20-Dec-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:1.6,0,0;-1.6,0,0;1.7794,-1.2688,-1.191;1.9016,1.248,-1.1715;-1.7794,1.2688,1.191;-1.9016,-1.248,1.1715;2.6852,-1.7261,-1.0966;2.3814,2.0856,-.866;-2.6852,1.7261,1.0966;-2.3814,-2.0856,.866;1.6132,-.6717,-2.5257;2.2234,.745,-2.5053;2.0673,-1.3072,-3.2928;.5385,-.599,-2.7295;3.3125,.7012,-2.6803;1.7826,1.3748,-3.29;-1.6132,.6717,2.5257;-2.2234,-.745,2.5053;-2.0673,1.3072,3.2928;-.5385,.599,2.7295;-3.3125,-.7012,2.6803;-1.7826,-1.3748,3.29; /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /nqs/cpye/Gau-31979.inp -scrdir=/nqs/cpye/ mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PEtAm2_bis_Ci_1_PPrelaxedscan.chk #N ub3lyp/6-31g* FOpt=(CalcFC,z-matrix) geom=modify SCF=(XQC,IntRep) g 1/10=4,14=-1,18=40,26=3,29=6,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3 4/7=2,9=2,13=1/1 5/5=2,8=3,13=1,17=20,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,7=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/10=4,14=-1,18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3 4/7=2,9=2,13=1/1 5/5=2,8=3,13=1,17=20,38=5/2,8 7//1,2,3,16 1/14=-1,18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Berny optimization. 3.00e-01 1.00e-07 1.00e-06 Berny optimization. local minimum Step number 40 out of a maximum of 40 on scan point 5 out of 5 All quantities printed in internal units (Hartrees-Bohrs-Radians) 4 2.0447629 0.4819712 0.4670373 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:2,0,0;-2,0,0;2.8133,-.9542,-1.2133;1.1358,.9217,-1.172;-2.8133,.9542,1.2133;-1.1358,-.9217,1.172;3.8194,-.8157,-1.2465;.1363,1.0614,-1.0131;-3.8194,.8157,1.2465;-.1363,-1.0614,1.0131;2.1567,-.7857,-2.5234;1.5396,.6211,-2.5536;2.8754,-.9467,-3.3334;1.365,-1.5405,-2.6174;2.2761,1.3642,-2.8926;.6741,.6741,-3.2221;-2.1567,.7857,2.5234;-1.5396,-.6211,2.5536;-2.8754,.9467,3.3334;-1.365,1.5405,2.6174;-2.2761,-1.3642,2.8926;-.6741,-.6741,3.2221; 2.0026202 0.4541510 0.4147866 functional with IExCor= 402 diagonalized for initial guess. = 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 : IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 = 1.000000 1.000000 1.000000 1.000000 (AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(?A) (?A)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU) 0.1630 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 197.606 6.891 98.692 -50.026 -3.064 132.434 407.196 20.307 162.975 -51.138 -6.700 172.437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P P N N N N H H H H C C H H H H C C H H H H 31 31 14 14 14 14 1 1 1 1 13 13 1 1 1 1 13 13 1 1 1 1 0.03287 -0.03287 0.00951 0.03238 -0.00951 -0.03238 0.00505 0.00116 -0.00505 -0.00116 -0.00051 -0.00205 -0.00008 0.00010 0.00145 0.00073 0.00051 0.00205 0.00008 -0.00010 -0.00145 -0.00073 29.76829 -29.76829 1.53613 5.23039 -1.53613 -5.23039 11.27955 2.59586 -11.27955 -2.59586 -0.28668 -1.15334 -0.17577 0.22549 3.24574 1.63594 0.28668 1.15334 0.17577 -0.22549 -3.24574 -1.63594 10.62207 -10.62207 0.54813 1.86633 -0.54813 -1.86633 4.02482 0.92627 -4.02482 -0.92627 -0.10229 -0.41154 -0.06272 0.08046 1.15816 0.58375 0.10229 0.41154 0.06272 -0.08046 -1.15816 -0.58375 9.92963 -9.92963 0.51240 1.74467 -0.51240 -1.74467 3.76245 0.86589 -3.76245 -0.86589 -0.09562 -0.38471 -0.05863 0.07522 1.08266 0.54569 0.09562 0.38471 0.05863 -0.07522 -1.08266 -0.54569 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.878342 -0.878342 0.033221 0.147789 -0.033221 -0.147789 -0.001336 -0.002563 0.001336 0.002563 -0.003645 -0.003234 -0.001257 -0.001312 -0.000289 -0.001622 0.003645 0.003234 0.001257 0.001312 0.000289 0.001622 -0.446416 0.446416 -0.015852 -0.067515 0.015852 0.067515 0.002400 0.008367 -0.002400 -0.008367 0.000137 0.000604 -0.000319 -0.000155 -0.001095 -0.001277 -0.000137 -0.000604 0.000319 0.000155 0.001095 0.001277 -0.431925 0.431925 -0.017369 -0.080274 0.017369 0.080274 -0.001063 -0.005804 0.001063 0.005804 0.003508 0.002629 0.001576 0.001466 0.001384 0.002899 -0.003508 -0.002629 -0.001576 -0.001466 -0.001384 -0.002899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.125810 0.125810 0.021110 -0.062039 -0.021110 0.062039 -0.004248 0.004749 0.004248 -0.004749 0.000204 -0.000863 0.000011 0.000655 0.000161 -0.000065 -0.000204 0.000863 -0.000011 -0.000655 -0.000161 0.000065 0.315781 -0.315781 -0.004107 0.023263 0.004107 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2.146 4 N 14 0.9343 0.3476 -0.0791 0.1177 -0.0911 0.9889 -0.3365 0.9332 0.126 -0.0414 0.0176 0.0238 -1.598 0.68 0.917 -0.57 0.243 0.327 -0.533 0.227 0.306 5 N 14 0.9612 -0.2578 0.0987 -0.2203 -0.5009 0.837 0.1663 0.8262 0.5382 -0.1668 0.0817 0.0851 -6.434 3.151 3.282 -2.296 1.124 1.171 -2.146 1.051 1.095 6 N 14 0.7611 0.5542 -0.3369 0.3977 0.0115 0.9174 -0.5123 0.8323 0.2116 -0.0045 -9.0E-4 0.0055 -2.416 -0.504 2.92 -0.862 -0.18 1.042 -0.806 -0.168 0.974 7 H 1 -0.2237 -0.1654 0.9605 0.9112 -0.3852 0.1459 0.3459 0.9079 0.2369 -0.0069 -0.0043 0.0111 -3.666 -2.283 5.949 -1.308 -0.815 2.123 -1.223 -0.762 1.984 8 H 1 -0.5123 0.8323 0.2116 0.3977 0.0115 0.9174 0.7611 0.5542 -0.3369 -0.0055 9.0E-4 0.0045 -2.92 0.504 2.416 -1.042 0.18 0.862 -0.974 0.168 0.806 9 H 1 0.3459 0.9079 0.2369 0.9112 -0.3852 0.1459 -0.2237 -0.1654 0.9605 -0.0111 0.0043 0.0069 -5.949 2.283 3.666 -2.123 0.815 1.308 -1.984 0.762 1.223 10 H 1 0.9966 -0.0541 -0.0629 0.0546 0.9985 0.0068 0.0625 -0.0102 0.998 -0.0037 1.0E-4 0.0035 -0.494 0.02 0.475 -0.176 0.007 0.169 -0.165 0.007 0.158 11 C 13 0.9644 0.121 0.2352 -0.0053 0.8979 -0.4403 -0.2644 0.4233 0.8665 -0.0038 0.0 0.0038 -0.505 -0.003 0.508 -0.18 -0.001 0.181 -0.168 -0.001 0.169 12 C 13 0.9981 0.0314 -0.0525 -0.0471 0.942 -0.3322 0.039 0.3341 0.9417 -0.0013 -6.0E-4 0.0019 -0.674 -0.316 0.99 -0.241 -0.113 0.353 -0.225 -0.105 0.33 13 H 1 0.8468 -0.0743 -0.5267 -0.0604 0.9704 -0.2339 0.5285 0.2299 0.8172 -0.0032 -3.0E-4 0.0036 -1.715 -0.184 1.899 -0.612 -0.066 0.678 -0.572 -0.061 0.633 14 H 1 0.7943 -0.388 0.4674 0.3103 0.9206 0.2369 -0.5223 -0.0432 0.8517 -0.0013 -0.0011 0.0024 -0.71 -0.566 1.276 -0.253 -0.202 0.455 -0.237 -0.189 