Gaussian 03 18-Dec-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 UHF 3-21G FOpt #N uhf/3-21g FOpt=(CalcFC,z-matrix) geom=modify SCF=XQC guess=(mix,always) 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;1.5605,-1.0504,-1.3284;3.0891,.8462,-1.0703;-1.5605,1.0504,1.3284;-3.0891,-.8462,1.0703;.7001,-1.559,-1.2919;3.77,1.492,-.7303;-.7001,1.559,1.2919;-3.77,-1.492,.7303;2.0003,-.5647,-2.6468;3.3223,.1854,-2.3613;2.1549,-1.3927,-3.3252;1.2825,.126,-3.0815;4.1448,-.5231,-2.3128;3.5263,.9157,-3.1334;-2.0003,.5647,2.6468;-3.3223,-.1854,2.3613;-2.1549,1.3927,3.3252;-1.2825,-.126,3.0815;-4.1448,.5231,2.3128;-3.5263,-.9157,3.1334; /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /nqs/cpye/Gau-4503.inp -scrdir=/nqs/cpye/ mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PEtAm2_bis_Ci_1_PPrelaxedscan.chk #N uhf/3-21g FOpt=(CalcFC,z-matrix) geom=modify SCF=XQC guess=(mix,alw 1/10=4,18=40,29=6,38=1/1,3 2/14=103,29=3,40=1/2 3/5=5,11=2,16=1,25=1,30=1/1,2,3 4/7=2,9=2,13=1/1 5/5=2,8=3,13=1,38=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=4,18=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=5,11=2,16=1,25=1,30=1/1,2,3 4/7=2,9=2,13=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 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-07 40 100 Berny optimization. local minimum Step number 34 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00383 0.02464 0.03703 0.03818 0.06902 0.33420 0.34729 0.38283 0.43822 0.47120 0.48313 0.54110 0.57008 0.58148 0.61193 0.67708 0.71612 0.72103 0.74439 0.77964 0.82413 0.87796 0.93651 1.02362 1.03142 1.23102 3.82392 16.34137 21.28255 1000.00000 -4.62273071e-08 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000387 0.000120 0.001433 0.000343 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.315835e-08 Optimization completed. -- Stationary point found. 1 2.3409369 0.3576363 0.3296311 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;1.3572,-.8058,-1.4075;3.3313,.5617,-.9811;-1.3572,.8058,1.4075;-3.3313,-.5617,.9811;.425,-1.163,-1.4201;4.1502,.9662,-.5788;-.425,1.163,1.4201;-4.1502,-.9662,.5788;1.9792,-.3994,-2.6751;3.4374,-.09,-2.294;1.9254,-1.201,-3.3993;1.5154,.4917,-3.0896;4.0039,-1.0162,-2.2445;3.8979,.5737,-3.0135;-1.9792,.3994,2.6751;-3.4374,.09,2.294;-1.9254,1.201,3.3993;-1.5154,-.4917,3.0896;-4.0039,1.0162,2.2445;-3.8979,-.5737,3.0135; 2.5651555 0.3549664 0.3216929 functional with IExCor= 205 diagonalized for initial guess. = 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 : IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 = 1.000000 1.000000 1.000000 1.000000 (AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(?A) (?A)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU) 1.0125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 96.276 13.135 78.056 -12.895 5.574 102.957 73.515 12.435 72.597 -5.473 4.862 83.157 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 -0.18449 0.18449 -0.05378 -0.05327 0.05378 0.05327 0.00220 0.00361 -0.00220 -0.00361 0.00424 0.00604 -0.00005 -0.00184 -0.00220 -0.00026 -0.00424 -0.00604 0.00005 0.00184 0.00220 0.00026 -167.06802 167.06802 -8.68869 -8.60656 8.68869 8.60656 4.91821 8.07549 -4.91821 -8.07549 2.38363 3.39739 -0.10170 -4.12245 -4.91407 -0.58839 -2.38363 -3.39739 0.10170 4.12245 4.91407 0.58839 -59.61402 59.61402 -3.10034 -3.07104 3.10034 3.07104 1.75494 2.88153 -1.75494 -2.88153 0.85054 1.21227 -0.03629 -1.47099 -1.75346 -0.20995 -0.85054 -1.21227 0.03629 1.47099 1.75346 0.20995 -55.72789 55.72789 -2.89824 -2.87084 2.89824 2.87084 1.64054 2.69369 -1.64054 -2.69369 0.79509 1.13325 -0.03392 -1.37510 -1.63916 -0.19627 -0.79509 -1.13325 0.03392 1.37510 1.63916 0.19627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.554111 0.554111 -0.041358 -0.035466 0.041358 0.035466 -0.007813 -0.007005 0.007813 0.007005 0.006308 0.003797 0.003354 0.004570 0.000609 0.002206 -0.006308 -0.003797 -0.003354 -0.004570 -0.000609 -0.002206 -0.449552 0.449552 -0.095728 -0.067278 0.095728 0.067278 -0.004604 -0.006860 0.004604 0.006860 0.001220 0.001895 0.002427 0.002375 0.002795 0.003409 -0.001220 -0.001895 -0.002427 -0.002375 -0.002795 -0.003409 1.003664 -1.003664 0.137086 0.102744 -0.137086 -0.102744 0.012417 0.013865 -0.012417 -0.013865 -0.007527 -0.005692 -0.005781 -0.006945 -0.003404 -0.005615 0.007527 0.005692 0.005781 0.006945 0.003404 0.005615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 1.593669 -1.593669 0.207553 0.208147 -0.207553 -0.208147 -0.019722 -0.018896 0.019722 0.018896 -0.003739 -0.002465 0.000058 -0.000421 0.000471 -0.000121 0.003739 0.002465 -0.000058 0.000421 -0.000471 0.000121 -0.629158 0.629158 -0.040107 -0.108697 0.040107 0.108697 -0.009307 -0.006946 0.009307 0.006946 -0.000216 0.004588 0.000003 -0.003976 0.005420 0.002612 0.000216 -0.004588 -0.000003 0.003976 -0.005420 -0.002612 0.575217 -0.575217 0.048234 0.108270 -0.048234 -0.108270 -0.001497 -0.003190 0.001497 0.003190 -0.001545 -0.000436 -0.002282 0.000172 -0.001964 0.000880 0.001545 0.000436 0.002282 -0.000172 0.001964 -0.000880 0.6973 -0.6723 0.2487 0.653 0.7388 0.1665 -0.2957 0.0463 0.9542 -2.3152 1.0886 1.2266 -500.5 235.34 265.161 -178.591 83.975 94.616 -166.949 78.501 88.448 1 P 31 -0.2957 0.0463 0.9542 0.653 0.7388 0.1665 0.6973 -0.6723 0.2487 -1.2266 -1.0886 2.3152 -265.161 -235.34 500.5 -94.616 -83.975 178.591 -88.448 -78.501 166.949 2 P 31 -0.6521 0.7439 -0.1462 0.7507 0.6067 -0.2614 0.1058 0.2803 0.9541 -0.2871 0.1403 0.1468 -11.074 5.412 5.662 -3.952 1.931 2.02 -3.694 1.805 1.889 3 N 14 -0.6415 0.6858 -0.3437 0.3932 0.6786 0.6204 -0.6587 -0.2629 0.705 -0.3162 0.1523 0.1639 -12.196 5.874 6.323 -4.352 2.096 2.256 -4.068 1.959 2.109 4 N 14 0.1058 0.2803 0.9541 0.7507 0.6067 -0.2614 -0.6521 0.7439 -0.1462 -0.1468 -0.1403 0.2871 -5.662 -5.412 11.074 -2.02 -1.931 3.952 -1.889 -1.805 3.694 5 N 14 -0.6587 -0.2629 0.705 0.3932 0.6786 0.6204 -0.6415 0.6858 -0.3437 -0.1639 -0.1523 0.3162 -6.323 -5.874 12.196 -2.256 -2.096 4.352 -2.109 -1.959 4.068 6 N 14 0.7376 0.6463 0.1959 0.3746 -0.6329 0.6776 -0.5619 0.4264 0.7088 -0.0276 0.0087 0.0189 -14.708 4.627 10.081 -5.248 1.651 3.597 -4.906 1.543 3.363 7 H 1 0.706 0.6867 0.1732 -0.5475 0.6843 -0.4816 -0.4493 0.2452 0.8591 -0.0271 0.0105 0.0166 -14.454 5.604 8.85 -5.157 2.0 3.158 -4.821 1.869 2.952 8 H 1 -0.5619 0.4264 0.7088 0.3746 -0.6329 0.6776 0.7376 0.6463 0.1959 -0.0189 -0.0087 0.0276 -10.081 -4.627 14.708 -3.597 -1.651 5.248 -3.363 -1.543 4.906 9 H 1 -0.4493 0.2452 0.8591 -0.5475 0.6843 -0.4816 0.706 0.6867 0.1732 -0.0166 -0.0105 0.0271 -8.85 -5.604 14.454 -3.158 -2.0 5.157 -2.952 -1.869 4.821 10 H 1 0.0662 0.1941 0.9787 0.4689 0.8598 -0.2022 0.8808 -0.4723 0.0341 -0.0078 -5.0E-4 0.0083 -1.053 -0.061 1.114 -0.376 -0.022 0.398 -0.351 -0.02 0.372 11 C 13 -0.3842 -0.0575 0.9215 0.39 0.8945 0.2184 0.8368 -0.4433 0.3212 -0.0076 7.0E-4 0.0069 -1.017 0.096 0.921 -0.363 0.034 0.329 -0.339 0.032 0.307 12 C 13 -0.0018 0.251 0.968 -0.1576 0.9558 -0.2481 0.9875 0.153 -0.0378 -0.0064 0.003 0.0034 -3.4 1.606 1.794 -1.213 0.573 0.64 -1.134 0.536 0.598 13 H 1 0.2975 -0.0037 0.9547 0.1238 0.9917 -0.0347 0.9467 -0.1285 -0.2955 -0.0082 0.0023 0.0059 -4.367 1.236 3.131 -1.558 0.441 1.117 -1.457 0.412 1.044 14 H 1 -0.5528 0.1801 0.8136 0.4383 0.8932 0.1001 0.7087 -0.412 0.5727 -0.0075 0.0028 0.0047 -4.013 1.497 2.516 -1.432 0.534 0.898 -1.339 0.499 0.839 15 H 1 -0.2878 -0.0883 0.9536 0.9319 -0.2551 0.2577 0.2206 0.9629 0.1557 -0.0065 0.003 0.0035 -3.46 1.58 1.88 -1.235 0.564 0.671 -1.154 0.527 0.627 16 H 1 0.8808 -0.4723 0.0341 0.4689 0.8598 -0.2022 0.0662 0.1941 0.9787 -0.0083 5.0E-4 0.0078 -1.114 0.061 1.053 -0.398 0.022 0.376 -0.372 0.02 0.351 17 C 13 0.8368 -0.4433 0.3212 0.39 0.8945 0.2184 -0.3842 -0.0575 0.9215 -0.0069 -7.0E-4 0.0076 -0.921 -0.096 1.017 -0.329 -0.034 0.363 -0.307 -0.032 0.339 18 C 13 0.9875 0.153 -0.0378 -0.1576 0.9558 -0.2481 -0.0018 0.251 0.968 -0.0034 -0.003 0.0064 -1.794 -1.606 3.4 -0.64 -0.573 1.213 -0.598 -0.536 1.134 19 H 1 0.9467 -0.1285 -0.2955 0.1238 0.9917 -0.0347 0.2975 -0.0037 0.9547 -0.0059 -0.0023 0.0082 -3.131 -1.236 4.367 -1.117 -0.441 1.558 -1.044 -0.412 1.457 20 H 1 0.7087 -0.412 0.5727 0.4383 0.8932 0.1001 -0.5528 0.1801 0.8136 -0.0047 -0.0028 0.0075 -2.516 -1.497 4.013 -0.898 -0.534 1.432 -0.839 -0.499 1.339 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 0.000570747 0.000708775 0.000840875 -0.000570747 -0.000708775 -0.000840875 -0.000009033 0.000971452 -0.000671165 -0.000787692 -0.000537387 -0.000517961 0.000009033 -0.000971452 0.000671165 0.000787692 0.000537387 0.000517961 0.000189032 -0.000239187 0.000398358 0.000113860 -0.000209444 -0.000184389 -0.000189032 0.000239187 -0.000398358 -0.000113860 0.000209444 0.000184389 0.001923112 0.002189564 0.000892173 -0.002240376 -0.001697869 -0.000345339 0.000601986 0.000147083 0.000103721 0.000247606 0.000091365 -0.000165290 -0.000449685 -0.000447139 -0.000057347 -0.000006907 -0.000141143 -0.000001261 -0.001923112 -0.002189564 -0.000892173 0.002240376 0.001697869 0.000345339 -0.000601986 -0.000147083 -0.000103721 -0.000247606 -0.000091365 0.000165290 0.000449685 0.000447139 0.000057347 0.000006907 0.000141143 0.000001261 0.002240376 0.000828954 1.0139 1.0135 1.0135 1.0137 1.0137 1.0139 1.0136 1.0140 1.0137 1.0137 1.0137 1.0138 1.0138 1.0138 1.0138 1.0138 1.0138 1.0138 1.0138 1.0137 