 0.18222 0.75482 0.50275 0.53381 0.45179 0.43487 0.27510 0.15599 0.33810 0.19957 0.06319 -0.03411 0.05773 0.00495 0.00661 0.01340 0.01863 0.01623 0.27274 0.49210 0.05466 -0.01029 0.00629 0.01339 0.00578 1.10449 0.88477 0.21633 0.23963 0.17105 0.75396 0.50911 0.54432 0.43306 0.45560 0.18257 0.22331 0.33556 -0.02421 -0.35974 0.04076 -0.10232 0.00500 0.00762 0.00991 0.01805 0.01573 1.10440 0.88466 0.23037 0.22750 0.18224 0.75616 0.51586 0.52003 0.44978 0.44646 0.21725 0.21236 0.34511 0.03563 0.02680 0.00986 0.04360 0.00574 0.00847 0.00904 0.01508 0.02020 0.27221 0.49474 0.04302 -0.01475 0.00716 0.01076 0.00684 0.27230 0.49526 0.02444 -0.05005 0.01265 0.00443 0.00754 1.10440 0.88466 0.23046 0.23061 0.17924 0.75564 0.51809 0.52275 0.44627 0.44568 0.19788 0.23500 0.33177 0.25710 0.07222 0.07781 0.04352 0.00727 0.00930 0.00677 0.01766 0.01829 1.10444 0.88467 0.22227 0.23893 0.17460 0.75748 0.51044 0.53086 0.43756 0.46457 0.27647 0.15733 0.35624 0.16409 0.08260 0.17517 0.04364 0.00435 0.00530 0.01224 0.02077 0.01739 0.27232 0.49378 0.03986 -0.02485 0.00757 0.01039 0.00674 0.27237 0.49554 0.02683 -0.04667 0.00588 0.01305 0.00556 0.27356 0.49075 0.04223 -0.04931 0.01340 0.00446 0.00676 1.13267 0.85420 0.19943 0.11806 0.13936 0.65028 0.42516 0.28217 0.32301 0.43960 0.22031 0.13537 0.18455 0.21149 0.05431 -0.02050 0.04723 0.00987 0.00878 0.02828 0.02062 0.01327 1.09536 0.89600 0.32619 0.23370 0.22970 0.83811 0.70412 0.55334 0.54927 0.74555 0.60819 0.33072 0.33257 -0.34764 0.00416 -0.08946 -0.07772 0.00785 0.00608 0.00937 0.00446 0.00671 1.10436 0.88491 0.22250 0.19658 0.21743 0.73652 0.52488 0.47947 0.51488 0.50016 0.34586 0.20838 0.30154 0.09061 -0.00894 -0.01276 -0.00616 0.01484 0.00538 0.01309 0.01075 0.02082 0.27239 0.48096 0.07167 0.01095 0.01179 0.00534 0.00430 0.27273 0.47924 0.04380 0.00307 0.00853 0.00721 0.00532 0.27268 0.47517 0.03293 -0.00599 0.00512 0.00360 0.01248 1.10439 0.88483 0.21993 0.22747 0.18710 0.74150 0.52158 0.53336 0.46111 0.48223 0.33301 0.36450 0.16169 0.13052 0.04797 0.01440 -0.03016 0.01841 0.01420 0.01363 0.00979 0.00888 0.27310 0.47828 0.03825 -0.00540 0.00789 0.00831 0.00485 0.27185 0.47985 0.05685 -0.00332 0.01212 0.00552 0.00304 0.27311 0.46813 0.03898 0.01414 0.00505 0.01140 0.00537 0.23882 0.44802 0.18837 -0.10136 0.02220 0.00378 0.00314 0.25452 0.52341 0.09062 0.02502 0.01156 0.00241 0.00355 0.26251 0.54331 0.19543 -0.00314 0.00910 0.00200 0.00213 0.26462 0.53410 0.17616 -0.03762 0.00313 0.00337 0.00702 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 C C C C C C H C C H H C C H H H B N C H H H C H H H H H H H -0.282088 0.007652 0.345378 0.380968 -0.226187 -0.422876 0.165322 0.335459 -0.266607 0.180025 0.233426 -0.592412 -0.641396 0.194196 0.227435 0.218154 -0.477551 0.033390 -0.365103 0.142609 0.180095 0.204018 -0.450322 0.194725 0.174088 0.183806 0.197037 0.088904 -0.011357 0.049212 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 9 12 13 17 18 19 23 C C C C C C C C C C B N C C -0.116766 0.007652 0.345378 0.380968 -0.046162 -0.189449 0.335459 -0.072411 -0.364977 -0.423242 -0.153755 0.033390 0.161619 0.102296 -0.00000 216.305 16.488 234.541 -41.499 8.913 140.133 207.753 15.454 216.622 -34.784 3.827 143.174 -379.3485 -35.3700 -8.6757 -0.0003 0.0005 0.0006 11.8644 26.5338 133.5056 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -379.3032 3.1334 133.2947 142.5093 177.6675 187.6816 214.7192 256.9350 288.3133 309.6955 323.1387 346.3698 404.9815 413.2086 455.0605 476.4051 495.8981 502.9286 537.6933 557.6565 568.0400 599.6006 640.6646 662.8289 687.7891 771.7585 791.4735 804.9404 810.7462 824.8310 871.3233 918.2810 927.4959 945.9582 956.8164 1004.3209 1014.4966 1018.3647 1055.2064 1076.1764 1092.1030 1116.6460 1127.3202 1137.0945 1177.9733 1190.1743 1195.2787 1208.5887 1219.5463 1227.8803 1238.7196 1253.5818 1276.2409 1337.0616 1372.5039 1397.6298 1413.4567 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