0.425 15 H 1 0.9949 0.0426 -0.0915 -0.0309 0.9917 0.1252 0.096 -0.1217 0.9879 -0.0017 -0.0013 0.003 -0.889 -0.715 1.604 -0.317 -0.255 0.572 -0.296 -0.239 0.535 16 H 1 0.0625 -0.0102 0.998 0.0546 0.9985 0.0068 0.9966 -0.0541 -0.0629 -0.0035 -1.0E-4 0.0037 -0.475 -0.02 0.494 -0.169 -0.007 0.176 -0.158 -0.007 0.165 17 C 13 -0.2644 0.4233 0.8665 -0.0053 0.8979 -0.4403 0.9644 0.121 0.2352 -0.0038 0.0 0.0038 -0.508 0.003 0.505 -0.181 0.001 0.18 -0.169 0.001 0.168 18 C 13 0.039 0.3341 0.9417 -0.0471 0.942 -0.3322 0.9981 0.0314 -0.0525 -0.0019 6.0E-4 0.0013 -0.99 0.316 0.674 -0.353 0.113 0.241 -0.33 0.105 0.225 19 H 1 0.5285 0.2299 0.8172 -0.0604 0.9704 -0.2339 0.8468 -0.0743 -0.5267 -0.0036 3.0E-4 0.0032 -1.899 0.184 1.715 -0.678 0.066 0.612 -0.633 0.061 0.572 20 H 1 -0.5223 -0.0432 0.8517 0.3103 0.9206 0.2369 0.7943 -0.388 0.4674 -0.0024 0.0011 0.0013 -1.276 0.566 0.71 -0.455 0.202 0.253 -0.425 0.189 0.237 21 H 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 15 15 7 7 7 7 1 1 1 1 6 6 1 1 1 1 6 6 1 1 1 1 -0.022010064 0.000387221 0.000056188 0.022010063 -0.000387221 -0.000056187 -0.000336199 0.000424458 -0.000318404 0.000296731 -0.000952967 -0.000059921 0.000336199 -0.000424459 0.000318403 -0.000296731 0.000952968 0.000059919 0.000000230 -0.000232934 -0.000052066 -0.000374822 0.000566772 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5.76238 3.92592 -5.76238 -3.92592 -0.32434 -0.26017 -0.34205 0.66809 2.37858 0.19493 0.32434 0.26017 0.34205 -0.66809 -2.37858 -0.19493 19.83180 -19.83180 0.66061 0.62743 -0.66061 -0.62743 5.38675 3.67000 -5.38675 -3.67000 -0.30320 -0.24321 -0.31975 0.62454 2.22352 0.18222 0.30320 0.24321 0.31975 -0.62454 -2.22352 -0.18222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.778306 -0.778306 -0.108502 -0.170671 0.108502 0.170671 0.019016 0.005246 -0.019016 -0.005246 -0.006230 -0.003969 -0.003633 -0.003061 -0.004200 -0.003354 0.006230 0.003969 0.003633 0.003061 0.004200 0.003354 0.303596 -0.303596 0.226164 0.367027 -0.226164 -0.367027 -0.008948 0.005259 0.008948 -0.005259 0.001747 -0.000714 -0.002106 -0.000651 -0.001531 -0.001303 -0.001747 0.000714 0.002106 0.000651 0.001531 0.001303 -1.081902 1.081902 -0.117663 -0.196357 0.117663 0.196357 -0.010067 -0.010505 0.010067 0.010505 0.004483 0.004683 0.005739 0.003712 0.005731 0.004658 -0.004483 -0.004683 -0.005739 -0.003712 -0.005731 -0.004658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 1.525912 -1.525912 0.077988 0.222091 -0.077988 -0.222091 -0.008062 -0.020787 0.008062 0.020787 -0.006333 -0.003909 -0.000271 0.001873 -0.000246 -0.000284 0.006333 0.003909 0.000271 -0.001873 0.000246 0.000284 -0.029906 0.029906 -0.005993 0.019540 0.005993 -0.019540 -0.003326 0.009020 0.003326 -0.009020 0.003986 0.002226 -0.001062 0.004544 -0.001646 0.005597 -0.003986 -0.002226 0.001062 -0.004544 0.001646 -0.005597 -0.025795 0.025795 -0.020480 0.003984 0.020480 -0.003984 0.003009 0.004746 -0.003009 -0.004746 -0.001317 -0.001281 0.000932 0.003329 -0.003094 0.000410 0.001317 0.001281 -0.000932 -0.003329 0.003094 -0.000410 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0083 0.0094 0.9999 -0.6505 0.7595 -0.0017 0.7594 0.6504 -0.0125 -1.0824 -1.0033 2.0857 -233.996 -216.9 450.896 -83.496 -77.395 160.891 -78.053 -72.35 150.403 1 P 31 0.7594 0.6504 -0.0125 -0.6505 0.7595 -0.0017 0.0083 0.0094 0.9999 -2.0857 1.0033 1.0824 -450.896 216.9 233.996 -160.891 77.395 83.496 -150.403 72.35 78.053 2 P 31 0.9601 -0.2013 0.1942 -0.1775 0.0983 0.9792 0.2162 0.9746 -0.0587 -0.1261 -0.1186 0.2447 -4.862 -4.575 9.437 -1.735 -1.633 3.368 -1.622 -1.526 3.148 3 N 14 0.9054 -0.3212 -0.2776 0.256 -0.1086 0.9605 0.3387 0.9407 0.0161 -0.2555 -0.1916 0.4471 -9.853 -7.39 17.242 -3.516 -2.637 6.152 -3.287 -2.465 5.751 4 N 14 0.2162 0.9746 -0.0587 -0.1775 0.0983 0.9792 0.9601 -0.2013 0.1942 -0.2447 0.1186 0.1261 -9.437 4.575 4.862 -3.368 1.633 1.735 -3.148 1.526 1.622 5 N 14 0.3387 0.9407 0.0161 0.256 -0.1086 0.9605 0.9054 -0.3212 -0.2776 -0.4471 0.1916 0.2555 -17.242 7.39 9.853 -6.152 2.637 3.516 -5.751 2.465 3.287 6 N 14 0.1204 0.7464 -0.6545 0.2663 0.6109 0.7456 0.9563 -0.264 -0.1252 -0.0129 -0.0088 0.0217 -6.876 -4.69 11.566 -2.454 -1.673 4.127 -2.294 -1.564 3.858 7 H 1 -0.5835 -0.5299 0.6154 0.3785 0.493 0.7834 0.7185 -0.6901 0.0871 -0.0231 -0.0032 0.0263 -12.348 -1.686 14.034 -4.406 -0.602 5.008 -4.119 -0.562 4.681 8 H 1 0.9563 -0.264 -0.1252 0.2663 0.6109 0.7456 0.1204 0.7464 -0.6545 -0.0217 0.0088 0.0129 -11.566 4.69 6.876 -4.127 1.673 2.454 -3.858 1.564 2.294 9 H 1 0.7185 -0.6901 0.0871 0.3785 0.493 0.7834 -0.5835 -0.5299 0.6154 -0.0263 0.0032 0.0231 -14.034 1.686 12.348 -5.008 0.602 4.406 -4.681 0.562 4.119 10 H 1 0.8765 0.4392 -0.1972 -0.187 0.6881 0.7011 0.4436 -0.5776 0.6853 -0.0103 0.0021 0.0082 -1.382 0.285 1.097 -0.493 0.102 0.391 -0.461 0.095 0.366 11 C 13 0.8427 0.528 -0.1054 -0.423 0.7704 0.477 0.3331 -0.3574 0.8726 -0.0067 6.0E-4 0.0061 -0.899 0.086 0.813 -0.321 0.031 0.29 -0.3 0.029 0.271 12 C 13 0.9894 0.105 0.1002 -0.0919 0.9875 -0.1281 -0.1124 0.1176 0.9867 -0.0038 -0.0022 0.006 -2.011 -1.175 3.186 -0.718 -0.419 1.137 -0.671 -0.392 1.063 13 H 1 0.9003 -0.0529 -0.432 -0.1361 0.9085 -0.395 0.4134 0.4145 0.8108 -0.0054 -0.0024 0.0077 -2.855 -1.269 4.125 -1.019 -0.453 1.472 -0.952 -0.423 1.376 14 H 1 0.9241 0.3013 0.2352 -0.3597 0.8936 0.2685 -0.1293 -0.3327 0.9341 -0.0047 -0.0024 0.0071 -2.507 -1.26 3.767 -0.895 -0.45 1.344 -0.836 -0.42 1.257 15 H 1 0.8852 0.0883 -0.4567 -0.0906 0.9957 0.0168 0.4563 0.0265 0.8894 -0.0063 -0.0013 0.0075 -3.346 -0.678 4.024 -1.194 -0.242 1.436 -1.116 -0.226 1.342 16 H 1 0.4436 -0.5776 0.6853 -0.187 0.6881 0.7011 0.8765 0.4392 -0.1972 -0.0082 -0.0021 0.0103 -1.097 -0.285 1.382 -0.391 -0.102 0.493 -0.366 -0.095 0.461 17 C 13 0.3331 -0.3574 0.8726 -0.423 0.7704 0.477 0.8427 0.528 -0.1054 -0.0061 -6.0E-4 0.0067 -0.813 -0.086 0.899 -0.29 -0.031 0.321 -0.271 -0.029 0.3 18 C 13 -0.1124 0.1176 0.9867 -0.0919 0.9875 -0.1281 0.9894 0.105 0.1002 -0.006 0.0022 0.0038 -3.186 1.175 2.011 -1.137 0.419 0.718 -1.063 0.392 0.671 19 H 1 0.4134 0.4145 0.8108 -0.1361 0.9085 -0.395 0.9003 -0.0529 -0.432 -0.0077 0.0024 0.0054 -4.125 1.269 2.855 -1.472 0.453 1.019 -1.376 0.423 0.952 20 H 1 -0.1293 -0.3327 0.9341 -0.3597 0.8936 0.2685 0.9241 0.3013 0.2352 -0.0071 0.0024 0.0047 -3.767 1.26 2.507 -1.344 0.45 0.895 -1.257 0.42 0.836 21 H 1 (?