1.0137 1.0137 1.0136 1.0137 1.0137 1.0137 1.0137 1.0137 1.0137 1.0137 1.0137 1.0137 16 -1052.14811435 1.0137 1.0137 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 0.18601 -0.18601 0.05315 0.05275 -0.05315 -0.05275 -0.00317 -0.00340 0.00317 0.00340 -0.00533 -0.00567 0.00014 0.00218 0.00214 0.00020 0.00533 0.00567 -0.00014 -0.00218 -0.00214 -0.00020 168.44059 -168.44059 8.58698 8.52266 -8.58698 -8.52266 -7.07454 -7.59361 7.07454 7.59361 -2.99533 -3.18814 0.30214 4.87742 4.78745 0.45584 2.99533 3.18814 -0.30214 -4.87742 -4.78745 -0.45584 60.10379 -60.10379 3.06405 3.04110 -3.06405 -3.04110 -2.52437 -2.70959 2.52437 2.70959 -1.06881 -1.13761 0.10781 1.74038 1.70828 0.16266 1.06881 1.13761 -0.10781 -1.74038 -1.70828 -0.16266 56.18573 -56.18573 2.86431 2.84285 -2.86431 -2.84285 -2.35981 -2.53296 2.35981 2.53296 -0.99914 -1.06345 0.10078 1.62693 1.59692 0.15205 0.99914 1.06345 -0.10078 -1.62693 -1.59692 -0.15205 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.351901 0.351901 -0.051569 -0.075582 0.051569 0.075582 0.014101 0.016287 -0.014101 -0.016287 -0.004121 -0.001554 -0.003548 -0.004530 -0.000528 -0.001825 0.004121 0.001554 0.003548 0.004530 0.000528 0.001825 1.381300 -1.381300 0.202521 0.180017 -0.202521 -0.180017 -0.000203 -0.003748 0.000203 0.003748 -0.003575 -0.003805 -0.002476 -0.002933 -0.002591 -0.003331 0.003575 0.003805 0.002476 0.002933 0.002591 0.003331 -1.029398 1.029398 -0.150952 -0.104435 0.150952 0.104435 -0.013898 -0.012539 0.013898 0.012539 0.007697 0.005359 0.006024 0.007464 0.003119 0.005156 -0.007697 -0.005359 -0.006024 -0.007464 -0.003119 -0.005156 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -1.352616 1.352616 -0.192185 -0.159871 0.192185 0.159871 0.016179 0.014463 -0.016179 -0.014463 0.003712 0.002708 -0.000249 0.000375 -0.001263 -0.000252 -0.003712 -0.002708 0.000249 -0.000375 0.001263 0.000252 0.403000 -0.403000 0.026256 0.066330 -0.026256 -0.066330 0.013990 0.009327 -0.013990 -0.009327 0.000507 -0.004198 0.000325 0.002779 -0.004853 -0.003262 -0.000507 0.004198 -0.000325 -0.002779 0.004853 0.003262 -0.676734 0.676734 -0.047858 -0.123399 0.047858 0.123399 0.001446 0.002199 -0.001446 -0.002199 0.001725 0.002042 0.001965 -0.001259 0.003152 -0.000473 -0.001725 -0.002042 -0.001965 0.001259 -0.003152 0.000473 PT1344.500S 2011-12-18T10:32:31.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2934 0.0949 0.9513 0.8332 0.5133 0.2057 -0.4687 0.853 -0.2296 -1.2212 -1.0856 2.3068 -264.0 -234.699 498.699 -94.202 -83.746 177.948 -88.061 -78.287 166.348 1 P 31 -0.4687 0.853 -0.2296 0.8332 0.5133 0.2057 -0.2934 0.0949 0.9513 -2.3068 1.0856 1.2212 -498.699 234.699 264.0 -177.948 83.746 94.202 -166.348 78.287 88.061 2 P 31 -0.2096 0.0181 0.9776 0.8572 0.4844 0.1749 -0.4704 0.8746 -0.117 -0.1575 -0.1548 0.3123 -6.073 -5.971 12.044 -2.167 -2.131 4.298 -2.026 -1.992 4.018 3 N 14 0.7388 0.1064 -0.6655 0.5318 0.5147 0.6726 -0.414 0.8508 -0.3237 -0.1583 -0.1464 0.3048 -6.107 -5.647 11.754 -2.179 -2.015 4.194 -2.037 -1.884 3.921 4 N 14 -0.4704 0.8746 -0.117 0.8572 0.4844 0.1749 -0.2096 0.0181 0.9776 -0.3123 0.1548 0.1575 -12.044 5.971 6.073 -4.298 2.131 2.167 -4.018 1.992 2.026 5 N 14 -0.414 0.8508 -0.3237 0.5318 0.5147 0.6726 0.7388 0.1064 -0.6655 -0.3048 0.1464 0.1583 -11.754 5.647 6.107 -4.194 2.015 2.179 -3.921 1.884 2.037 6 N 14 -0.4673 0.3022 0.8309 -0.3128 0.8225 -0.4751 0.8269 0.4819 0.2898 -0.0212 -0.0072 0.0284 -11.333 -3.837 15.17 -4.044 -1.369 5.413 -3.78 -1.28 5.06 7 H 1 -0.3882 0.3038 0.8701 -0.3097 0.8462 -0.4337 0.868 0.4378 0.2344 -0.0159 -0.0102 0.0261 -8.501 -5.425 13.927 -3.033 -1.936 4.969 -2.836 -1.81 4.645 8 H 1 0.8269 0.4819 0.2898 -0.3128 0.8225 -0.4751 -0.4673 0.3022 0.8309 -0.0284 0.0072 0.0212 -15.17 3.837 11.333 -5.413 1.369 4.044 -5.06 1.28 3.78 9 H 1 0.868 0.4378 0.2344 -0.3097 0.8462 -0.4337 -0.3882 0.3038 0.8701 -0.0261 0.0102 0.0159 -13.927 5.425 8.501 -4.969 1.936 3.033 -4.645 1.81 2.836 10 H 1 0.7237 -0.6881 0.0535 0.6837 0.7041 -0.1918 0.0943 0.1754 0.98 -0.0076 -4.0E-4 0.0081 -1.022 -0.059 1.081 -0.365 -0.021 0.386 -0.341 -0.02 0.361 11 C 13 -0.6095 0.7226 -0.3261 0.6803 0.6879 0.2529 -0.4071 0.0677 0.9109 -0.007 -4.0E-4 0.0074 -0.941 -0.051 0.991 -0.336 -0.018 0.354 -0.314 -0.017 0.331 12 C 13 0.9267 0.3612 -0.1041 -0.375 0.9076 -0.1887 0.0263 0.2139 0.9765 -0.0037 -0.0028 0.0065 -1.964 -1.484 3.449 -0.701 -0.53 1.231 -0.655 -0.495 1.15 13 H 1 0.9356 -0.2682 -0.2298 0.2845 0.9578 0.0401 0.2093 -0.1029 0.9724 -0.0053 -0.0029 0.0082 -2.839 -1.534 4.372 -1.013 -0.547 1.56 -0.947 -0.512 1.458 14 H 1 -0.5175 0.6229 -0.5866 0.6765 0.7177 0.1654 -0.524 0.3113 0.7928 -0.0045 -0.0031 0.0076 -2.406 -1.63 4.036 -0.859 -0.582 1.44 -0.803 -0.544 1.346 15 H 1 0.5505 0.7976 0.2467 0.7506 -0.6022 0.2719 -0.3654 -0.0355 0.9302 -0.0037 -0.0028 0.0065 -1.948 -1.496 3.444 -0.695 -0.534 1.229 -0.65 -0.499 1.149 16 H 1 0.0943 0.1754 0.98 0.6837 0.7041 -0.1918 0.7237 -0.6881 0.0535 -0.0081 4.0E-4 0.0076 -1.081 0.059 1.022 -0.386 0.021 0.365 -0.361 0.02 0.341 17 C 13 -0.4071 0.0677 0.9109 0.6803 0.6879 0.2529 -0.6095 0.7226 -0.3261 -0.0074 4.0E-4 0.007 -0.991 0.051 0.941 -0.354 0.018 0.336 -0.331 0.017 0.314 18 C 13 0.0263 0.2139 0.9765 -0.375 0.9076 -0.1887 0.9267 0.3612 -0.1041 -0.0065 0.0028 0.0037 -3.449 1.484 1.964 -1.231 0.53 0.701 -1.15 0.495 0.655 19 H 1 0.2093 -0.1029 0.9724 0.2845 0.9578 0.0401 0.9356 -0.2682 -0.2298 -0.0082 0.0029 0.0053 -4.372 1.534 2.839 -1.56 0.547 1.013 -1.458 0.512 0.947 20 H 1 -0.524 0.3113 0.7928 0.6765 0.7177 0.1654 -0.5175 0.6229 -0.5866 -0.0076 0.0031 0.0045 -4.036 1.63 2.406 -1.44 0.582 0.859 -1.346 0.544 0.803 21 H 1 (?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?C)|(?C)|(?C)|(?C)|Beta|Orbitals: (?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?C)|(?C)|(?C)|(?C)|Unable|to|determine|electronic|state:|an|orbital|has|unidentified|symmetry.|Alpha|occ.|eigenvalues|--|-79.40922|-79.40267|-15.46258|-15.46001|-15.45736|Alpha|occ.|eigenvalues|--|-15.45534|-11.19951|-11.19913|-11.19750|-11.19725|Alpha|occ.|eigenvalues|--|-7.46855|-7.46052|-5.36185|-5.35076|-5.34898|Alpha|occ.|eigenvalues|--|-5.34671|-5.34601|-5.33186|-1.22361|-1.21224|Alpha|occ.|eigenvalues|--|-1.12626|-1.11419|-0.97749|-0.97005|-0.81460|Alpha|occ.|eigenvalues|--|-0.81294|-0.78491|-0.75621|-0.67020|-0.65472|Alpha|occ.|eigenvalues|--|-0.65167|-0.64752|-0.57855|-0.57605|-0.54640|Alpha|occ.|eigenvalues|--|-0.53604|-0.52384|-0.51440|-0.50328|-0.50015|Alpha|occ.|eigenvalues|--|-0.45803|-0.42589|-0.39710|-0.39507|-0.37423|Alpha|occ.|eigenvalues|--|-0.33208|-0.24835|Alpha|virt.|eigenvalues|--|0.11145|0.17749|0.19963|0.25517|0.26849|Alpha|virt.|eigenvalues|--|0.29707|0.30959|0.32208|0.32381|0.33149|Alpha|virt.|eigenvalues|--|0.33543|0.34530|0.35670|0.36455|0.36947|Alpha|virt.|eigenvalues|--|0.39869|0.40409|0.40930|0.41665|0.41814|Alpha|virt.|eigenvalues|--|0.42406|0.51441|0.51687|0.57777|0.61615|Alpha|virt.|eigenvalues|--|0.66378|0.69508|0.70576|0.72665|0.75196|Alpha|virt.|eigenvalues|--|0.83441|0.97632|0.97877|0.98548|0.99003|Alpha|virt.|eigenvalues|--|1.00246|1.00341|1.02551|1.02726|1.05792|Alpha|virt.|eigenvalues|--|1.05907|1.15622|1.15846|1.30168|1.30433|Alpha|virt.|eigenvalues|--|1.32400|1.32920|1.33281|1.33530|1.38039|Alpha|virt.|eigenvalues|--|1.38248|1.40289|1.40746|1.41506|1.42276|Alpha|virt.|eigenvalues|--|1.50861|1.52623|1.52881|1.57299|1.61832|Alpha|virt.|eigenvalues|--|1.63054|1.73017|1.73524|1.81447|1.82469|Alpha|virt.|eigenvalues|--|1.90413|1.91910|1.98609|1.98967|2.36353|Alpha|virt.|eigenvalues|--|2.36684|2.80985|2.81563|2.83483|2.84958|Beta|occ.|eigenvalues|--|-79.40922|-79.40267|-15.46258|-15.46001|-15.45736|Beta|occ.|eigenvalues|--|-15.45534|-11.19951|-11.19913|-11.19750|-11.19725|Beta|occ.|eigenvalues|--|-7.46855|-7.46052|-5.36185|-5.35076|-5.34898|Beta|occ.|eigenvalues|--|-5.34671|-5.34601|-5.33186|-1.22361|-1.21224|Beta|occ.|eigenvalues|--|-1.12626|-1.11419|-0.97749|-0.97005|-0.81460|Beta|occ.|eigenvalues|--|-0.81294|-0.78491|-0.75621|-0.67020|-0.65472|Beta|occ.|eigenvalues|--|-0.65167|-0.64752|-0.57855|-0.57605|-0.54640|Beta|occ.|eigenvalues|--|-0.53604|-0.52384|-0.51440|-0.50328|-0.50015|Beta|occ.|eigenvalues|--|-0.45803|-0.42589|-0.39710|-0.39507|-0.37423|Beta|occ.|eigenvalues|--|-0.33208|-0.24835|Beta|virt.|eigenvalues|--|0.11145|0.17749|0.19963|0.25517|0.26849|Beta|virt.|eigenvalues|--|0.29707|0.30959|0.32208|0.32381|0.33149|Beta|virt.|eigenvalues|--|0.33543|0.34530|0.35670|0.36455|0.36947|Beta|virt.|eigenvalues|--|0.39869|0.40409|0.40930|0.41665|0.41814|Beta|virt.|eigenvalues|--|0.42406|0.51441|0.51687|0.57777|0.61615|Beta|virt.|eigenvalues|--|0.66378|0.69508|0.70576|0.72665|0.75196|Beta|virt.|eigenvalues|--|0.83441|0.97632|0.97877|0.98548|0.99003|Beta|virt.|eigenvalues|--|1.00246|1.00341|1.02551|1.02726|1.05792|Beta|virt.|eigenvalues|--|1.05907|1.15622|1.15846|1.30168|1.30433|Beta|virt.|eigenvalues|--|1.32400|1.32920|1.33281|1.33530|1.38039|Beta|virt.|eigenvalues|--|1.38248|1.40289|1.40746|1.41506|1.42276|Beta|virt.|eigenvalues|--|1.50861|1.52623|1.52881|1.57299|1.61832|Beta|virt.|eigenvalues|--|1.63054|1.73017|1.73524|1.81447|1.82469|Beta|virt.|eigenvalues|--|1.90413|1.91910|1.98609|1.98967|2.36353|Beta|virt.|eigenvalues|--|2.36684|2.80985|2.81563|2.83483|2.84958|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|P|13.998736|0.000002|0.170328|0.159933|-0.000566|-0.000026|2|P|0.000002|13.998736|-0.000566|-0.000026|0.170328|0.159933|3|N|0.170328|-0.000566|7.445690|-0.030922|0.000002|0.000000|4|N|0.159933|-0.000026|-0.030922|7.468744|0.000000|0.000000|5|N|-0.000566|0.170328|0.000002|0.000000|7.445690|-0.030922|6|N|-0.000026|0.159933|0.000000|0.000000|-0.030922|7.468744|7|H|-0.021299|0.003526|0.335004|0.001088|-0.000035|-0.000014|8|H|-0.018739|0.000001|0.001083|0.340164|0.000000|0.000000|9|H|0.003526|-0.021299|-0.000035|-0.000014|0.335004|0.001088|10|H|0.000001|-0.018739|0.000000|0.000000|0.001083|0.340164|11|C|-0.059421|-0.000007|0.215786|-0.067523|0.000000|0.000000|12|C|-0.057227|-0.000002|-0.067348|0.210536|0.000000|0.000000|13|H|0.003540|0.000000|-0.034775|0.002413|0.000000|0.000000|14|H|0.003653|0.000045|-0.048901|0.002067|0.000000|0.000000|15|H|0.003224|0.000000|0.001822|-0.048461|0.000000|0.000000|16|H|0.003434|0.000000|0.002389|-0.035305|0.000000|0.000000|17|C|-0.000007|-0.059421|0.000000|0.000000|0.215786|-0.067523|18|C|-0.000002|-0.057227|0.000000|0.000000|-0.067348|0.210536|19|H|0.000000|0.003540|0.000000|0.000000|-0.034775|0.002413|20|H|0.000045|0.003653|0.000000|0.000000|-0.048901|0.002067|21|H|0.000000|0.003224|0.000000|0.000000|0.001822|-0.048461|22|H|0.000000|0.003434|0.000000|0.000000|0.002389|-0.035305|7|8|9|10|11|12|1|P|-0.021299|-0.018739|0.003526|0.000001|-0.059421|-0.057227|2|P|0.003526|0.000001|-0.021299|-0.018739|-0.000007|-0.000002|3|N|0.335004|0.001083|-0.000035|0.000000|0.215786|-0.067348|4|N|0.001088|0.340164|-0.000014|0.000000|-0.067523|0.210536|5|N|-0.000035|0.000000|0.335004|0.001083|0.000000|0.000000|6|N|-0.000014|0.000000|0.001088|0.340164|0.000000|0.000000|7|H|0.365583|-0.000019|-0.000003|0.000000|-0.030627|0.003738|8|H|-0.000019|0.368064|0.000000|0.000000|0.003689|-0.030217|9|H|-0.000003|0.000000|0.365583|-0.000019|0.000000|0.000000|10|H|0.000000|0.000000|-0.000019|0.368064|0.000000|0.000000|11|C|-0.030627|0.003689|0.000000|0.000000|5.164516|0.280959|12|C|0.003738|-0.030217|0.000000|0.000000|0.280959|5.154804|13|H|-0.001631|-0.000041|0.000000|0.000000|0.382265|-0.037691|14|H|-0.000715|-0.000148|0.000001|0.000000|0.372974|-0.050256|15|H|-0.000124|-0.000383|0.000000|0.000000|-0.050588|0.375141|16|H|-0.000046|-0.001809|0.000000|0.000000|-0.037509|0.382584|17|C|0.000000|0.000000|-0.030627|0.003689|0.000000|0.000000|18|C|0.000000|0.000000|0.003738|-0.030217|0.000000|0.000000|19|H|0.000000|0.000000|-0.001631|-0.000041|0.000000|0.000000|20|H|0.000001|0.000000|-0.000715|-0.000148|0.000000|0.000000|21|H|0.000000|0.000000|-0.000124|-0.000383|0.000000|0.000000|22|H|0.000000|0.000000|-0.000046|-0.001809|0.000000|0.000000|13|14|15|16|17|18|1|P|0.003540|0.003653|0.003224|0.003434|-0.000007|-0.000002|2|P|0.000000|0.000045|0.000000|0.000000|-0.059421|-0.057227|3|N|-0.034775|-0.048901|0.001822|0.002389|0.000000|0.000000|4|N|0.002413|0.002067|-0.048461|-0.035305|0.000000|0.000000|5|N|0.000000|0.000000|0.000000|0.000000|0.215786|-0.067348|6|N|0.000000|0.000000|0.000000|0.000000|-0.067523|0.210536|7|H|-0.001631|-0.000715|-0.000124|-0.000046|0.000000|0.000000|8|H|-0.000041|-0.000148|-0.000383|-0.001809|0.000000|0.000000|9|H|0.000000|0.000001|0.000000|0.000000|-0.030627|0.003738|10|H|0.000000|0.000000|0.000000|0.000000|0.003689|-0.030217|11|C|0.382265|0.372974|-0.050588|-0.037509|0.000000|0.000000|12|C|-0.037691|-0.050256|0.375141|0.382584|0.000000|0.000000|13|H|0.507980|-0.036525|-0.001418|0.000266|0.000000|0.000000|14|H|-0.036525|0.551432|0.003586|-0.001709|0.000000|0.000000|15|H|-0.001418|0.003586|0.550105|-0.036670|0.000000|0.000000|16|H|0.000266|-0.001709|-0.036670|0.511258|0.000000|0.000000|17|C|0.000000|0.000000|0.000000|0.000000|5.164516|0.280959|18|C|0.000000|0.000000|0.000000|0.000000|0.280959|5.154804|19|H|0.000000|0.000000|0.000000|0.000000|0.382265|-0.037691|20|H|0.000000|0.000000|0.000000|0.000000|0.372974|-0.050256|21|H|0.000000|0.000000|0.000000|0.000000|-0.050588|0.375141|22|H|0.000000|0.000000|0.000000|0.000000|-0.037509|0.382584|19|20|21|22|1|P|0.000000|0.000045|0.000000|0.000000|2|P|0.003540|0.003653|0.003224|0.003434|3|N|0.000000|0.000000|0.000000|0.000000|4|N|0.000000|0.000000|0.000000|0.000000|5|N|-0.034775|-0.048901|0.001822|0.002389|6|N|0.002413|0.002067|-0.048461|-0.035305|7|H|0.000000|0.000001|0.000000|0.000000|8|H|0.000000|0.000000|0.000000|0.000000|9|H|-0.001631|-0.000715|-0.000124|-0.000046|10|H|-0.000041|-0.000148|-0.000383|-0.001809|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|0.382265|0.372974|-0.050588|-0.037509|18|C|-0.037691|-0.050256|0.375141|0.382584|19|H|0.507980|-0.036525|-0.001418|0.000266|20|H|-0.036525|0.551432|0.003586|-0.001709|21|H|-0.001418|0.003586|0.550105|-0.036670|22|H|0.000266|-0.001709|-0.036670|0.511258|Mulliken|atomic|charges:|1|1|P|0.810863|2|P|0.810863|3|N|-0.989558|4|N|-1.002695|5|N|-0.989558|6|N|-1.002695|7|H|0.345572|8|H|0.338356|9|H|0.345572|10|H|0.338356|11|C|-0.174514|12|C|-0.165021|13|H|0.215617|14|H|0.204496|15|H|0.203766|16|H|0.213117|17|C|-0.174514|18|C|-0.165021|19|H|0.215617|20|H|0.204496|21|H|0.203766|22|H|0.213117|Sum|of|Mulliken|charges=|0.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.810863|2|P|0.810863|3|N|-0.643986|4|N|-0.664339|5|N|-0.643986|6|N|-0.664339|7|H|0.000000|8|H|0.000000|9|H|0.000000|10|H|0.000000|11|C|0.245599|12|C|0.251862|13|H|0.000000|14|H|0.000000|15|H|0.000000|16|H|0.000000|17|C|0.245599|18|C|0.251862|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|-1.104038|0.000000|0.114340|0.122465|0.001308|-0.000007|2|P|0.000000|1.104038|-0.001308|0.000007|-0.114340|-0.122465|3|N|0.114340|-0.001308|-0.183564|-0.007172|0.000000|0.000000|4|N|0.122465|0.000007|-0.007172|-0.210349|0.000000|0.000000|5|N|0.001308|-0.114340|0.000000|0.000000|0.183564|0.007172|6|N|-0.000007|-0.122465|0.000000|0.000000|0.007172|0.210349|7|H|0.003529|0.002271|-0.000135|-0.000068|-0.000014|-0.000007|8|H|0.002656|0.000000|-0.000044|0.001305|0.000000|0.000000|9|H|-0.002271|-0.003529|0.000014|0.000007|0.000135|0.000068|10|H|0.000000|-0.002656|0.000000|0.000000|0.000044|-0.001305|11|C|0.004018|-0.000030|0.001043|-0.001101|0.000000|0.000000|12|C|0.002685|-0.000005|-0.001178|0.001257|0.000000|0.000000|13|H|-0.000009|-0.000003|0.001065|-0.000017|0.000000|0.000000|14|H|-0.003580|0.000007|0.001304|0.001389|0.000000|0.000000|15|H|-0.003254|0.000000|0.001260|0.001698|0.000000|0.000000|16|H|-0.000166|0.000000|0.000003|0.001061|0.000000|0.000000|17|C|0.000030|-0.004018|0.000000|0.000000|-0.001043|0.001101|18|C|0.000005|-0.002685|0.000000|0.000000|0.001178|-0.001257|19|H|0.000003|0.000009|0.000000|0.000000|-0.001065|0.000017|20|H|-0.000007|0.003580|0.000000|0.000000|-0.001304|-0.001389|21|H|0.000000|0.003254|0.000000|0.000000|-0.001260|-0.001698|22|H|0.000000|0.000166|0.000000|0.000000|-0.000003|-0.001061|7|8|9|10|11|12|1|P|0.003529|0.002656|-0.002271|0.000000|0.004018|0.002685|2|P|0.002271|0.000000|-0.003529|-0.002656|-0.000030|-0.000005|3|N|-0.000135|-0.000044|0.000014|0.000000|0.001043|-0.001178|4|N|-0.000068|0.001305|0.000007|0.000000|-0.001101|0.001257|5|N|-0.000014|0.000000|0.000135|0.000044|0.000000|0.000000|6|N|-0.000007|0.000000|0.000068|-0.001305|0.000000|0.000000|7|H|0.005272|-0.000001|0.000000|0.000000|-0.000937|0.000032|8|H|-0.000001|0.007930|0.000000|0.000000|0.000042|-0.000490|9|H|0.000000|0.000000|-0.005272|0.000001|0.000001|0.000000|10|H|0.000000|0.000000|0.000001|-0.007930|0.000000|0.000000|11|C|-0.000937|0.000042|0.000001|0.000000|0.007985|0.000605|12|C|0.000032|-0.000490|0.000000|0.000000|0.000605|0.014310|13|H|-0.000385|0.000001|0.000000|0.000000|0.000108|-0.001206|14|H|0.000328|-0.000008|-0.000001|0.000000|-0.000200|0.001563|15|H|-0.000017|0.000059|0.000000|0.000000|0.001716|-0.000494|16|H|0.000005|-0.000189|0.000000|0.000000|-0.001176|0.000084|17|C|-0.000001|0.000000|0.000937|-0.000042|0.000000|0.000000|18|C|0.000000|0.000000|-0.000032|0.000490|0.000000|0.000000|19|H|0.000000|0.000000|0.000385|-0.000001|0.000000|0.000000|20|H|0.000001|0.000000|-0.000328|0.000008|0.000000|0.000000|21|H|0.000000|0.000000|0.000017|-0.000059|0.000000|0.000000|22|H|0.000000|0.000000|-0.000005|0.000189|0.000000|0.000000|13|14|15|16|17|18|1|P|-0.000009|-0.003580|-0.003254|-0.000166|0.000030|0.000005|2|P|-0.000003|0.000007|0.000000|0.000000|-0.004018|-0.002685|3|N|0.001065|0.001304|0.001260|0.000003|0.000000|0.000000|4|N|-0.000017|0.001389|0.001698|0.001061|0.000000|0.000000|5|N|0.000000|0.000000|0.000000|0.000000|-0.001043|0.001178|6|N|0.000000|0.000000|0.000000|0.000000|0.001101|-0.001257|7|H|-0.000385|0.000328|-0.000017|0.000005|-0.000001|0.000000|8|H|0.000001|-0.000008|0.000059|-0.000189|0.000000|0.000000|9|H|0.000000|-0.000001|0.000000|0.000000|0.000937|-0.000032|10|H|0.000000|0.000000|0.000000|0.000000|-0.000042|0.000490|11|C|0.000108|-0.000200|0.001716|-0.001176|0.000000|0.000000|12|C|-0.001206|0.001563|-0.000494|0.000084|0.000000|0.000000|13|H|-0.000683|0.001157|-0.000638|0.000093|0.000000|0.000000|14|H|0.001157|-0.008434|0.000337|-0.000610|0.000000|0.000000|15|H|-0.000638|0.000337|-0.009731|0.001333|0.000000|0.000000|16|H|0.000093|-0.000610|0.001333|-0.001707|0.000000|0.000000|17|C|0.000000|0.000000|0.000000|0.000000|-0.007985|-0.000605|18|C|0.000000|0.000000|0.000000|0.000000|-0.000605|-0.014310|19|H|0.000000|0.000000|0.000000|0.000000|-0.000108|0.001206|20|H|0.000000|0.000