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?E)|(?E)|(?E)|(?E)|(?F)|(?F)|(?F)|(?F)|(?A)|(?A)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?A)|(?A)|(?A)|(?A)|(?H)|(?H)|(?H)|(?H)|(?A)|(?A)|(?H)|(?H)|(?A)|(?A)|(?A)|(?A)|(?I)|(?I)|(?I)|(?I)|(?A)|(?A)|(?A)|(?A)|(?J)|(?J)|(?J)|(?J)|(?A)|(?A)|(?A)|(?A)|Beta|Orbitals: (?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?E)|(?E)|(?E)|(?E)|(?F)|(?F)|(?F)|(?F)|(?A)|(?A)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?A)|(?A)|(?A)|(?A)|(?H)|(?H)|(?H)|(?H)|(?A)|(?A)|(?H)|(?H)|(?A)|(?A)|(?A)|(?A)|(?I)|(?I)|(?I)|(?I)|(?A)|(?A)|(?A)|(?A)|(?J)|(?J)|(?J)|(?J)|(?A)|(?A)|(?A)|(?A)|Unable|to|determine|electronic|state:|an|orbital|has|unidentified|symmetry.|Alpha|occ.|eigenvalues|--|-77.09394|-77.09252|-14.31871|-14.31751|-14.31720|Alpha|occ.|eigenvalues|--|-14.31710|-10.21103|-10.21098|-10.20902|-10.20902|Alpha|occ.|eigenvalues|--|-6.55635|-6.55486|-4.71981|-4.71896|-4.71779|Alpha|occ.|eigenvalues|--|-4.71543|-4.71491|-4.71268|-0.91675|-0.91475|Alpha|occ.|eigenvalues|--|-0.84039|-0.83827|-0.71404|-0.71243|-0.59760|Alpha|occ.|eigenvalues|--|-0.59684|-0.57140|-0.56222|-0.48917|-0.48650|Alpha|occ.|eigenvalues|--|-0.46520|-0.46271|-0.43995|-0.43829|-0.38613|Alpha|occ.|eigenvalues|--|-0.38344|-0.37829|-0.37501|-0.35451|-0.35356|Alpha|occ.|eigenvalues|--|-0.29409|-0.28721|-0.27768|-0.26017|-0.22699|Alpha|occ.|eigenvalues|--|-0.22175|-0.13738|Alpha|virt.|eigenvalues|--|-0.03595|0.02979|0.04979|0.06434|0.07864|Alpha|virt.|eigenvalues|--|0.11023|0.12087|0.13069|0.13224|0.13614|Alpha|virt.|eigenvalues|--|0.15245|0.15635|0.16178|0.17512|0.17700|Alpha|virt.|eigenvalues|--|0.19090|0.20330|0.20687|0.22673|0.23582|Alpha|virt.|eigenvalues|--|0.23599|0.28402|0.28778|0.30098|0.32493|Alpha|virt.|eigenvalues|--|0.37791|0.38976|0.40316|0.41626|0.42513|Alpha|virt.|eigenvalues|--|0.52112|0.53229|0.54498|0.55595|0.55644|Alpha|virt.|eigenvalues|--|0.57256|0.58010|0.58877|0.60325|0.62074|Alpha|virt.|eigenvalues|--|0.62630|0.64835|0.65449|0.66348|0.68370|Alpha|virt.|eigenvalues|--|0.71820|0.72583|0.75221|0.75689|0.77661|Alpha|virt.|eigenvalues|--|0.78162|0.82616|0.83967|0.84152|0.85829|Alpha|virt.|eigenvalues|--|0.86317|0.87859|0.88926|0.89831|0.90933|Alpha|virt.|eigenvalues|--|0.91345|0.91549|0.92975|0.93741|0.93872|Alpha|virt.|eigenvalues|--|0.95099|0.96199|0.99076|0.99784|1.00029|Alpha|virt.|eigenvalues|--|1.01132|1.02134|1.03056|1.11687|1.13868|Alpha|virt.|eigenvalues|--|1.14606|1.15267|1.17750|1.25759|1.29422|Alpha|virt.|eigenvalues|--|1.30114|1.39619|1.40483|1.47954|1.48685|Alpha|virt.|eigenvalues|--|1.59858|1.60173|1.61870|1.65422|1.74052|Alpha|virt.|eigenvalues|--|1.74767|1.79718|1.79928|1.85206|1.85708|Alpha|virt.|eigenvalues|--|1.97414|1.97669|2.01995|2.02981|2.05878|Alpha|virt.|eigenvalues|--|2.06023|2.06616|2.07074|2.13214|2.13498|Alpha|virt.|eigenvalues|--|2.17913|2.18672|2.25402|2.25594|2.31980|Alpha|virt.|eigenvalues|--|2.32536|2.35498|2.35568|2.40416|2.41334|Alpha|virt.|eigenvalues|--|2.43973|2.44551|2.46480|2.46987|2.62738|Alpha|virt.|eigenvalues|--|2.62832|2.64903|2.65426|2.78582|2.78654|Alpha|virt.|eigenvalues|--|3.55678|3.56237|3.77286|3.81578|3.85263|Alpha|virt.|eigenvalues|--|3.97640|4.23409|4.23506|4.46296|4.47057|Beta|occ.|eigenvalues|--|-77.09394|-77.09252|-14.31871|-14.31751|-14.31720|Beta|occ.|eigenvalues|--|-14.31710|-10.21103|-10.21098|-10.20902|-10.20902|Beta|occ.|eigenvalues|--|-6.55635|-6.55486|-4.71981|-4.71896|-4.71779|Beta|occ.|eigenvalues|--|-4.71543|-4.71491|-4.71268|-0.91675|-0.91475|Beta|occ.|eigenvalues|--|-0.84039|-0.83827|-0.71404|-0.71243|-0.59760|Beta|occ.|eigenvalues|--|-0.59684|-0.57140|-0.56222|-0.48917|-0.48650|Beta|occ.|eigenvalues|--|-0.46520|-0.46271|-0.43995|-0.43829|-0.38613|Beta|occ.|eigenvalues|--|-0.38344|-0.37829|-0.37501|-0.35451|-0.35356|Beta|occ.|eigenvalues|--|-0.29409|-0.28721|-0.27768|-0.26017|-0.22699|Beta|occ.|eigenvalues|--|-0.22175|-0.13738|Beta|virt.|eigenvalues|--|-0.03595|0.02979|0.04979|0.06434|0.07864|Beta|virt.|eigenvalues|--|0.11023|0.12087|0.13069|0.13224|0.13614|Beta|virt.|eigenvalues|--|0.15245|0.15635|0.16178|0.17512|0.17700|Beta|virt.|eigenvalues|--|0.19090|0.20330|0.20687|0.22673|0.23582|Beta|virt.|eigenvalues|--|0.23599|0.28402|0.28778|0.30098|0.32493|Beta|virt.|eigenvalues|--|0.37791|0.38976|0.40316|0.41626|0.42513|Beta|virt.|eigenvalues|--|0.52112|0.53229|0.54498|0.55595|0.55644|Beta|virt.|eigenvalues|--|0.57256|0.58010|0.58877|0.60325|0.62074|Beta|virt.|eigenvalues|--|0.62630|0.64835|0.65449|0.66348|0.68370|Beta|virt.|eigenvalues|--|0.71820|0.72583|0.75221|0.75689|0.77661|Beta|virt.|eigenvalues|--|0.78162|0.82616|0.83967|0.84152|0.85829|Beta|virt.|eigenvalues|--|0.86317|0.87859|0.88926|0.89831|0.90933|Beta|virt.|eigenvalues|--|0.91345|0.91549|0.92975|0.93741|0.93872|Beta|virt.|eigenvalues|--|0.95099|0.96199|0.99076|0.99784|1.00029|Beta|virt.|eigenvalues|--|1.01132|1.02134|1.03056|1.11687|1.13868|Beta|virt.|eigenvalues|--|1.14606|1.15267|1.17750|1.25759|1.29422|Beta|virt.|eigenvalues|--|1.30114|1.39619|1.40483|1.47954|1.48685|Beta|virt.|eigenvalues|--|1.59858|1.60173|1.61870|1.65422|1.74052|Beta|virt.|eigenvalues|--|1.74767|1.79718|1.79928|1.85206|1.85708|Beta|virt.|eigenvalues|--|1.97414|1.97669|2.01995|2.02981|2.05878|Beta|virt.|eigenvalues|--|2.06023|2.06616|2.07074|2.13214|2.13498|Beta|virt.|eigenvalues|--|2.17913|2.18672|2.25402|2.25594|2.31980|Beta|virt.|eigenvalues|--|2.32536|2.35498|2.35568|2.40416|2.41334|Beta|virt.|eigenvalues|--|2.43973|2.44551|2.46480|2.46987|2.62738|Beta|virt.|eigenvalues|--|2.62832|2.64903|2.65426|2.78582|2.78654|Beta|virt.|eigenvalues|--|3.55678|3.56237|3.77286|3.81578|3.85263|Beta|virt.