000|0.000000|0.000000|0.000200|-0.001563|21|H|0.000000|0.000000|0.000000|0.000000|-0.001716|0.000494|22|H|0.000000|0.000000|0.000000|0.000000|0.001176|-0.000084|19|20|21|22|1|P|0.000003|-0.000007|0.000000|0.000000|2|P|0.000009|0.003580|0.003254|0.000166|3|N|0.000000|0.000000|0.000000|0.000000|4|N|0.000000|0.000000|0.000000|0.000000|5|N|-0.001065|-0.001304|-0.001260|-0.000003|6|N|0.000017|-0.001389|-0.001698|-0.001061|7|H|0.000000|0.000001|0.000000|0.000000|8|H|0.000000|0.000000|0.000000|0.000000|9|H|0.000385|-0.000328|0.000017|-0.000005|10|H|-0.000001|0.000008|-0.000059|0.000189|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|-0.000108|0.000200|-0.001716|0.001176|18|C|0.001206|-0.001563|0.000494|-0.000084|19|H|0.000683|-0.001157|0.000638|-0.000093|20|H|-0.001157|0.008434|-0.000337|0.000610|21|H|0.000638|-0.000337|0.009731|-0.001333|22|H|-0.000093|0.000610|-0.001333|0.001707|Mulliken|atomic|spin|densities:|1|1|P|-0.862296|2|P|0.862296|3|N|-0.074372|4|N|-0.089518|5|N|0.074372|6|N|0.089518|7|H|0.009871|8|H|0.011262|9|H|-0.009871|10|H|-0.011262|11|C|0.012072|12|C|0.017162|13|H|-0.000520|14|H|-0.006747|15|H|-0.007731|16|H|-0.001269|17|C|-0.012072|18|C|-0.017162|19|H|0.000520|20|H|0.006747|21|H|0.007731|22|H|0.001269|Sum|of|Mulliken|spin|densities=|0.00000|APT|atomic|charges:|1|1|P|0.633103|2|P|0.633104|3|N|-0.755919|4|N|-0.776825|5|N|-0.755918|6|N|-0.776825|7|H|0.231879|8|H|0.210523|9|H|0.231879|10|H|0.210524|11|C|0.359103|12|C|0.360127|13|H|-0.041780|14|H|-0.084171|15|H|-0.090434|16|H|-0.045608|17|C|0.359104|18|C|0.360125|19|H|-0.041780|20|H|-0.084171|21|H|-0.090433|22|H|-0.045608|Sum|of|APT|charges=|0.00000|APT|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.633103|2|P|0.633104|3|N|-0.524040|4|N|-0.566302|5|N|-0.524039|6|N|-0.566302|7|H|0.000000|8|H|0.000000|9|H|0.000000|10|H|0.000000|11|C|0.233152|12|C|0.224085|13|H|0.000000|14|H|0.000000|15|H|0.000000|16|H|0.000000|17|C|0.233153|18|C|0.224084|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>=|3306.7412|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=|-66.5766|YY=|-76.6313|ZZ=|-67.6039|XY=|8.6269|XZ=|-7.0698|YZ=|2.2616|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|3.6940|YY=|-6.3607|ZZ=|2.6667|XY=|8.6269|XZ=|-7.0698|YZ=|2.2616|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=|-2555.1449|YYYY=|-279.3510|ZZZZ=|-1275.5091|XXXY=|118.7437|XXXZ=|639.2845|YYYX=|10.6861|YYYZ=|-58.9107|ZZZX=|637.5502|ZZZY=|-49.1883|XXYY=|-490.2209|XXZZ=|-629.0667|YYZZ=|-269.2317|XXYZ=|-29.1400|YYXZ=|250.5354|ZZXY=|-10.8768|N-N=|6.861192236521D+02|E-N=-3.863253373971D+03|KE=|1.050284924793D+03 (?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?C)|(?C)|(?C)|(?C)|Beta|Orbitals: (?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?C)|(?C)|(?C)|(?C)|Unable|to|determine|electronic|state:|an|orbital|has|unidentified|symmetry.|Alpha|occ.|eigenvalues|--|-79.41035|-79.40383|-15.46206|-15.45963|-15.45704|Alpha|occ.|eigenvalues|--|-15.45460|-11.19828|-11.19794|-11.19706|-11.19674|Alpha|occ.|eigenvalues|--|-7.46944|-7.46143|-5.36273|-5.35170|-5.34995|Alpha|occ.|eigenvalues|--|-5.34767|-5.34699|-5.33288|-1.22478|-1.21322|Alpha|occ.|eigenvalues|--|-1.12553|-1.11309|-0.97893|-0.97134|-0.81447|Alpha|occ.|eigenvalues|--|-0.81268|-0.78642|-0.75793|-0.67223|-0.65556|Alpha|occ.|eigenvalues|--|-0.65223|-0.64781|-0.58008|-0.57767|-0.54601|Alpha|occ.|eigenvalues|--|-0.53525|-0.52329|-0.51373|-0.50512|-0.50186|Alpha|occ.|eigenvalues|--|-0.45878|-0.42806|-0.39820|-0.39683|-0.37279|Alpha|occ.|eigenvalues|--|-0.33018|-0.24860|Alpha|virt.|eigenvalues|--|0.11236|0.16805|0.20731|0.25613|0.27149|Alpha|virt.|eigenvalues|--|0.29589|0.31093|0.32510|0.32661|0.33080|Alpha|virt.|eigenvalues|--|0.33307|0.34841|0.35468|0.37335|0.37982|Alpha|virt.|eigenvalues|--|0.40000|0.40546|0.41061|0.41899|0.42187|Alpha|virt.|eigenvalues|--|0.43326|0.51375|0.51645|0.58457|0.62129|Alpha|virt.|eigenvalues|--|0.66047|0.69438|0.71070|0.72350|0.76920|Alpha|virt.|eigenvalues|--|0.83252|0.97950|0.98058|0.98158|0.98439|Alpha|virt.|eigenvalues|--|1.00451|1.00487|1.02701|1.03130|1.06031|Alpha|virt.|eigenvalues|--|1.06415|1.14954|1.15140|1.30384|1.30540|Alpha|virt.|eigenvalues|--|1.32560|1.33060|1.33280|1.33490|1.37962|Alpha|virt.|eigenvalues|--|1.38555|1.40389|1.41003|1.43591|1.44098|Alpha|virt.|eigenvalues|--|1.50158|1.52131|1.53174|1.59107|1.62178|Alpha|virt.|eigenvalues|--|1.62949|1.72665|1.73702|1.83448|1.84664|Alpha|virt.|eigenvalues|--|1.91447|1.93228|1.99042|1.99979|2.37206|Alpha|virt.|eigenvalues|--|2.37618|2.80228|2.80699|2.84000|2.84998|Beta|occ.|eigenvalues|--|-79.41035|-79.40383|-15.46206|-15.45963|-15.45704|Beta|occ.|eigenvalues|--|-15.45460|-11.19828|-11.19794|-11.19706|-11.19674|Beta|occ.|eigenvalues|--|-7.46944|-7.46143|-5.36273|-5.35170|-5.34995|Beta|occ.|eigenvalues|--|-5.34767|-5.34699|-5.33288|-1.22478|-1.21322|Beta|occ.|eigenvalues|--|-1.12553|-1.11309|-0.97893|-0.97134|-0.81447|Beta|occ.|eigenvalues|--|-0.81268|-0.78642|-0.75793|-0.67223|-0.65556|Beta|occ.|eigenvalues|--|-0.65223|-0.64781|-0.58008|-0.57767|-0.54601|Beta|occ.|eigenvalues|--|-0.53525|-0.52329|-0.51373|-0.50512|-0.50186|Beta|occ.|eigenvalues|--|-0.45878|-0.42806|-0.39820|-0.39683|-0.37279|Beta|occ.|eigenvalues|--|-0.33018|-0.24860|Beta|virt.|eigenvalues|--|0.11236|0.16805|0.20731|0.25613|0.27149|Beta|virt.|eigenvalues|--|0.29589|0.31093|0.32510|0.32661|0.33080|Beta|virt.|eigenvalues|--|0.33307|0.34841|0.35468|0.37335|0.37982|Beta|virt.|eigenvalues|--|0.40000|0.40546|0.41061|0.41899|0.42187|Beta|virt.|eigenvalues|--|0.43326|0.51375|0.51645|0.58457|0.62129|Beta|virt.|eigenvalues|--|0.66047|0.69438|0.71070|0.72350|0.76920|Beta|virt.|eigenvalues|--|0.83252|0.97950|0.98058|0.98158|0.98439|Beta|virt.|eigenvalues|--|1.00451|1.00487|1.02701|1.03130|1.06031|Beta|virt.|eigenvalues|--|1.06415|1.14954|1.15140|1.30384|1.30540|Beta|virt.|eigenvalues|--|1.32560|1.33060|1.33280|1.33490|1.37962|Beta|virt.|eigenvalues|--|1.38555|1.40389|1.41003|1.43591|1.44098|Beta|virt.|eigenvalues|--|1.50158|1.52131|1.53174|1.59107|1.62178|Beta|virt.|eigenvalues|--|1.62949|1.72665|1.73702|1.83448|1.84664|Beta|virt.|eigenvalues|--|1.91447|1.93228|1.99042|1.99979|2.37206|Beta|virt.|eigenvalues|--|2.37618|2.80228|2.80699|2.84000|2.84998|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|P|13.999750|-0.001241|0.167733|0.161364|-0.000193|-0.000010|2|P|-0.001241|13.999750|-0.000193|-0.000010|0.167733|0.161364|3|N|0.167733|-0.000193|7.471863|-0.032386|-0.000008|0.000001|4|N|0.161364|-0.000010|-0.032386|7.466943|0.000001|0.000000|5|N|-0.000193|0.167733|-0.000008|0.000001|7.471863|-0.032386|6|N|-0.000010|0.161364|0.000001|0.000000|-0.032386|7.466943|7|H|-0.019842|0.005621|0.334718|0.001071|-0.000142|-0.000019|8|H|-0.018888|0.000001|0.001086|0.340449|0.000000|0.000000|9|H|0.005621|-0.019842|-0.000142|-0.000019|0.334718|0.001071|10|H|0.000001|-0.018888|0.000000|0.000000|0.001086|0.340449|11|C|-0.059213|0.000070|0.212070|-0.069208|0.000000|0.000000|12|C|-0.057615|-0.000002|-0.069930|0.211424|0.000000|0.000000|13|H|0.003528|0.000006|-0.034530|0.002526|0.000000|0.000000|14|H|0.003560|-0.000050|-0.048567|0.002083|0.000000|0.000000|15|H|0.003244|0.000000|0.002228|-0.048688|0.000000|0.000000|16|H|0.003493|0.000000|0.002539|-0.034779|0.000000|0.000000|17|C|0.000070|-0.059213|0.000000|0.000000|0.212070|-0.069208|18|C|-0.000002|-0.057615|0.000000|0.000000|-0.069930|0.211424|19|H|0.000006|0.003528|0.000000|0.000000|-0.034530|0.002526|20|H|-0.000050|0.003560|0.000000|0.000000|-0.048567|0.002083|21|H|0.000000|0.003244|0.000000|0.000000|0.002228|-0.048688|22|H|0.000000|0.003493|0.000000|0.000000|0.002539|-0.034779|7|8|9|10|11|12|1|P|-0.019842|-0.018888|0.005621|0.000001|-0.059213|-0.057615|2|P|0.005621|0.000001|-0.019842|-0.018888|0.000070|-0.000002|3|N|0.334718|0.001086|-0.000142|0.000000|0.212070|-0.069930|4|N|0.001071|0.340449|-0.000019|0.000000|-0.069208|0.211424|5|N|-0.000142|0.000000|0.334718|0.001086|0.000000|0.000000|6|N|-0.000019|0.000000|0.001071|0.340449|0.000000|0.000000|7|H|0.346829|-0.000020|0.000005|0.000000|-0.027970|0.003475|8|H|-0.000020|0.368506|0.000000|0.000000|0.003756|-0.030287|9|H|0.000005|0.000000|0.346829|-0.000020|-0.000001|0.000001|10|H|0.000000|0.000000|-0.000020|0.368506|0.000000|0.000000|11|C|-0.027970|0.003756|-0.000001|0.000000|5.159733|0.280280|12|C|0.003475|-0.030287|0.000001|0.000000|0.280280|5.162467|13|H|-0.002082|-0.000045|0.000000|0.000000|0.382981|-0.037923|14|H|-0.000070|-0.000143|0.000001|0.000000|0.373966|-0.052370|15|H|-0.000124|-0.000356|0.000000|0.000000|-0.052157|0.374180|16|H|-0.000039|-0.001868|0.000000|0.000000|-0.037742|0.382584|17|C|-0.000001|0.000000|-0.027970|0.003756|0.000000|0.000000|18|C|0.000001|0.000000|0.003475|-0.030287|0.000000|0.000000|19|H|0.000000|0.000000|-0.002082|-0.000045|0.000000|0.000000|20|H|0.000001|0.000000|-0.000070|-0.000143|0.000000|0.000000|21|H|0.000000|0.000000|-0.000124|-0.000356|0.000000|0.000000|22|H|0.000000|0.000000|-0.000039|-0.001868|0.000000|0.000000|13|14|15|16|17|18|1|P|0.003528|0.003560|0.003244|0.003493|0.000070|-0.000002|2|P|0.000006|-0.000050|0.000000|0.000000|-0.059213|-0.057615|3|N|-0.034530|-0.048567|0.002228|0.002539|0.000000|0.000000|4|N|0.002526|0.002083|-0.048688|-0.034779|0.000000|0.000000|5|N|0.000000|0.000000|0.000000|0.000000|0.212070|-0.069930|6|N|0.000000|0.000000|0.000000|0.000000|-0.069208|0.211424|7|H|-0.002082|-0.000070|-0.000124|-0.000039|-0.000001|0.000001|8|H|-0.000045|-0.000143|-0.000356|-0.001868|0.000000|0.000000|9|H|0.000000|0.000001|0.000000|0.000000|-0.027970|0.003475|10|H|0.000000|0.000000|0.000000|0.000000|0.003756|-0.030287|11|C|0.382981|0.373966|-0.052157|-0.037742|0.000000|0.000000|12|C|-0.037923|-0.052370|0.374180|0.382584|0.000000|0.000000|13|H|0.507784|-0.035576|-0.001389|0.000117|0.000000|0.000000|14|H|-0.035576|0.550088|0.003718|-0.001348|0.000000|0.000000|15|H|-0.001389|0.003718|0.552404|-0.035827|0.000000|0.000000|16|H|0.000117|-0.001348|-0.035827|0.509921|0.000000|0.000000|17|C|0.000000|0.000000|0.000000|0.000000|5.159733|0.280280|18|C|0.000000|0.000000|0.000000|0.000000|0.280280|5.162467|19|H|0.000000|0.000000|0.000000|0.000000|0.382981|-0.037923|20|H|0.000000|0.000000|0.000000|0.000000|0.373966|-0.052370|21|H|0.000000|0.000000|0.000000|0.000000|-0.052157|0.374180|22|H|0.000000|0.000000|0.000000|0.000000|-0.037742|0.382584|19|20|21|22|1|P|0.000006|-0.000050|0.000000|0.000000|2|P|0.003528|0.003560|0.003244|0.003493|3|N|0.000000|0.000000|0.000000|0.000000|4|N|0.000000|0.000000|0.000000|0.000000|5|N|-0.034530|-0.048567|0.002228|0.002539|6|N|0.002526|0.002083|-0.048688|-0.034779|7|H|0.000000|0.000001|0.000000|0.000000|8|H|0.000000|0.000000|0.000000|0.000000|9|H|-0.002082|-0.000070|-0.000124|-0.000039|10|H|-0.000045|-0.000143|-0.000356|-0.001868|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|0.382981|0.373966|-0.052157|-0.037742|18|C|-0.037923|-0.052370|0.374180|0.382584|19|H|0.507784|-0.035576|-0.001389|0.000117|20|H|-0.035576|0.550088|0.003718|-0.001348|21|H|-0.001389|0.003718|0.552404|-0.035827|22|H|0.000117|-0.001348|-0.035827|0.509921|Mulliken|atomic|charges:|1|1|P|0.808682|2|P|0.808682|3|N|-1.006481|4|N|-1.000770|5|N|-1.006481|6|N|-1.000770|7|H|0.358587|8|H|0.337808|9|H|0.358587|10|H|0.337808|11|C|-0.166566|12|C|-0.166286|13|H|0.214602|14|H|0.204710|15|H|0.202767|16|H|0.212947|17|C|-0.166566|18|C|-0.166286|19|H|0.214602|20|H|0.204710|21|H|0.202767|22|H|0.212947|Sum|of|Mulliken|charges=|0.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.808682|2|P|0.808682|3|N|-0.647894|4|N|-0.662963|5|N|-0.647894|6|N|-0.662963|7|H|0.000000|8|H|0.000000|9|H|0.000000|10|H|0.000000|11|C|0.252746|12|C|0.249429|13|H|0.000000|14|H|0.000000|15|H|0.000000|16|H|0.000000|17|C|0.252746|18|C|0.249429|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|1.104016|0.000000|-0.119970|-0.120155|-0.001239|-0.000003|2|P|0.000000|-1.104016|0.001239|0.000003|0.119970|0.120155|3|N|-0.119970|0.001239|0.199853|0.007428|0.000000|0.000000|4|N|-0.120155|0.000003|0.007428|0.201852|0.000000|0.000000|5|N|-0.001239|0.119970|0.000000|0.000000|-0.199853|-0.007428|6|N|-0.000003|0.120155|0.000000|0.000000|-0.007428|-0.201852|7|H|-0.002589|-0.003093|0.000213|0.000054|0.000047|0.000005|8|H|-0.002692|0.000000|0.000052|-0.001275|0.000000|0.000000|9|H|0.003093|0.002589|-0.000047|-0.000005|-0.000213|-0.000054|10|H|0.000000|0.002692|0.000000|0.000000|-0.000052|0.001275|11|C|-0.003934|-0.000001|-0.000730|0.001180|0.000000|0.000000|12|C|-0.003194|0.000004|0.001129|-0.000659|0.000000|0.000000|13|H|0.000002|0.000001|-0.001099|0.000023|0.000000|0.000000|14|H|0.003780|0.000015|-0.001570|-0.001518|0.000000|0.000000|15|H|0.003381|0.000000|-0.001519|-0.001527|0.000000|0.000000|16|H|0.000121|0.000000|0.000023|-0.001107|0.000000|0.000000|17|C|0.000001|0.003934|0.000000|0.000000|0.000730|-0.001180|18|C|-0.000004|0.003194|0.000000|0.000000|-0.001129|0.000659|19|H|-0.000001|-0.000002|0.000000|0.000000|0.001099|-0.000023|20|H|-0.000015|-0.003780|0.000000|0.000000|0.001570|0.001518|21|H|0.000000|-0.003381|0.000000|0.000000|0.001519|0.001527|22|H|0.000000|-0.000121|0.000000|0.000000|-0.000023|0.001107|7|8|9|10|11|12|1|P|-0.002589|-0.002692|0.003093|0.000000|-0.003934|-0.003194|2|P|-0.003093|0.000000|0.002589|0.002692|-0.000001|0.000004|3|N|0.000213|0.000052|-0.000047|0.000000|-0.000730|0.001129|4|N|0.000054|-0.001275|-0.000005|0.000000|0.001180|-0.000659|5|N|0.000047|0.000000|-0.000213|-0.000052|0.000000|0.000000|6|N|0.000005|0.000000|-0.000054|0.001275|0.000000|0.000000|7|H|-0.007533|0.000001|0.000000|0.000000|0.000353|-0.000014|8|H|0.000001|-0.007394|0.000000|0.000000|-0.000041|0.000556|9|H|0.000000|0.000000|0.007533|-0.000001|-0.000002|0.000000|10|H|0.000000|0.000000|-0.000001|0.007394|0.000000|0.000000|11|C|0.000353|-0.000041|-0.000002|0.000000|-0.010378|-0.000872|12|C|-0.000014|0.000556|0.000000|0.000000|-0.000872|-0.011920|13|H|0.000281|-0.000001|0.000000|0.000000|-0.000041|0.001263|14|H|-0.000165|0.000009|0.000001|0.000000|0.000300|-0.001797|15|H|0.000006|-0.000085|0.000000|0.000000|-0.001689|0.000692|16|H|-0.000002|0.000209|0.000000|0.000000|0.001294|-0.000326|17|C|0.000002|0.000000|-0.000353|0.000041|0.000000|0.000000|18|C|0.000000|0.000000|0.000014|-0.000556|0.000000|0.000000|19|H|0.000000|0.000000|-0.000281|0.000001|0.000000|0.000000|20|H|-0.000001|0.000000|0.000165|-0.000009|0.000000|0.000000|21|H|0.000000|0.000000|-0.000006|0.000085|0.000000|0.000000|22|H|0.000000|0.000000|0.000002|-0.000209|0.000000|0.000000|13|14|15|16|17|18|1|P|0.000002|0.003780|0.003381|0.000121|0.000001|-0.000004|2|P|0.000001|0.000015|0.000000|0.000000|0.003934|0.003194|3|N|-0.001099|-0.001570|-0.001519|0.000023|0.000000|0.000000|4|N|0.000023|-0.001518|-0.001527|-0.001107|0.000000|0.000000|5|N|0.000000|0.000000|0.000000|0.000000|0.000730|-0.001129|6|N|0.000000|0.000000|0.000000|0.000000|-0.001180|0.000659|7|H|0.000281|-0.000165|0.000006|-0.000002|0.000002|0.000000|8|H|-0.000001|0.000009|-0.000085|0.000209|0.000000|0.000000|9|H|0.000000|0.000001|0.000000|0.000000|-0.000353|0.000014|10|H|0.000000|0.000000|0.000000|0.000000|0.000041|-0.000556|11|C|-0.000041|0.000300|-0.001689|0.001294|0.000000|0.000000|12|C|0.001263|-0.001797|0.000692|-0.000326|0.000000|0.000000|13|H|0.001205|-0.001328|0.000627|-0.000095|0.000000|0.000000|14|H|-0.001328|0.009797|-0.000351|0.000630|0.000000|0.000000|15|H|0.000627|-0.000351|0.009284|-0.001399|0.000000|0.000000|16|H|-0.000095|0.000630|-0.001399|0.001778|0.000000|0.000000|17|C|0.000000|0.000000|0.000000|0.000000|0.010378|0.000872|18|C|0.000000|0.000000|0.000000|0.000000|0.000872|0.011920|19|H|0.000000|0.000000|0.000000|0.000000|0.000041|-0.001263|20|H|0.000000|0.000000|0.000000|0.000000|-0.000300|0.001797|21|H|0.000000|0.000000|0.000000|0.000000|0.001689|-0.000692|22|H|0.000000|0.000000|0.000000|0.000000|-0.001294|0.000326|19|20|21|22|1|P|-0.000001|-0.000015|0.000000|0.000000|2|P|-0.000002|-0.003780|-0.003381|-0.000121|3|N|0.000000|0.000000|0.000000|0.000000|4|N|0.000000|0.000000|0.000000|0.000000|5|N|0.001099|0.001570|0.001519|-0.000023|6|N|-0.000023|0.001518|0.001527|0.001107|7|H|0.000000|-0.000001|0.000000|0.000000|8|H|0.000000|0.000000|0.000000|0.000000|9|H|-0.000281|0.000165|-0.000006|0.000002|10|H|0.000001|-0.000009|0.000085|-0.000209|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|0.000041|-0.000300|0.001689|-0.001294|18|C|-0.001263|0.001797|-0.000692|0.000326|19|H|-0.001205|0.001328|-0.000627|0.000095|20|H|0.001328|-0.009797|0.000351|-0.000630|21|H|-0.000627|0.000351|-0.009284|0.001399|22|H|0.000095|-0.000630|0.001399|-0.001778|Mulliken|atomic|spin|densities:|1|1|P|0.860599|2|P|-0.860599|3|N|0.085001|4|N|0.084294|5|N|-0.085001|6|N|-0.084294|7|H|-0.012435|8|H|-0.010660|9|H|0.012435|10|H|0.010660|11|C|-0.014560|12|C|-0.015138|13|H|0.000837|14|H|0.007802|15|H|0.007419|16|H|0.001127|17|C|0.014560|18|C|0.015138|19|H|-0.000837|20|H|-0.007802|21|H|-0.007419|22|H|-0.001127|Sum|of|Mulliken|spin|densities=|0.00000|Electronic|spatial|extent|(au):|<R**2>=|3336.4199|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=|-62.0711|YY=|-79.6092|ZZ=|-67.3921|XY=|4.4681|XZ=|-6.0677|YZ=|2.7313|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|7.6197|YY=|-9.9184|ZZ=|2.2987|XY=|4.4681|XZ=|-6.0677|YZ=|2.7313|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=|-2532.3070|YYYY=|-209.2693|ZZZZ=|-1263.0224|XXXY=|111.6018|XXXZ=|640.9929|YYYX=|18.4455|YYYZ=|-72.5971|ZZZX=|632.9747|ZZZY=|-58.7469|XXYY=|-527.1929|XXZZ=|-647.4189|YYZZ=|-256.3805|XXYZ=|-15.2111|YYXZ=|251.7482|ZZXY=|-1.1902|N-N=|6.883286137405D+02|E-N=-3.867662127741D+03|KE=|1.050314588918D+03 (?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B) (?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B) (?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B) (?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(AU)|(AU)|(AU)|(AU)|(AU)|(AU)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B) GINC-CL004 CPYE 2011-12-18T00:00:00.000 1 PEtAm2_bis_Ci_1_PPrelaxedscan 0 1 P1X=2. N1P=1.74456579 N2P=1.74651944 H1CN=0.9984231 H2CN=0.99802945 C1N=1.46924038 C2N=1.46953665 H1AC=1.08163818 H1BC=1.08678024 H2AC=1.08686618 H2BC=1.08184495 N1PX=68.38023839 N2PX=139.66150138 H1CNP=121.2989316 H2CNP=121.96116809 C1NP=114.35134519 C2NP=114.47355332 H1ACN=110.58788902 H1BCN=112.03699003 H2ACN=112.01669216 H2BCN=110.66401234 N1PXX=150.20922827 H1CNPX=-20.85904627 H2CNPX=139.41176122 C1NPX=132.78176358 C2NPX=-65.57935813 H1ACNP=152.40431642 H1BCNP=-85.3535048 H2ACNP=-86.08432544 H2BCNP=151.617208 Version=AM64L-G03RevD.02 HF=-1052.1481143 S2=1.013694 S2-1=0. S2A=0.110958 RMSD=8.382e-09 RMSF=1.531e-04 Thermal=0. Dipole=0.,0.,0. PG=CI [X(C4H12N4P2)] 1 1. 