|eigenvalues|--|3.97640|4.23409|4.23506|4.46296|4.47057|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|P|14.169992|0.151249|0.240251|0.172561|-0.007773|-0.011860|2|P|0.151249|14.169992|-0.007773|-0.011860|0.240251|0.172561|3|N|0.240251|-0.007773|7.007227|-0.046475|0.000033|0.000306|4|N|0.172561|-0.011860|-0.046475|7.117734|0.000306|0.000055|5|N|-0.007773|0.240251|0.000033|0.000306|7.007227|-0.046475|6|N|-0.011860|0.172561|0.000306|0.000055|-0.046475|7.117734|7|H|-0.027200|0.000866|0.295403|-0.000866|-0.000001|-0.000022|8|H|-0.018728|0.000638|0.002101|0.306075|-0.000033|-0.000001|9|H|0.000866|-0.027200|-0.000001|-0.000022|0.295403|-0.000866|10|H|0.000638|-0.018728|-0.000033|-0.000001|0.002101|0.306075|11|C|-0.059247|-0.003776|0.323260|-0.053985|0.000009|0.000039|12|C|-0.048586|-0.000998|-0.073459|0.301243|0.000005|0.000002|13|H|0.005697|0.000038|-0.028579|0.004059|0.000000|0.000000|14|H|0.007932|0.003774|-0.048198|-0.002831|-0.000026|-0.000039|15|H|0.000585|-0.000064|0.000522|-0.054366|0.000000|0.000000|16|H|0.007850|0.000225|0.005330|-0.043063|-0.000001|0.000000|17|C|-0.003776|-0.059247|0.000009|0.000039|0.323260|-0.053985|18|C|-0.000998|-0.048586|0.000005|0.000002|-0.073459|0.301243|19|H|0.000038|0.005697|0.000000|0.000000|-0.028579|0.004059|20|H|0.003774|0.007932|-0.000026|-0.000039|-0.048198|-0.002831|21|H|-0.000064|0.000585|0.000000|0.000000|0.000522|-0.054366|22|H|0.000225|0.007850|-0.000001|0.000000|0.005330|-0.043063|7|8|9|10|11|12|1|P|-0.027200|-0.018728|0.000866|0.000638|-0.059247|-0.048586|2|P|0.000866|0.000638|-0.027200|-0.018728|-0.003776|-0.000998|3|N|0.295403|0.002101|-0.000001|-0.000033|0.323260|-0.073459|4|N|-0.000866|0.306075|-0.000022|-0.000001|-0.053985|0.301243|5|N|-0.000001|-0.000033|0.295403|0.002101|0.000009|0.000005|6|N|-0.000022|-0.000001|-0.000866|0.306075|0.000039|0.000002|7|H|0.456656|-0.000033|0.000000|0.000002|-0.041300|0.001375|8|H|-0.000033|0.414218|0.000002|0.000000|0.005185|-0.027890|9|H|0.000000|0.000002|0.456656|-0.000033|0.000000|0.000000|10|H|0.000002|0.000000|-0.000033|0.414218|-0.000004|0.000000|11|C|-0.041300|0.005185|0.000000|-0.000004|4.946599|0.368229|12|C|0.001375|-0.027890|0.000000|0.000000|0.368229|4.956266|13|H|-0.007694|-0.000161|0.000000|0.000000|0.366471|-0.037279|14|H|0.006052|-0.000037|0.000001|0.000005|0.379833|-0.050905|15|H|0.001697|-0.003542|0.000000|0.000000|-0.031241|0.364896|16|H|-0.000118|0.000070|0.000000|0.000000|-0.030497|0.358756|17|C|0.000000|-0.000004|-0.041300|0.005185|0.000000|0.000000|18|C|0.000000|0.000000|0.001375|-0.027890|0.000000|0.000000|19|H|0.000000|0.000000|-0.007694|-0.000161|0.000000|0.000000|20|H|0.000001|0.000005|0.006052|-0.000037|0.000000|0.000000|21|H|0.000000|0.000000|0.001697|-0.003542|0.000000|0.000000|22|H|0.000000|0.000000|-0.000118|0.000070|0.000000|0.000000|13|14|15|16|17|18|1|P|0.005697|0.007932|0.000585|0.007850|-0.003776|-0.000998|2|P|0.000038|0.003774|-0.000064|0.000225|-0.059247|-0.048586|3|N|-0.028579|-0.048198|0.000522|0.005330|0.000009|0.000005|4|N|0.004059|-0.002831|-0.054366|-0.043063|0.000039|0.000002|5|N|0.000000|-0.000026|0.000000|-0.000001|0.323260|-0.073459|6|N|0.000000|-0.000039|0.000000|0.000000|-0.053985|0.301243|7|H|-0.007694|0.006052|0.001697|-0.000118|0.000000|0.000000|8|H|-0.000161|-0.000037|-0.003542|0.000070|-0.000004|0.000000|9|H|0.000000|0.000001|0.000000|0.000000|-0.041300|0.001375|10|H|0.000000|0.000005|0.000000|0.000000|0.005185|-0.027890|11|C|0.366471|0.379833|-0.031241|-0.030497|0.000000|0.000000|12|C|-0.037279|-0.050905|0.364896|0.358756|0.000000|0.000000|13|H|0.588134|-0.032447|-0.004356|0.002589|0.000000|0.000000|14|H|-0.032447|0.559016|0.005288|-0.003965|0.000000|0.000000|15|H|-0.004356|0.005288|0.650037|-0.052140|0.000000|0.000000|16|H|0.002589|-0.003965|-0.052140|0.611913|0.000000|0.000000|17|C|0.000000|0.000000|0.000000|0.000000|4.946599|0.368229|18|C|0.000000|0.000000|0.000000|0.000000|0.368229|4.956266|19|H|0.000000|0.000000|0.000000|0.000000|0.366471|-0.037279|20|H|0.000000|0.000001|0.000000|0.000000|0.379833|-0.050905|21|H|0.000000|0.000000|0.000000|0.000000|-0.031241|0.364896|22|H|0.000000|0.000000|0.000000|0.000000|-0.030497|0.358756|19|20|21|22|1|P|0.000038|0.003774|-0.000064|0.000225|2|P|0.005697|0.007932|0.000585|0.007850|3|N|0.000000|-0.000026|0.000000|-0.000001|4|N|0.000000|-0.000039|0.000000|0.000000|5|N|-0.028579|-0.048198|0.000522|0.005330|6|N|0.004059|-0.002831|-0.054366|-0.043063|7|H|0.000000|0.000001|0.000000|0.000000|8|H|0.000000|0.000005|0.000000|0.000000|9|H|-0.007694|0.006052|0.001697|-0.000118|10|H|-0.000161|-0.000037|-0.003542|0.000070|11|C|0.000000|0.000000|0.000000|0.000000|12|C|0.000000|0.000000|0.000000|0.000000|13|H|0.000000|0.000000|0.000000|0.000000|14|H|0.000000|0.000001|0.000000|0.000000|15|H|0.000000|0.000000|0.000000|0.000000|16|H|0.000000|0.000000|0.000000|0.000000|17|C|0.366471|0.379833|-0.031241|-0.030497|18|C|-0.037279|-0.050905|0.364896|0.358756|19|H|0.588134|-0.032447|-0.004356|0.002589|20|H|-0.032447|0.559016|0.005288|-0.003965|21|H|-0.004356|0.005288|0.650037|-0.052140|22|H|0.002589|-0.003965|-0.052140|0.611913|Mulliken|atomic|charges:|1|1|P|0.416575|2|P|0.416575|3|N|-0.669903|4|N|-0.688567|5|N|-0.669903|6|N|-0.688567|7|H|0.315181|8|H|0.322136|9|H|0.315181|10|H|0.322136|11|C|-0.169575|12|C|-0.111656|13|H|0.143528|14|H|0.176545|15|H|0.122684|16|H|0.143051|17|C|-0.169575|18|C|-0.111656|19|H|0.143528|20|H|0.176545|21|H|0.122684|22|H|0.143051|Sum|of|Mulliken|charges=|0.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.416575|2|P|0.416575|3|N|-0.354721|4|N|-0.366431|5|N|-0.354721|6|N|-0.366431|7|H|0.000000|8|H|0.000000|9|H|0.000000|10|H|0.000000|11|C|0.150498|12|C|0.154079|13|H|0.000000|14|H|0.000000|15|H|0.000000|16|H|0.000000|17|C|0.150498|18|C|0.154079|19|H|0.000000|20|H|0.000000|21|H|0.000000|22|H|0.000000|Sum|of|Mulliken|charges=|0.00000|Atomic-Atomic|Spin|Densities.