1 P1X 2 90. 1 1. 3 90. 2 180. 0 1 P1X 2 90. 3 180. 0 3 N1P 1 N1PX 2 N1PXX 0 3 N2P 1 N2PX 2 -N1PXX 0 5 N1P 1 N1PX 4 -N1PXX 0 5 N2P 1 N2PX 4 N1PXX 0 6 H1CN 3 H1CNP 1 H1CNPX 0 7 H2CN 3 H2CNP 1 H2CNPX 0 8 H1CN 5 H1CNP 1 -H1CNPX 0 9 H2CN 5 H2CNP 1 -H2CNPX 0 6 C1N 3 C1NP 1 C1NPX 0 7 C2N 3 C2NP 1 C2NPX 0 14 H1AC 6 H1ACN 3 H1ACNP 0 14 H1BC 6 H1BCN 3 H1BCNP 0 15 H2AC 7 H2ACN 3 H2ACNP 0 15 H2BC 7 H2BCN 3 H2BCNP 0 8 C1N 5 C1NP 1 -C1NPX 0 9 C2N 5 C2NP 1 -C2NPX 0 20 H1AC 8 H1ACN 5 -H1ACNP 0 20 H1BC 8 H1BCN 5 -H1BCNP 0 21 H2AC 9 H2ACN 5 -H2ACNP 0 21 H2BC 9 H2BCN 5 -H2BCNP 0 Gaussian 03 18-Dec-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 UHF 6-31G(d) Scan #N uhf/6-31g* FOpt=(CalcFC,z-matrix) geom=modify SCF=XQC guess=(mix,always) 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:1,0,0;-1,0,0;1.2391,-1.2589,-1.1542;1.2767,1.2623,-1.1573;-1.2391,1.2589,1.1542;-1.2767,-1.2623,1.1573;2.1048,-1.7395,-1.0162;1.8674,1.9972,-.8307;-2.1048,1.7395,1.0162;-1.8674,-1.9972,.8307;1.1185,-.6995,-2.5006;1.6583,.7369,-2.4649;1.6509,-1.3152,-3.2155;.0729,-.691,-2.7822;2.741,.7308,-2.5891;1.2355,1.3357,-3.2652;-1.1185,.6995,2.5006;-1.6583,-.7369,2.4649;-1.6509,1.3152,3.2155;-.0729,.691,2.7822;-2.741,-.7308,2.5891;-1.2355,-1.3357,3.2652; mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PEtAm2_bis_Ci_1_PPrelaxedscan.chk #N uhf/6-31g* FOpt=(CalcFC,z-matrix) geom=modify SCF=XQC guess=(mix,al 1/10=4,18=40,29=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=1/1,2,3 4/7=2,9=2,13=1/1 5/5=2,8=3,13=1,38=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=4,18=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=1/1,2,3 4/7=2,9=2,13=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 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-07 Berny optimization. local minimum Step number 8 out of a maximum of 40 on scan point 11 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00723 0.01864 0.02820 0.05381 0.15234 0.25807 0.39473 0.42792 0.43987 0.45793 0.49419 0.51915 0.55359 0.63262 0.64279 0.66581 0.71216 0.74244 0.78270 0.78630 0.87167 0.89031 1.02528 1.04059 1.14876 1.24406 3.80941 9.59014 60.44037 1000.00000 -2.80857966e-07 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000362 0.000076 0.000843 0.000279 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.406034e-07 Optimization completed. -- Stationary point found. 11 2.4733434 0.6918487 0.6292585 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;2.1231,-1.2359,-1.1985;2.0707,1.2279,-1.1908;-2.1231,1.2359,1.1985;-2.0707,-1.2279,1.1908;2.927,-1.8186,-1.0857;2.323,2.1529,-.9172;-2.927,1.8186,1.0857;-2.323,-2.1529,.9172;2.002,-.674,-2.5424;2.5287,.761,-2.4854;2.5403,-1.2836,-3.2581;.9555,-.6631,-2.8251;3.6167,.7768,-2.5702;2.1183,1.3692,-3.2844;-2.002,.674,2.5424;-2.5287,-.761,2.4854;-2.5403,1.2836,3.2581;-.9555,.6631,2.8251;-3.6167,-.7768,2.5702;-2.1183,-1.3692,3.2844; 1.9153025 0.3948607 0.3916119 functional with IExCor= 205 diagonalized for initial guess. = 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 : IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 = 1.000000 1.000000 1.000000 1.000000 (AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(?A) (?A)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG) 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 101.462 0.698 86.269 -19.158 0.274 108.029 89.604 -0.847 85.195 -4.808 0.289 89.388 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00010 -0.00002 0.00004 0.00002 -0.00004 -0.00006 -0.00001 0.00006 0.00001 -0.00014 0.00011 0.00008 0.00010 -0.00007 -0.00006 0.00014 -0.00011 -0.00008 -0.00010 0.00007 0.00006 -0.00004 0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00005 0.00004 0.00003 0.00004 -0.00002 -0.00002 0.00005 -0.00004 -0.00003 -0.00004 0.00002 0.00002 -0.00003 0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00005 0.00004 0.00003 0.00003 -0.00002 -0.00002 0.00005 -0.00004 -0.00003 -0.00003 0.00002 0.00002 1 2 3 4 5 6 7 8 9 10 11 12 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0.0 0.0 6 N 14 -0.1146 0.4155 0.9023 0.7018 0.6768 -0.2225 0.7031 -0.6077 0.3692 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7 H 1 0.7718 -0.6015 -0.2063 0.0435 -0.2738 0.9608 0.6344 0.7505 0.1851 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8 H 1 0.7031 -0.6077 0.3692 0.7018 0.6768 -0.2225 -0.1146 0.4155 0.9023 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 H 1 0.6344 0.7505 0.1851 0.0435 -0.2738 0.9608 0.7718 -0.6015 -0.2063 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 H 1 -0.3467 -0.6312 0.6939 0.9305 -0.1382 0.3392 -0.1182 0.7632 0.6352 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11 C 13 -0.1551 1.0E-4 0.9879 0.9263 -0.3474 0.1455 0.3433 0.9377 0.0538 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12 C 13 -0.5079 0.5285 0.6802 0.3556 -0.5906 0.7244 0.7846 0.6098 0.1121 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13 H 1 0.9567 -0.0495 0.2868 -0.2865 -0.3337 0.8981 -0.0513 0.9414 0.3334 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 14 H 1 0.0214 0.9007 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0.9419 0.9419 0.9777 0.9788 0.9792 0.9793 1.0000 1.0012 1.0011 1.0010 1.0009 1.0007 1.0014 1.0010 1.0010 1.0011 1.0012 1.0013 1.0133 1.0142 1.0147 1.0149 1.0149 1.0183 1.0145 17 -1057.64524146 1.0148 1.0148 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 0.23059 -0.23059 0.03365 0.08394 -0.03365 -0.08394 0.00914 -0.00140 -0.00914 0.00140 -0.00302 -0.00486 -0.00038 0.00064 0.00190 -0.00001 0.00302 0.00486 0.00038 -0.00064 -0.00190 0.00001 208.80595 -208.80595 5.43627 13.56054 -5.43627 -13.56054 20.43559 -3.12877 -20.43559 3.12877 -1.69550 -2.72909 -0.84047 1.43311 4.24381 -0.02905 1.69550 2.72909 0.84047 -1.43311 -4.24381 0.02905 74.50715 -74.50715 1.93979 4.83874 -1.93979 -4.83874 7.29193 -1.11642 -7.29193 1.11642 -0.60500 -0.97381 -0.29990 0.51137 1.51430 -0.01037 0.60500 0.97381 0.29990 -0.51137 -1.51430 0.01037 69.65017 -69.65017 1.81334 4.52331 -1.81334 -4.52331 6.81658 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0.001283 0.000531 -0.000029 0.000224 0.000883 -0.000204 -0.001283 -0.000531 0.000029 0.343824 -0.343824 -0.003587 0.065557 0.003587 -0.065557 0.000396 0.002351 -0.000396 -0.002351 0.000409 -0.002376 -0.000224 0.006246 -0.004172 0.000752 -0.000409 0.002376 0.000224 -0.006246 0.004172 -0.000752 -0.006041 0.006041 -0.005299 -0.009272 0.005299 0.009272 0.004198 0.005153 -0.004198 -0.005153 0.003071 0.001893 0.001915 0.001459 -0.001473 -0.001753 -0.003071 -0.001893 -0.001915 -0.001459 0.001473 0.001753 PT5481.500S 2011-12-18T12:32:33.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0878 -0.0057 0.9961 0.022 0.9997 0.0077 0.9959 -0.0226 0.0877 -1.3885 -1.1603 2.5489 -300.175 -250.849 551.024 -107.11 -89.509 196.619 -100.128 -83.674 183.802 1 P 31 0.9959 -0.0226 0.0877 0.022 0.9997 0.0077 -0.0878 -0.0057 0.9961 -2.5489 1.1603 1.3885 -551.024 250.849 300.175 -196.619 89.509 107.11 -183.802 83.674 100.128 2 P 31 -0.407 0.8986 0.1636 0.0899 -0.1389 0.9862 0.909 0.4161 -0.0243 -0.0887 -0.0681 0.1568 -3.421 -2.627 6.048 -1.221 -0.937 2.158 -1.141 -0.876 2.018 3 N 14 -0.0632 0.6688 0.7407 0.1419 0.7407 -0.6567 0.9879 -0.0636 0.1417 -0.1618 -0.1516 0.3134 -6.241 -5.846 12.087 -2.227 -2.086 4.313 -2.082 -1.95 4.032 4 N 14 0.909 0.4161 -0.0243 0.0899 -0.1389 0.9862 -0.407 0.8986 0.1636 -0.1568 0.0681 0.0887 -6.048 2.627 3.421 -2.158 0.937 1.221 -2.018 0.876 1.141 5 N 14 0.9879 -0.0636 0.1417 0.1419 0.7407 -0.6567 -0.0632 0.6688 0.7407 -0.3134 0.1516 0.1618 -12.087 5.846 6.241 -4.313 2.086 2.227 -4.032 1.95 2.082 6 N 14 0.824 0.4688 -0.3182 0.3506 0.0193 0.9363 -0.4451 0.8831 0.1484 -0.0128 -0.0054 0.0182 -6.838 -2.865 9.703 -2.44 -1.022 3.462 -2.281 -0.956 3.236 7 H 1 -0.4647 -0.0494 0.8841 0.8698 -0.2125 0.4453 0.1659 0.9759 0.1417 -0.0145 -0.0108 0.0253 -7.721 -5.77 13.491 -2.755 -2.059 4.814 -2.576 -1.925 4.5 8 H 1 -0.4451 0.8831 0.1484 0.3506 0.0193 0.9363 0.824 0.4688 -0.3182 -0.0182 0.0054 0.0128 -9.703 2.865 6.838 -3.462 1.022 2.44 -3.236 0.956 2.281 9 H 1 0.1659 0.9759 0.1417 0.8698 -0.2125 0.4453 -0.4647 -0.0494 0.8841 -0.0253 0.0108 0.0145 -13.491 5.77 7.721 -4.814 2.059 2.755 -4.5 1.925 2.576 10 H 1 0.9983 0.0461 -0.037 -0.0558 0.9414 -0.3327 0.0194 0.3342 0.9423 -0.0074 -0.0012 0.0086 -0.994 -0.155 1.149 -0.355 -0.055 0.41 -0.331 -0.052 0.383 11 C 13 0.9917 0.0544 0.1165 -0.0246 0.9695 -0.2439 -0.1262 0.239 0.9628 -0.0106 0.001 0.0096 -1.418 0.136 1.283 -0.506 0.048 0.458 -0.473 0.045 0.428 12 C 13 0.9778 -0.1963 0.0732 0.2087 0.9438 -0.2562 -0.0188 0.2658 0.9638 -0.0033 -0.002 0.0054 -1.763 -1.093 2.857 -0.629 -0.39 1.019 -0.588 -0.365 0.953 13 H 1 0.8999 -0.0821 -0.4283 -0.0083 0.9787 -0.2051 0.436 0.1881 0.8801 -0.0075 -0.0013 0.0088 -3.982 -0.707 4.689 -1.421 -0.252 1.673 -1.328 -0.236 1.564 14 H 1 0.889 0.1242 0.4408 -0.1813 0.9793 0.0898 -0.4205 -0.1597 0.8931 -0.0041 -0.0029 0.007 -2.179 -1.542 3.721 -0.777 -0.55 1.328 -0.727 -0.515 1.241 15 H 1 0.9851 -0.1451 -0.0927 0.1584 0.9747 0.1574 0.0675 -0.1698 0.9832 -0.0039 -0.0033 0.0072 -2.085 -1.745 3.83 -0.744 -0.623 1.367 -0.696 -0.582 1.278 16 H 1 0.0194 0.3342 0.9423 -0.0558 0.9414 -0.3327 0.9983 0.0461 -0.037 -0.0086 0.0012 0.0074 -1.149 0.155 0.994 -0.41 0.055 0.355 -0.383 0.052 0.331 17 C 13 -0.1262 0.239 0.9628 -0.0246 0.9695 -0.2439 0.9917 0.0544 0.1165 -0.0096 -0.001 0.0106 -1.283 -0.136 1.418 -0.458 -0.048 0.506 -0.428 -0.045 0.473 18 C 13 -0.0188 0.2658 0.9638 0.2087 0.9438 -0.2562 0.9778 -0.1963 0.0732 -0.0054 0.002 0.0033 -2.857 1.093 1.763 -1.019 0.39 0.629 -0.953 0.365 0.588 19 H 1 0.436 0.1881 0.8801 -0.0083 0.9787 -0.2051 0.8999 -0.0821 -0.4283 -0.0088 0.0013 0.0075 -4.689 0.707 3.982 -1.673 0.252 1.421 -1.564 0.236 1.328 20 H 1 -0.4205 -0.1597 0.8931 -0.1813 0.9793 0.0898 0.889 0.1242 0.4408 -0.007 0.0029 0.0041 -3.721 1.542 2.179 -1.328 0.55 0.777 -1.241 0.515 0.727 21 H 1 (AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AU)|(AG)|(AG)|(AG)|(AU)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|Beta|Orbitals: (AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AU)|(AG)|(AG)|(AG)|(AU)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|Unable|to|determine|electronic|state:|an|orbital|has|unidentified|symmetry.|Alpha|occ.|eigenvalues|--|-79.93398|-79.93397|-15.54529|-15.54529|-15.53668|Alpha|occ.|eigenvalues|--|-15.53668|-11.24963|-11.24963|-11.24839|-11.24839|Alpha|occ.|eigenvalues|--|-7.48333|-7.48296|-5.37754|-5.37738|-5.37727|Alpha|occ.|eigenvalues|--|-5.37651|-5.37578|-5.37556|-1.23686|-1.22541|Alpha|occ.|eigenvalues|--|-1.13759|-1.13375|-0.98694|-0.96652|-0.84819|Alpha|occ.|eigenvalues|--|-0.81917|-0.81288|-0.74070|-0.67154|-0.66481|Alpha|occ.|eigenvalues|--|-0.64388|-0.63057|-0.61782|-0.61020|-0.55365|Alpha|occ.|eigenvalues|--|-0.54647|-0.52753|-0.52177|-0.50739|-0.49817|Alpha|occ.|eigenvalues|--|-0.47051|-0.44895|-0.41019|-0.38318|-0.36723|Alpha|occ.|eigenvalues|--|-0.35270|-0.28050|Alpha|virt.|eigenvalues|--|0.16003|0.17550|0.21161|0.22449|0.24882|Alpha|virt.|eigenvalues|--|0.25884|0.27530|0.28097|0.29530|0.30414|Alpha|virt.|eigenvalues|--|0.30494|0.30767|0.32546|0.34733|0.34892|Alpha|virt.|eigenvalues|--|0.36749|0.37273|0.37333|0.39099|0.42128|Alpha|virt.|eigenvalues|--|0.42763|0.46750|0.48655|0.49069|0.56520|Alpha|virt.|eigenvalues|--|0.57386|0.57697|0.63867|0.64607|0.65319|Alpha|virt.|eigenvalues|--|0.68896|0.73897|0.76079|0.76116|0.77302|Alpha|virt.|eigenvalues|--|0.79100|0.81119|0.81687|0.85334|0.85926|Alpha|virt.|eigenvalues|--|0.88368|0.90722|0.91497|0.93888|0.94945|Alpha|virt.|eigenvalues|--|1.00821|1.02986|1.03811|1.03873|1.06018|Alpha|virt.|eigenvalues|--|1.09379|1.11237|1.11481|1.12694|1.14393|Alpha|virt.|eigenvalues|--|1.14454|1.15239|1.15530|1.18584|1.18782|Alpha|virt.|eigenvalues|--|1.20132|1.21150|1.23987|1.24253|1.24777|Alpha|virt.|eigenvalues|--|1.24888|1.26173|1.26398|1.27435|1.28498|Alpha|virt.|eigenvalues|--|1.31033|1.37048|1.37070|1.40251|1.40868|Alpha|virt.|eigenvalues|--|1.45948|1.48488|1.53054|1.54092|1.56929|Alpha|virt.|eigenvalues|--|1.60587|1.65689|1.68383|1.75354|1.82652|Alpha|virt.|eigenvalues|--|1.84598|1.87680|1.92078|2.00223|2.02948|Alpha|virt.|eigenvalues|--|2.07639|2.12257|2.14368|2.17562|2.17778|Alpha|virt.|eigenvalues|--|2.31913|2.33582|2.36858|2.37309|2.39243|Alpha|virt.|eigenvalues|--|2.39739|2.42808|2.43937|2.47023|2.51079|Alpha|virt.|eigenvalues|--|2.53910|2.54869|2.58488|2.59683|2.67534|Alpha|virt.|eigenvalues|--|2.67858|2.70352|2.71514|2.76654|2.76975|Alpha|virt.|eigenvalues|--|2.80782|2.82741|2.84999|2.85797|2.99686|Alpha|virt.|eigenvalues|--|2.99913|3.01941|3.02640|3.15605|3.16270|Alpha|virt.|eigenvalues|--|3.88253|4.02422|4.23082|4.30997|4.42732|Alpha|virt.|eigenvalues|--|4.47504|4.67097|4.67143|4.90043|4.90740|Beta|occ.|eigenvalues|--|-79.93398|-79.93397|-15.54529|-15.54529|-15.53668|Beta|occ.|eigenvalues|--|-15.53668|-11.24963|-11.24963|-11.24839|-11.24839|Beta|occ.|eigenvalues|--|-7.48333|-7.48296|-5.37754|-5.37738|-5.37727|Beta|occ.|eigenvalues|--|-5.37651|-5.37578|-5.37556|-1.23686|-1.22541|Beta|occ.|eigenvalues|--|-1.13759|-1.13375|-0.98694|-0.96652|-0.84819|Beta|occ.|eigenvalues|--|-0.81917|-0.81288|-0.74070|-0.67154|-0.66481|Beta|occ.|eigenvalues|--|-0.64388|-0.63057|-0.61782|-0.61020|-0.55365|Beta|occ.|eigenvalues|--|-0.54647|-0.52753|-0.52177|-0.50739|-0.49817|Beta|occ.|eigenvalues|--|-0.47051|-0.44895|-0.41019|-0.38318|-0.36723|Beta|occ.|eigenvalues|--|-0.35270|-0.28050|Beta|virt.|eigenvalues|--|0.16003|0.17550|0.21161|0.22449|0.24882|Beta|virt.|eigenvalues|--|0.25884|0.27530|0.28097|0.29530|0.30414|Beta|virt.|eigenvalues|--|0.30494|0.30767|0.32546|0.34733|0.34892|Beta|virt.|eigenvalues|--|0.36749|0.37273|0.37333|0.39099|0.42128|Beta|virt.|eigenvalues|--|0.42763|0.46750|0.48655|0.49069|0.56520|Beta|virt.|eigenvalues|--|0.57386|0.57697|0.63867|0.64607|0.65319|Beta|virt.|eigenvalues|--|0.68896|0.73897|0.76079|0.76116|0.77302|Beta|virt.|eigenvalues|--|0.79100|0.81119|0.81687|0.85334|0.85926|Beta|virt.|eigenvalues|--|0.88368|0.90722|0.91497|0.93888|0.94945|Beta|virt.|eigenvalues|--|1.00821|1.02986|1.03811|1.03873|1.06018|Beta|virt.|eigenvalues|--|1.09379|1.11237|1.11481|1.12694|1.14393|Beta|virt.|eigenvalues|--|1.14454|1.15239|1.15530|1.18584|1.18782|Beta|virt.|eigenvalues|--|1.20132|1.21150|1.23987|1.24253|1.24777|Beta|virt.|eigenvalues|--|1.24888|1.26173|1.26398|1.27435|1.28498|Beta|virt.|eigenvalues|--|1.31033|1.37048|1.37070|1.40251|1.40868|Beta|virt.|eigenvalues|--|1.45948|1.48488|1.53054|1.54092|1.56929|Beta|virt.|eigenvalues|--|1.60587|1.65689|1.68383|1.75354|1.82652|Beta|virt.|eigenvalues|--|1.84598|1.87680|1.92078|2.00223|2.02948|Beta|virt.|eigenvalues|--|2.07639|2.12257|2.14368|2.17562|2.17778|Beta|virt.|eigenvalues|--|2.31913|2.33582|2.36858|2.37309|2.39243|Beta|virt.|eigenvalues|--|2.39739|2.42808|2.43937|2.47023|2.51079|Beta|virt.|eigenvalues|--|2.53910|2.54869|2.58488|2.59683|2.67534|Beta|virt.|eigenvalues|--|2.67858|2.70352|2.71514|2.76654|2.76975|Beta|virt.|eigenvalues|--|2.80782|2.82741|2.84999|2.85797|2.99686|Beta|virt.|eigenvalues|--|2.99913|3.01941|3.02640|3.15605|3.16270|Beta|virt.|eigenvalues|--|3.88253|4.02422|4.23082|4.30997|4.42732|Beta|virt.|eigenvalues|--|4.47504|4.67097|4.67143|4.90043|4.90740|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|P|13.783564|0.264383|0.264481|0.215216|-0.034406|-0.028617|2|P|0.264383|13.783564|-0.034406|-0.028617|0.264481|0.215216|3|N|0.264481|-0.034406|7.280092|-0.052987|0.000923|0.002312|4|N|0.215216|-0.028617|-0.052987|7.356950|0.002312|0.000880|5|N|-0.034406|0.264481|0.000923|0.002312|7.280092|-0.052987|6|N|-0.028617|0.215216|0.002312|0.000880|-0.052987|7.356950|7|H|-0.026149|0.004415|0.332291|0.001525|-0.000019|-0.000226|8|H|-0.022672|0.002703|0.001658|0.334198|-0.000206|-0.000012|9|H|0.004415|-0.026149|-0.000019|-0.000226|0.332291|0.001525|10|H|0.002703|-0.022672|-0.000206|-0.000012|0.001658|0.334198|11|C|-0.051917|-0.005066|0.251061|-0.060788|-0.000108|-0.000030|12|C|-0.057059|0.000169|-0.074904|0.251350|0.000185|0.000016|13|H|0.006187|-0.000019|-0.032524|0.003415|0.000000|-0.000001|14|H|0.000490|0.001304|-0.046198|-0.000743|-0.000047|0.000013|15|H|-0.000507|-0.000071|0.001304|-0.055753|-0.000001|0.000001|16|H|0.006703|-0.000136|0.004521|-0.042979|0.000004|0.000000|17|C|-0.005066|-0.051917|-0.000108|-0.000030|0.251061|-0.060788|18|C|0.000169|-0.057059|0.000185|0.000016|-0.074904|0.251350|19|H|-0.000019|0.006187|0.000000|-0.000001|-0.032524|0.003415|20|H|0.001304|0.000490|-0.000047|0.000013|-0.046198|-0.000743|21|H|-0.000071|-0.000507|-0.000001|0.000001|0.001304|-0.055753|22|H|-0.000136|0.006703|0.000004|0.000000|0.004521|-0.042979|7|8|9|10|11|12|1|P|-0.026149|-0.022672|0.004415|0.002703|-0.051917|-0.057059|2|P|0.004415|0.002703|-0.026149|-0.022672|-0.005066|0.000169|3|N|0.332291|0.001658|-0.000019|-0.000206|0.251061|-0.074904|4|N|0.001525|0.334198|-0.000226|-0.000012|-0.060788|0.251350|5|N|-0.000019|-0.000206|0.332291|0.001658|-0.000108|0.000185|6|N|-0.000226|-0.000012|0.001525|0.334198|-0.000030|0.000016|7|H|0.357135|-0.000012|0.000000|0.000009|-0.035515|0.001494|8|H|-0.000012|0.347086|0.000009|0.000000|0.004425|-0.030432|9|H|0.000000|0.000009|0.357135|-0.000012|0.000002|-0.000005|10|H|0.000009|0.000000|-0.000012|0.347086|0.000007|-0.000001|11|C|-0.035515|0.004425|0.000002|0.000007|4.965298|0.364509|12|C|0.001494|-0.030432|-0.000005|-0.000001|0.364509|4.941553|13|H|-0.005482|-0.000110|0.000000|0.000000|0.401146|-0.038578|14|H|0.003588|-0.000111|0.000001|0.000004|0.410849|-0.051432|15|H|0.000451|-0.003782|0.000000|0.000000|-0.036652|0.404274|16|H|-0.000076|0.000126|0.000000|0.000000|-0.037710|0.397091|17|C|0.000002|0.000007|-0.035515|0.004425|0.000001|-0.000001|18|C|-0.000005|-0.000001|0.001494|-0.030432|-0.000001|0.000001|19|H|0.000000|0.000000|-0.005482|-0.000110|0.000000|0.000000|20|H|0.000001|0.000004|0.003588|-0.000111|0.000001|-0.000003|21|H|0.000000|0.000000|0.000451|-0.003782|0.000000|0.000000|22|H|0.000000|0.000000|-0.000076|0.000126|0.000000|0.000000|13|14|15|16|17|18|1|P|0.006187|0.000490|-0.000507|0.006703|-0.005066|0.000169|2|P|-0.000019|0.001304|-0.000071|-0.000136|-0.051917|-0.057059|3|N|-0.032524|-0.046198|0.001304|0.004521|-0.000108|0.000185|4|N|0.003415|-0.000743|-0.055753|-0.042979|-0.000030|0.000016|5|N|0.000000|-0.000047|-0.000001|0.000004|0.251061|-0.074904|6|N|-0.000001|0.000013|0.000001|0.000000|-0.060788|0.251350|7|H|-0.005482|0.003588|0.000451|-0.000076|0.000002|-0.000005|8|H|-0.000110|-0.000111|-0.003782|0.000126|0.000007|-0.000001|9|H|0.000000|0.000001|0.000000|0.000000|-0.035515|0.001494|10|H|0.000000|0.000004|0.000000|0.000000|0.004425|-0.030432|11|C|0.401