|1|2|3|4|5|6|1|P|0.415104|0.000000|-0.021869|-0.056547|-0.001359|-0.002463|2|P|0.000000|-0.415104|0.001359|0.002463|0.021869|0.056547|3|N|-0.021869|0.001359|0.022229|0.002188|0.000000|0.000003|4|N|-0.056547|0.002463|0.002188|0.113261|-0.000003|0.000000|5|N|-0.001359|0.021869|0.000000|-0.000003|-0.022229|-0.002188|6|N|-0.002463|0.056547|0.000003|0.000000|-0.002188|-0.113261|7|H|-0.008976|-0.000083|0.001658|0.000651|0.000000|-0.000002|8|H|-0.001597|-0.000038|0.000123|-0.003070|-0.000003|0.000000|9|H|0.000083|0.008976|0.000000|0.000002|-0.001658|-0.000651|10|H|0.000038|0.001597|0.000003|0.000000|-0.000123|0.003070|11|C|-0.000273|0.000847|0.002375|-0.000655|-0.000001|-0.000003|12|C|-0.001857|0.000400|-0.000953|0.002323|-0.000001|0.000000|13|H|-0.000077|-0.000022|0.000259|0.000018|0.000000|0.000000|14|H|0.001222|-0.000365|-0.000123|-0.000275|0.000000|0.000001|15|H|0.001642|0.000019|-0.000636|-0.001540|0.000000|0.000000|16|H|0.000386|-0.000096|0.000117|-0.001366|0.000000|0.000000|17|C|-0.000847|0.000273|0.000001|0.000003|-0.002375|0.000655|18|C|-0.000400|0.001857|0.000001|0.000000|0.000953|-0.002323|19|H|0.000022|0.000077|0.000000|0.000000|-0.000259|-0.000018|20|H|0.000365|-0.001222|0.000000|-0.000001|0.000123|0.000275|21|H|-0.000019|-0.001642|0.000000|0.000000|0.000636|0.001540|22|H|0.000096|-0.000386|0.000000|0.000000|-0.000117|0.001366|7|8|9|10|11|12|1|P|-0.008976|-0.001597|0.000083|0.000038|-0.000273|-0.001857|2|P|-0.000083|-0.000038|0.008976|0.001597|0.000847|0.000400|3|N|0.001658|0.000123|0.000000|0.000003|0.002375|-0.000953|4|N|0.000651|-0.003070|0.000002|0.000000|-0.000655|0.002323|5|N|0.000000|-0.000003|-0.001658|-0.000123|-0.000001|-0.000001|6|N|-0.000002|0.000000|-0.000651|0.003070|-0.000003|0.000000|7|H|0.015258|0.000062|0.000000|0.000000|-0.002963|-0.000605|8|H|0.000062|0.004767|0.000000|0.000000|0.000042|0.000185|9|H|0.000000|0.000000|-0.015258|-0.000062|0.000000|0.000000|10|H|0.000000|0.000000|-0.000062|-0.004767|0.000001|0.000000|11|C|-0.002963|0.000042|0.000000|0.000001|0.002154|-0.000841|12|C|-0.000605|0.000185|0.000000|0.000000|-0.000841|-0.000622|13|H|0.000281|0.000005|0.000000|0.000000|-0.000053|-0.000241|14|H|0.000128|0.000016|0.000000|-0.000001|-0.000251|-0.000535|15|H|-0.000439|-0.000680|0.000000|0.000000|-0.001174|0.001755|16|H|0.000055|0.000510|0.000000|0.000000|0.001514|-0.001763|17|C|0.000000|-0.000001|0.002963|-0.000042|0.000000|0.000000|18|C|0.000000|0.000000|0.000605|-0.000185|0.000000|0.000000|19|H|0.000000|0.000000|-0.000281|-0.000005|0.000000|0.000000|20|H|0.000000|0.000001|-0.000128|-0.000016|0.000000|0.000000|21|H|0.000000|0.000000|0.000439|0.000680|0.000000|0.000000|22|H|0.000000|0.000000|-0.000055|-0.000510|0.000000|0.000000|13|14|15|16|17|18|1|P|-0.000077|0.001222|0.001642|0.000386|-0.000847|-0.000400|2|P|-0.000022|-0.000365|0.000019|-0.000096|0.000273|0.001857|3|N|0.000259|-0.000123|-0.000636|0.000117|0.000001|0.000001|4|N|0.000018|-0.000275|-0.001540|-0.001366|0.000003|0.000000|5|N|0.000000|0.000000|0.000000|0.000000|-0.002375|0.000953|6|N|0.000000|0.000001|0.000000|0.000000|0.000655|-0.002323|7|H|0.000281|0.000128|-0.000439|0.000055|0.000000|0.000000|8|H|0.000005|0.000016|-0.000680|0.000510|-0.000001|0.000000|9|H|0.000000|0.000000|0.000000|0.000000|0.002963|0.000605|10|H|0.000000|-0.000001|0.000000|0.000000|-0.000042|-0.000185|11|C|-0.000053|-0.000251|-0.001174|0.001514|0.000000|0.000000|12|C|-0.000241|-0.000535|0.001755|-0.001763|0.000000|0.000000|13|H|-0.000380|0.000113|-0.000254|0.000164|0.000000|0.000000|14|H|0.000113|0.000311|-0.000081|0.000161|0.000000|0.000000|15|H|-0.000254|-0.000081|0.005820|-0.001254|0.000000|0.000000|16|H|0.000164|0.000161|-0.001254|0.003332|0.000000|0.000000|17|C|0.000000|0.000000|0.000000|0.000000|-0.002154|0.000841|18|C|0.000000|0.000000|0.000000|0.000000|0.000841|0.000622|19|H|0.000000|0.000000|0.000000|0.000000|0.000053|0.000241|20|H|0.000000|0.000000|0.000000|0.000000|0.000251|0.000535|21|H|0.000000|0.000000|0.000000|0.000000|0.001174|-0.001755|22|H|0.000000|0.000000|0.000000|0.000000|-0.001514|0.001763|19|20|21|22|1|P|0.000022|0.000365|-0.000019|0.000096|2|P|0.000077|-0.001222|-0.001642|-0.000386|3|N|0.000000|0.000000|0.000000|0.000000|4|N|0.000000|-0.000001|0.000000|0.000000|5|N|-0.000259|0.000123|0.000636|-0.000117|6|N|-0.000018|0.000275|0.001540|0.001366|7|H|0.000000|0.000000|0.000000|0.000000|8|H|0.000000|0.000001|0.000000|0.000000|9|H|-0.000281|-0.000128|0.000439|-0.000055|10|H|-0.000005|-0.000016|0.000680|-0.000510|11|C|0.000000|0.000000|0.000000|0.000000|12|C|0.000000|0.000000|0.000000|0.000000|13|H|0.000000|0.000000|0.000000|0.000000|14|H|0.000000|0.000000|0.000000|0.000000|15|H|0.000000|0.000000|0.000000|0.000000|16|H|0.000000|0.000000|0.000000|0.000000|17|C|0.000053|0.000251|0.001174|-0.001514|18|C|0.000241|0.000535|-0.001755|0.001763|19|H|0.000380|-0.000113|0.000254|-0.000164|20|H|-0.000113|-0.000311|0.000081|-0.000161|21|H|0.000254|0.000081|-0.005820|0.001254|22|H|-0.000164|-0.000161|0.001254|-0.003332|Mulliken|atomic|spin|densities:|1|1|P|0.322673|2|P|-0.322673|3|N|0.006734|4|N|0.057451|5|N|-0.006734|6|N|-0.057451|7|H|0.005026|8|H|0.000322|9|H|-0.005026|10|H|-0.000322|11|C|0.000718|12|C|-0.002755|13|H|-0.000187|14|H|0.000323|15|H|0.003178|16|H|0.001759|17|C|-0.000718|18|C|0.002755|19|H|0.000187|20|H|-0.000323|21|H|-0.003178|22|H|-0.001759|Sum|of|Mulliken|spin|densities=|0.00000|APT|atomic|charges:|1|1|P|0.745369|2|P|0.745369|3|N|-0.617660|4|N|-0.683640|5|N|-0.617660|6|N|-0.683639|7|H|0.091539|8|H|0.087563|9|H|0.091540|10|H|0.087563|11|C|0.290989|12|C|0.358481|13|H|-0.041109|14|H|-0.018299|15|H|-0.132242|16|H|-0.080992|17|C|0.290988|18|C|0.358481|19|H|-0.041109|20|H|-0.018299|21|H|-0.132242|22|H|-0.080992|Sum|of|APT|charges=|0.00000|APT|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.745369|2|P|0.745369|3|N|-0.526120|4|N|-0.596077|5|N|-0.526120|6|N|-0.596076|7|H|0.000000|8|H|0.000000|9|H|0.000000|10|H|0.000000|11|C|0.231581|12|C|0.145247|13|H|0.000000|14|H|0.000000|15|H|0.000000|16|H|0.000000|17|C|0.231581|18|C|0.145247|19|H|0.000000|20|H|0.000000|21|H|0.000000|22|H|0.000000|Sum|of|APT|charges=|0.00000|Electronic|spatial|extent|(au):|<R**2>=|2553.2259|Charge=|0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|0.0000|Tot=|0.0000|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-62.1238|YY=|-72.1483|ZZ=|-67.7691|XY=|1.6830|XZ=|-10.0175|YZ=|0.2925|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|5.2233|YY=|-4.8012|ZZ=|-0.4220|XY=|1.6830|XZ=|-10.0175|YZ=|0.2925|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|0.0000|XYY=|0.0000|XXY=|0.0000|XXZ=|0.0000|XZZ=|0.0000|YZZ=|0.0000|YYZ=|0.0000|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-1517.2969|YYYY=|-417.1476|ZZZZ=|-1293.4894|XXXY=|-48.4585|XXXZ=|473.5085|YYYX=|-0.1079|YYYZ=|-4.7127|ZZZX=|498.5568|ZZZY=|14.6501|XXYY=|-264.2697|XXZZ=|-463.9989|YYZZ=|-293.4954|XXYZ=|15.1560|YYXZ=|163.6348|ZZXY=|-20.4356|N-N=|7.243064848172D+02|E-N=-3.952843890575D+03|KE=|1.054994123363D+03 (?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?A)|(?A)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?A)|(?A)|(?F)|(?F)|(?F)|(?F)|(?A)|(?A)|(?A)|(?A)|(?G)|(?G)|(?G)|(?G)|(?A)|(?A)|(?A)|(?A)|Beta|Orbitals: (?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?A)|(?A)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?A)|(?A)|(?F)|(?F)|(?F)|(?F)|(?A)|(?A)|(?A)|(?A)|(?G)|(?G)|(?G)|(?G)|(?A)|(?A)|(?A)|(?A)|Unable|to|determine|electronic|state:|an|orbital|has|unidentified|symmetry.|Alpha|occ.|eigenvalues|--|-77.09367|-77.09061|-14.33106|-14.33006|-14.32808|Alpha|occ.|eigenvalues|--|-14.32773|-10.21820|-10.21813|-10.21793|-10.21792|Alpha|occ.|eigenvalues|--|-6.55923|-6.55606|-4.72268|-4.72170|-4.72068|Alpha|occ.|eigenvalues|--|-4.71800|-4.71643|-4.71133|-0.92683|-0.92139|Alpha|occ.|eigenvalues|--|-0.85088|-0.84467|-0.72493|-0.72104|-0.60956|Alpha|occ.|eigenvalues|--|-0.60661|-0.58072|-0.56676|-0.49792|-0.49138|Alpha|occ.|eigenvalues|--|-0.48795|-0.48495|-0.43161|-0.42734|-0.41103|Alpha|occ.|eigenvalues|--|-0.40613|-0.38426|-0.38150|-0.36418|-0.36200|Alpha|occ.|eigenvalues|--|-0.30110|-0.29717|-0.28372|-0.27259|-0.24673|Alpha|occ.|eigenvalues|--|-0.23138|-0.15133|Alpha|virt.|eigenvalues|--|-0.05760|0.02724|0.03365|0.07101|0.07538|Alpha|virt.|eigenvalues|--|0.10137|0.10814|0.11324|0.12675|0.13804|Alpha|virt.|eigenvalues|--|0.15105|0.15545|0.15580|0.17224|0.17398|Alpha|virt.|eigenvalues|--|0.17793|0.18726|0.22251|0.22807|0.23181|Alpha|virt.|eigenvalues|--|0.23847|0.27954|0.28707|0.31073|0.32635|Alpha|virt.|eigenvalues|--|0.36590|0.37617|0.38495|0.38871|0.42996|Alpha|virt.|eigenvalues|--|0.46039|0.51855|0.53118|0.54198|0.55490|Alpha|virt.|eigenvalues|--|0.56498|0.56803|0.57232|0.57614|0.61011|Alpha|virt.|eigenvalues|--|0.61624|0.62574|0.64073|0.66459|0.66675|Alpha|virt.|eigenvalues|--|0.70406|0.72380|0.73467|0.75111|0.78208|Alpha|virt.|eigenvalues|--|0.79920|0.81180|0.81932|0.83003|0.84287|Alpha|virt.|eigenvalues|--|0.84556|0.84841|0.87273|0.88560|0.89366|Alpha|virt.|eigenvalues|--|0.90593|0.91317|0.91820|0.93024|0.93203|Alpha|virt.|eigenvalues|--|0.93479|0.94449|0.99547|1.00239|1.01471|Alpha|virt.|eigenvalues|--|1.02808|1.05397|1.06723|1.08577|1.09212|Alpha|virt.|eigenvalues|--|1.13809|1.17951|1.21270|1.26015|1.28997|Alpha|virt.|eigenvalues|--|1.29739|1.35232|1.35771|1.50362|1.50748|Alpha|virt.|eigenvalues|--|1.54021|1.54711|1.58431|1.59228|1.72943|Alpha|virt.|eigenvalues|--|1.73340|1.80507|1.81732|1.83524|1.83930|Alpha|virt.|eigenvalues|--|1.99868|2.00212|2.00646|2.01339|2.03438|Alpha|virt.|eigenvalues|--|2.03876|2.08101|2.09268|2.13137|2.13591|Alpha|virt.|eigenvalues|--|2.16293|2.16827|2.21340|2.21811|2.29910|Alpha|virt.|eigenvalues|--|2.30572|2.35648|2.36099|2.39531|2.39987|Alpha|virt.|eigenvalues|--|2.41082|2.41348|2.49194|2.49516|2.62819|Alpha|virt.|eigenvalues|--|2.63421|2.64195|2.64446|2.77918|2.78128|Alpha|virt.|eigenvalues|--|3.54296|3.55760|3.77331|3.82481|3.84309|Alpha|virt.|eigenvalues|--|3.93893|4.23000|4.23381|4.45179|4.45394|Beta|occ.|eigenvalues|--|-77.09367|-77.09061|-14.33106|-14.33006|-14.32808|Beta|occ.|eigenvalues|--|-14.32773|-10.21820|-10.21813|-10.21793|-10.21792|Beta|occ.|eigenvalues|--|-6.55923|-6.55606|-4.72268|-4.72170|-4.72068|Beta|occ.|eigenvalues|--|-4.71800|-4.71643|-4.71133|-0.92683|-0.92139|Beta|occ.|eigenvalues|--|-0.85088|-0.84467|-0.72493|-0.72104|-0.60956|Beta|occ.|eigenvalues|--|-0.60661|-0.58072|-0.56676|-0.49792|-0.49138|Beta|occ.|eigenvalues|--|-0.48795|-0.48495|-0.43161|-0.42734|-0.41103|Beta|occ.|eigenvalues|--|-0.40613|-0.38426|-0.38150|-0.36418|-0.36200|Beta|occ.|eigenvalues|--|-0.30110|-0.29717|-0.28372|-0.27259|-0.24673|Beta|occ.|eigenvalues|--|-0.23138|-0.15133|Beta|virt.|eigenvalues|--|-0.05760|0.02724|0.03365|0.07101|0.07538|Beta|virt.|eigenvalues|--|0.10137|0.10814|0.11324|0.12675|0.13804|Beta|virt.|eigenvalues|--|0.15105|0.15545|0.15580|0.17224|0.17398|Beta|virt.|eigenvalues|--|0.17793|0.18726|0.22251|0.22807|0.23181|Beta|virt.|eigenvalues|--|0.23847|0.27954|0.28707|0.31073|0.32635|Beta|virt.|eigenvalues|--|0.36590|0.37617|0.38495|0.38871|0.42996|Beta|virt.|eigenvalues|--|0.46039|0.51855|0.53118|0.54198|0.55490|Beta|virt.|eigenvalues|--|0.56498|0.56803|0.57232|0.57614|0.61011|Beta|virt.|eigenvalues|--|0.61624|0.62574|0.64073|0.66459|0.66675|Beta|virt.|eigenvalues|--|0.70406|0.72380|0.73467|0.75111|0.78208|Beta|virt.|eigenvalues|--|0.79920|0.81180|0.81932|0.83003|0.84287|Beta|virt.|eigenvalues|--|0.84556|0.84841|0.87273|0.88560|0.89366|Beta|virt.|eigenvalues|--|0.90593|0.91317|0.91820|0.93024|0.93203|Beta|virt.|eigenvalues|--|0.93479|0.94449|0.99547|1.00239|1.01471|Beta|virt.|eigenvalues|--|1.02808|1.05397|1.06723|1.08577|1.09212|Beta|virt.|eigenvalues|--|1.13809|1.17951|1.21270|1.26015|1.28997|Beta|virt.|eigenvalues|--|1.29739|1.35232|1.35771|1.50362|1.50748|Beta|virt.|eigenvalues|--|1.54021|1.54711|1.58431|1.59228|1.72943|Beta|virt.|eigenvalues|--|1.73340|1.80507|1.81732|1.83524|1.83930|Beta|virt.|eigenvalues|--|1.99868|2.00212|2.00646|2.01339|2.03438|Beta|virt.|eigenvalues|--|2.03876|2.08101|2.09268|2.13137|2.13591|Beta|virt.|eigenvalues|--|2.16293|2.16827|2.21340|2.21811|2.29910|Beta|virt.|eigenvalues|--|2.30572|2.35648|2.36099|2.39531|2.39987|Beta|virt.|eigenvalues|--|2.41082|2.41348|2.49194|2.49516|2.62819|Beta|virt.|eigenvalues|--|2.63421|2.64195|2.64446|2.77918|2.78128|Beta|virt.|eigenvalues|--|3.54296|3.55760|3.77331|3.82481|3.84309|Beta|virt.|eigenvalues|--|3.93893|4.23000|4.23381|4.45179|4.45394|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|P|14.302595|-0.009129|0.226365|0.218951|-0.000329|-0.017959|2|P|-0.009129|14.302595|-0.000329|-0.017959|0.226365|0.218951|3|N|0.226365|-0.000329|7.036842|-0.057836|0.000000|0.000107|4|N|0.218951|-0.017959|-0.057836|7.120570|0.000107|0.000214|5|N|-0.000329|0.226365|0.000000|0.000107|7.036842|-0.057836|6|N|-0.017959|0.218951|0.000107|0.000214|-0.057836|7.120570|7|H|-0.028753|0.000001|0.301017|0.000737|0.000000|-0.000003|8|H|-0.033722|0.058639|0.002118|0.262540|-0.001148|-0.002698|9|H|0.000001|-0.028753|0.000000|-0.000003|0.301017|0.000737|10|H|0.058639|-0.033722|-0.001148|-0.002698|0.002118|0.262540|11|C|-0.045722|-0.000273|0.302695|-0.055454|0.000000|-0.000022|12|C|-0.046862|0.000419|-0.065992|0.289660|0.000000|-0.000020|13|H|0.005099|0.000013|-0.030574|0.005267|0.000000|0.000000|14|H|0.007328|0.000352|-0.050468|-0.000427|0.000000|-0.000040|15|H|0.005919|0.000068|-0.000133|-0.051552|0.000000|-0.000001|16|H|0.005154|0.000442|0.005305|-0.032681|-0.000001|0.000003|17|C|-0.000273|-0.045722|0.000000|-0.000022|0.302695|-0.055454|18|C|0.000419|-0.046862|0.000000|-0.000020|-0.065992|0.289660|19|H|0.000013|0.005099|0.000000|0.000000|-0.030574|0.005267|20|H|0.000352|0.007328|0.000000|-0.000040|-0.050468|-0.000427|21|H|0.000068|0.005919|0.000000|-0.000001|-0.000133|-0.051552|22|H|0.000442|0.005154|-0.000001|0.000003|0.005305|-0.032681|7|8|9|10|11|12|1|P|-0.028753|-0.033722|0.000001|0.058639|-0.045722|-0.046862|2|P|0.000001|0.058639|-0.028753|-0.033722|-0.000273|0.000419|3|N|0.301017|0.002118|0.000000|-0.001148|0.302695|-0.065992|4|N|0.000737|0.262540|-0.000003|-0.002698|-0.055454|0.289660|5|N|0.000000|-0.001148|0.301017|0.002118|0.000000|0.000000|6|N|-0.000003|-0.002698|0.000737|0.262540|-0.000022|-0.000020|7|H|0.435591|-0.000118|0.000000|0.000050|-0.034395|0.002372|8|H|-0.000118|0.388482|0.000050|-0.000803|0.002977|-0.020913|9|H|0.000000|0.000050|0.435591|-0.000118|0.000000|0.000000|10|H|0.000050|-0.000803|-0.000118|0.388482|-0.000014|0.000046|11|C|-0.034395|0.002977|0.000000|-0.000014|4.933850|0.383918|12|C|0.002372|-0.020913|0.000000|0.000046|0.383918|4.937763|13|H|-0.007235|-0.000133|0.000000|-0.000003|0.362150|-0.032749|14|H|0.005363|0.000091|0.000000|0.000189|0.376968|-0.051647|15|H|0.001130|0.002479|0.000000|0.000000|-0.047640|0.373059|16|H|-0.000159|-0.004695|0.000000|-0.000006|-0.028587|0.362611|17|C|0.000000|-0.000014|-0.034395|0.002977|0.000000|0.000000|18|C|0.000000|0.000046|0.002372|-0.020913|0.000000|0.000000|19|H|0.000000|-0.000003|-0.007235|-0.000133|0.000000|0.000000|20|H|0.000000|0.000189|0.005363|0.000091|0.000000|0.000000|21|H|0.000000|0.000000|0.001130|0.002479|0.000000|0.000000|22|H|0.000000|-0.000006|-0.000159|-0.004695|0.000000|0.000000|13|14|15|16|17|18|1|P|0.005099|0.007328|0.005919|0.005154|-0.000273|0.000419|2|P|0.000013|0.000352|0.000068|0.000442|-0.045722|-0.046862|3|N|-0.030574|-0.050468|-0.000133|0.005305|0.000000|0.000000|4|N|0.005267|-0.000427|-0.051552|-0.032681|-0.000022|-0.000020|5|N|0.000000|0.000000|0.000000|-0.000001|0.302695|-0.065992|6|N|0.000000|-0.000040|-0.000001|0.000003|-0.055454|0.289660|7|H|-0.007235|0.005363|0.001130|-0.000159|0.000000|0.000000|8|H|-0.000133|0.000091|0.002479|-0.004695|-0.000014|0.000046|9|H|0.000000|0.000000|0.000000|0.000000|-0.034395|0.002372|10|H|-0.000003|0.000189|0.000000|-0.000006|0.002977|-0.020913|11|C|0.362150|0.376968|-0.047640|-0.028587|0.000000|0.000000|12|C|-0.032749|-0.051647|0.373059|0.362611|0.000000|0.000000|13|H|0.588032|-0.034752|-0.002803|0.002053|0.000000|0.000000|14|H|-0.034752|0.585631|0.005438|-0.003790|0.000000|0.000000|15|H|-0.002803|0.005438|0.603720|-0.038405|0.000000|0.000000|16|H|0.002053|-0.003790|-0.038405|0.579874|0.000000|0.000000|17|C|0.000000|0.000000|0.000000|0.000000|4.933850|0.383918|18|C|0.000000|0.000000|0.000000|0.000000|0.383918|4.937763|19|H|0.000000|0.000000|0.000000|0.000000|0.362150|-0.032749|20|H|0.000000|0.000000|0.000000|0.000000|0.376968|-0.051647|21|H|0.000000|0.000000|0.000000|0.000000|-0.047640|0.373059|22|H|0.000000|0.000000|0.000000|0.000000|-0.028587|0.362611|19|20|21|22|1|P|0.000013|0.000352|0.000068|0.000442|2|P|0.005099|0.007328|0.005919|0.005154|3|N|0.000000|0.000000|0.000000|-0.000001|4|N|0.000000|-0.000040|-0.000001|0.000003|5|N|-0.030574|-0.050468|-0.000133|0.005305|6|N|0.005267|-0.000427|-0.051552|-0.032681|7|H|0.000000|0.000000|0.000000|0.000000|8|H|-0.000003|0.000189|0.000000|-0.000006|9|H|-0.007235|0.005363|0.001130|-0.000159|10|H|-0.000133|0.000091|0.002479|-0.004695|11|C|0.000000|0.000000|0.000000|0.000000|12|C|0.000000|0.000000|0.000000|0.000000|13|H|0.000000|0.000000|0.000000|0.000000|14|H|0.000000|0.000000|0.000000|0.000000|15|H|0.000000|0.000000|0.000000|0.000000|16|H|0.000000|0.000000|0.000000|0.000000|17|C|0.362150|0.376968|-0.047640|-0.028587|18|C|-0.032749|-0.051647|0.373059|0.362611|19|H|0.588032|-0.034752|-0.002803|0.002053|20|H|-0.034752|0.585631|0.005438|-0.003790|21|H|-0.002803|0.005438|0.603720|-0.038405|22|H|0.002053|-0.003790|-0.038405|0.579874|Mulliken|atomic|charges:|1|1|P|0.351403|2|P|0.351403|3|N|-0.667968|4|N|-0.679356|5|N|-0.667968|6|N|-0.679356|7|H|0.324402|8|H|0.346641|9|H|0.324402|10|H|0.346641|11|C|-0.150453|12|C|-0.131666|13|H|0.145634|14|H|0.159763|15|H|0.148719|16|H|0.152881|17|C|-0.150453|18|C|-0.131666|19|H|0.145634|20|H|0.159763|21|H|0.148719|22|H|0.152881|Sum|of|Mulliken|charges=|0.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.351403|2|P|0.351403|3|N|-0.343566|4|N|-0.332715|5|N|-0.343566|6|N|-0.332715|7|H|0.000000|8|H|0.000000|9|H|0.000000|10|H|0.000000|11|C|0.154944|12|C|0.169934|13|H|0.000000|14|H|0.000000|15|H|0.000000|16|H|0.000000|17|C|0.154944|18|C|0.169934|19|H|0.000000|20|H|0.000000|21|H|0.000000|22|H|0.000000|Sum|of|Mulliken|charges=|0.00000|Atomic-Atomic|Spin|Densities.|1|2|3|4|5|6|1|P|0.916433|0.000000|-0.070659|-0.115719|-0.000078|-0.020384|2|P|0.000000|-0.916433|0.000078|0.020384|0.070659|0.115719|3|N|-0.070659|0.000078|0.127973|0.000078|0.000000|0.000031|4|N|-0.115719|0.020384|0.000078|0.201063|-0.000031|0.000000|5|N|-0.000078|0.070659|0.000000|-0.000031|-0.127973|-0.000078|6|N|-0.020384|0.115719|0.000031|0.000000|-0.000078|-0.201063|7|H|-0.016372|-0.000004|0.007342|-0.000433|0.000000|-0.000002|8|H|-0.008366|-0.031826|-0.000398|0.028187|0.000340|0.002823|9|H|0.000004|0.016372|0.000000|0.000002|-0.007342|0.000433|10|H|0.031826|0.008366|-0.000340|-0.002823|0.000398|-0.028187|11|C|-0.002681|0.000073|0.011714|-0.003692|0.000000|0.000010|12|C|-0.001384|-0.000822|-0.004595|0.015670|0.000000|0.000014|13|H|-0.000236|-0.000004|0.000027|-0.000033|0.000000|0.000000|14|H|0.003981|-0.000047|-0.000868|-0.002096|0.000000|-0.000017|15|H|0.003269|0.000053|-0.002119|-0.003545|0.000000|0.000000|16|H|0.000588|-0.000285|0.000223|-0.000093|0.000000|-0.000001|17|C|-0.000073|0.002681|0.000000|-0.000010|-0.011714|0.003692|18|C|0.000822|0.001384|0.000000|-0.000014|0.004595|-0.015670|19|H|0.000004|0.000236|0.000000|0.000000|-0.000027|0.000033|20|H|0.000047|-0.003981|0.000000|0.000017|0.000868|0.002096|21|H|-0.000053|-0.003269|0.000000|0.000000|0.002119|0.003545|22|H|0.000285|-0.000588|0.000000|0.000001|-0.000223|0.000093|7|8|9|10|11|12|1|P|-0.016372|-0.008366|0.000004|0.031826|-0.002681|-0.001384|2|P|-0.000004|-0.031826|0.016372|0.008366|0.000073|-0.000822|3|N|0.007342|-0.000398|0.000000|-0.000340|0.011714|-0.004595|4|N|-0.000433|0.028187|0.000002|-0.002823|-0.003692|0.015670|5|N|0.000000|0.000340|-0.007342|0.000398|0.000000|0.000000|6|N|-0.000002|0.002823|0.000433|-0.028187|0.000010|0.000014|7|H|0.017961|-0.000035|0.000000|0.000028|-0.003686|-0.001004|8|H|-0.000035|-0.008374|-0.000028|0.000000|-0.000256|-0.003529|9|H|0.000000|-0.000028|-0.017961|0.000035|0.000000|0.000000|10|H|0.000028|0.000000|0.000035|0.008374|-0.000079|0.000030|11|C|-0.003686|-0.000256|0.000000|-0.000079|0.016297|-0.011534|12|C|-0.001004|-0.003529|0.000000|0.000030|-0.011534|0.000332|13|H|-0.000570|0.000013|0.000000|-0.000001|0.001380|0.001441|14|H|0.000427|-0.000159|0.000000|0.000068|0.000122|-0.002707|15|H|-0.000517|0.000876|0.000000|-0.000004|-0.004362|0.004538|16|H|0.000043|-0.001412|0.000000|0.000011|0.002805|-0.001365|17|C|0.000000|0.000079|0.003686|0.000256|0.000000|0.000000|18|C|0.000000|-0.000030|0.001004|0.003529|0.000000|0.000000|19|H|0.000000|0.000001|0.000570|-0.000013|0.000000|0.000000|20|H|0.000000|-0.000068|-0.000427|0.000159|0.000000|0.000000|21|H|0.000000|0.000004|0.000517|-0.000876|0.000000|0.000000|22|H|0.000000|-0.000011|-0.000043|0.001412|0.000000|0.000000|13|14|15|16|17|18|1|P|-0.000236|0.003981|0.003269|0.000588|-0.000073|0.000822|2|P|-0.000004|-0.000047|0.000053|-0.000285|0.002681|0.001384|3|N|0.000027|-0.000868|-0.002119|0.000223|0.000000|0.000000|4|N|-0.000033|-0.002096|-0.003545|-0.000093|-0.000010|-0.000014|5|N|0.000000|0.000000|0.000000|0.000000|-0.011714|0.004595|6|N|0.000000|-0.000017|0.000000|-0.000001|0.003692|-0.015670|7|H|-0.000570|0.000427|-0.000517|0.000043|0.000000|0.000000|8|H|0.000013|-0.000159|0.000876|-0.001412|0.000079|-0.000030|9|H|0.000000|0.000000|0.000000|0.000000|0.003686|0.001004|10|H|-0.000001|0.000068|-0.000004|0.000011|0.000256|0.003529|11|C|0.001380|0.000122|-0.004362|0.002805|0.000000|0.000000|12|C|0.001441|-0.002707|0.004538|-0.001365|0.000000|0.000000|13|H|-0.002918|-0.000609|0.000011|0.000015|0.000000|0.000000|14|H|-0.000609|0.004226|-0.000357|0.000431|0.000000|0.000000|15|H|0.000011|-0.000357|0.009443|-0.001401|0.000000|0.000000|16|H|0.000015|0.000431|-0.001401|0.000952|0.000000|0.000000|17|C|0.000000|0.000000|0.000000|0.000000|-0.016297|0.011534|18|C|0.000000|0.000000|0.000000|0.000000|0.011534|-0.000332|19|H|0.000000|0.000000|0.000000|0.000000|-0.001380|-0.001441|20|H|0.000000|0.000000|0.000000|0.000000|-0.000122|0.002707|21|H|0.000000|0.000000|0.000000|0.000000|0.004362|-0.004538|22|H|0.000000|0.000000|0.000000|0.000000|-0.002805|0.001365|19|20|21|22|1|P|0.000004|0.000047|-0.000053|0.000285|2|P|0.000236|-0.003981|-0.003269|-0.000588|3|N|0.000000|0.000000|0.000000|0.000000|4|N|0.000000|0.000017|0.000000|0.000001|5|N|-0.000027|0.000868|0.002119|-0.000223|6|N|0.000033|0.002096|0.003545|0.000093|7|H|0.000000|0.000000|0.000000|0.000000|8|H|0.000001|-0.000068|0.000004|-0.000011|9|H|0.000570|-0.000427|0.000517|-0.000043|10|H|-0.000013|0.000159|-0.000876|0.001412|11|C|0.000000|0.000000|0.000000|0.000000|12|C|0.000000|0.000000|0.000000|0.000000|13|H|0.000000|0.000000|0.000000|0.000000|14|H|0.000000|0.000000|0.000000|0.000000|15|H|0.000000|0.000000|0.000000|0.000000|16|H|0.000000|0.000000|0.000000|0.000000|17|C|-0.001380|-0.000122|0.004362|-0.002805|18|C|-0.001441|0.002707|-0.004538|0.001365|19|H|0.002918|0.000609|-0.000011|-0.000015|20|H|0.000609|-0.004226|0.000357|-0.000431|21|H|-0.000011|0.000357|-0.009443|0.001401|22|H|-0.000015|-0.000431|0.001401|-0.000952|Mulliken|atomic|spin|densities:|1|1|P|0.721256|2|P|-0.721256|3|N|0.068487|4|N|0.136914|5|N|-0.068487|6|N|-0.136914|7|H|0.003178|8|H|-0.022168|9|H|-0.003178|10|H|0.022168|11|C|0.006111|12|C|-0.004917|13|H|-0.001483|14|H|0.002395|15|H|0.005885|16|H|0.000511|17|C|-0.006111|18|C|0.004917|19|H|0.001483|20|H|-0.002395|21|H|-0.005885|22|H|-0.000511|Sum|of|Mulliken|spin|densities=|0.00000|Electronic|spatial|extent|(au):|<R**2>=|2723.5111|Charge=|0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|0.0000|Tot=|0.0000|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-67.0114|YY=|-82.0894|ZZ=|-63.5327|XY=|-1.2622|XZ=|-10.1230|YZ=|-0.0849|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|3.8664|YY=|-11.2115|ZZ=|7.3451|XY=|-1.2622|XZ=|-10.1230|YZ=|-0.0849|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|0.0000|XYY=|0.0000|XXY=|0.0000|XXZ=|0.0000|XZZ=|0.0000|YZZ=|0.0000|YYZ=|0.0000|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-1660.2496|YYYY=|-354.9233|ZZZZ=|-1290.0473|XXXY=|52.6797|XXXZ=|407.6744|YYYX=|106.9256|YYYZ=|-20.9547|ZZZX=|473.3134|ZZZY=|-14.4509|XXYY=|-416.6387|XXZZ=|-484.7726|YYZZ=|-283.3843|XXYZ=|-1.0716|YYXZ=|193.3899|ZZXY=|19.9514|N-N=|7.139302457911D+02|E-N=-3.931513063552D+03|KE=|1.055192574806D+03 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