146|0.410849|-0.036652|-0.037710|0.000001|-0.000001|12|C|-0.038578|-0.051432|0.404274|0.397091|-0.000001|0.000001|13|H|0.518998|-0.025673|-0.003682|0.001600|0.000000|0.000000|14|H|-0.025673|0.506268|0.004190|-0.002519|0.000001|-0.000003|15|H|-0.003682|0.004190|0.588175|-0.041458|0.000000|0.000000|16|H|0.001600|-0.002519|-0.041458|0.544877|0.000000|0.000000|17|C|0.000000|0.000001|0.000000|0.000000|4.965298|0.364509|18|C|0.000000|-0.000003|0.000000|0.000000|0.364509|4.941553|19|H|0.000000|0.000000|0.000000|0.000000|0.401146|-0.038578|20|H|0.000000|0.000000|0.000000|0.000000|0.410849|-0.051432|21|H|0.000000|0.000000|0.000000|0.000000|-0.036652|0.404274|22|H|0.000000|0.000000|0.000000|0.000000|-0.037710|0.397091|19|20|21|22|1|P|-0.000019|0.001304|-0.000071|-0.000136|2|P|0.006187|0.000490|-0.000507|0.006703|3|N|0.000000|-0.000047|-0.000001|0.000004|4|N|-0.000001|0.000013|0.000001|0.000000|5|N|-0.032524|-0.046198|0.001304|0.004521|6|N|0.003415|-0.000743|-0.055753|-0.042979|7|H|0.000000|0.000001|0.000000|0.000000|8|H|0.000000|0.000004|0.000000|0.000000|9|H|-0.005482|0.003588|0.000451|-0.000076|10|H|-0.000110|-0.000111|-0.003782|0.000126|11|C|0.000000|0.000001|0.000000|0.000000|12|C|0.000000|-0.000003|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|0.401146|0.410849|-0.036652|-0.037710|18|C|-0.038578|-0.051432|0.404274|0.397091|19|H|0.518998|-0.025673|-0.003682|0.001600|20|H|-0.025673|0.506268|0.004190|-0.002519|21|H|-0.003682|0.004190|0.588175|-0.041458|22|H|0.001600|-0.002519|-0.041458|0.544877|Mulliken|atomic|charges:|1|1|P|0.677002|2|P|0.677002|3|N|-0.897431|4|N|-0.923739|5|N|-0.897431|6|N|-0.923739|7|H|0.366572|8|H|0.367124|9|H|0.366572|10|H|0.367124|11|C|-0.169512|12|C|-0.108226|13|H|0.174725|14|H|0.200017|15|H|0.143512|16|H|0.169956|17|C|-0.169512|18|C|-0.108226|19|H|0.174725|20|H|0.200017|21|H|0.143512|22|H|0.169956|Sum|of|Mulliken|charges=|0.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.677002|2|P|0.677002|3|N|-0.530859|4|N|-0.556615|5|N|-0.530859|6|N|-0.556615|7|H|0.000000|8|H|0.000000|9|H|0.000000|10|H|0.000000|11|C|0.205230|12|C|0.205241|13|H|0.000000|14|H|0.000000|15|H|0.000000|16|H|0.000000|17|C|0.205230|18|C|0.205241|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|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|2|P|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|3|N|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|4|N|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|5|N|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|6|N|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|7|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|8|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|9|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|10|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|11|C|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|12|C|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|13|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|14|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|15|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|16|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|17|C|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|18|C|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|19|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|20|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|21|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|22|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|7|8|9|10|11|12|1|P|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|2|P|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|3|N|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|4|N|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|5|N|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|6|N|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|7|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|8|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|9|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|10|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|11|C|0.000000|0.000000|0.000000|0.000000|-0.000001|0.000000|12|C|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|13|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|14|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|15|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|16|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|17|C|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|18|C|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|19|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|20|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|21|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|22|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|13|14|15|16|17|18|1|P|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|2|P|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|3|N|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|4|N|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|5|N|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|6|N|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|7|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|8|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|9|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|10|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|11|C|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|12|C|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|13|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|14|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|15|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|16|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|17|C|0.000000|0.000000|0.000000|0.000000|0.000001|0.000000|18|C|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|19|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|20|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|21|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|22|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|19|20|21|22|1|P|0.000000|0.000000|0.000000|0.000000|2|P|0.000000|0.000000|0.000000|0.000000|3|N|0.000000|0.000000|0.000000|0.000000|4|N|0.000000|0.000000|0.000000|0.000000|5|N|0.000000|0.000000|0.000000|0.000000|6|N|0.000000|0.000000|0.000000|0.000000|7|H|0.000000|0.000000|0.000000|0.000000|8|H|0.000000|0.000000|0.000000|0.000000|9|H|0.000000|0.000000|0.000000|0.000000|10|H|0.000000|0.000000|0.000000|0.000000|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|0.000000|0.000000|0.000000|0.000000|18|C|0.000000|0.000000|0.000000|0.000000|19|H|0.000000|0.000000|0.000000|0.000000|20|H|0.000000|0.000000|0.000000|0.000000|21|H|0.000000|0.000000|0.000000|0.000000|22|H|0.000000|0.000000|0.000000|0.000000|Mulliken|atomic|spin|densities:|1|1|P|0.000000|2|P|0.000000|3|N|0.000000|4|N|0.000000|5|N|0.000000|6|N|0.000000|7|H|0.000000|8|H|0.000000|9|H|0.000000|10|H|0.000000|11|C|-0.000001|12|C|0.000000|13|H|0.000000|14|H|0.000000|15|H|0.000000|16|H|0.000000|17|C|0.000001|18|C|0.000000|19|H|0.000000|20|H|0.000000|21|H|0.000000|22|H|0.000000|Sum|of|Mulliken|spin|densities=|0.00000|APT|atomic|charges:|1|1|P|0.696562|2|P|0.696562|3|N|-0.710446|4|N|-0.759206|5|N|-0.710446|6|N|-0.759206|7|H|0.151790|8|H|0.160408|9|H|0.151790|10|H|0.160408|11|C|0.343156|12|C|0.392823|13|H|-0.049122|14|H|-0.033311|15|H|-0.112967|16|H|-0.079688|17|C|0.343156|18|C|0.392823|19|H|-0.049122|20|H|-0.033311|21|H|-0.112967|22|H|-0.079688|Sum|of|APT|charges=|0.00000|APT|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.696562|2|P|0.696562|3|N|-0.558656|4|N|-0.598798|5|N|-0.558656|6|N|-0.598798|7|H|0.000000|8|H|0.000000|9|H|0.000000|10|H|0.000000|11|C|0.260724|12|C|0.200168|13|H|0.000000|14|H|0.000000|15|H|0.000000|16|H|0.000000|17|C|0.260724|18|C|0.200168|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>=|1946.2132|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=|-65.5641|YY=|-75.3613|ZZ=|-68.7377|XY=|0.2898|XZ=|-9.6342|YZ=|1.5394|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|4.3235|YY=|-5.4736|ZZ=|1.1500|XY=|0.2898|XZ=|-9.6342|YZ=|1.5394|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=|-787.5960|YYYY=|-437.1831|ZZZZ=|-1255.9251|XXXY=|-34.9009|XXXZ=|342.3895|YYYX=|-9.2338|YYYZ=|-0.0597|ZZZX=|347.9722|ZZZY=|13.6236|XXYY=|-158.6213|XXZZ=|-343.5615|YYZZ=|-294.8270|XXYZ=|11.5003|YYXZ=|112.7271|ZZXY=|-17.2332|N-N=|8.012904907319D+02|E-N=-4.107374843312D+03|KE=|1.057191491905D+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)|(?A)|(?A)|(?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)|(?E)|(?E)|(?E)|(?E)|(?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)|(?A)|(?A)|(?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)|(?E)|(?E)|(?E)|(?E)|(?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|--|-79.94458|-79.93813|-15.54423|-15.54162|-15.53944|Alpha|occ.|eigenvalues|--|-15.53868|-11.24923|-11.24903|-11.24800|-11.24784|Alpha|occ.|eigenvalues|--|-7.48911|-7.48130|-5.39205|-5.38083|-5.37866|Alpha|occ.|eigenvalues|--|-5.37702|-5.37644|-5.36230|-1.23395|-1.22458|Alpha|occ.|eigenvalues|--|-1.13795|-1.12837|-0.97486|-0.96818|-0.81845|Alpha|occ.|eigenvalues|--|-0.81626|-0.78103|-0.75348|-0.67195|-0.65656|Alpha|occ.|eigenvalues|--|-0.64660|-0.63973|-0.60448|-0.59685|-0.54024|Alpha|occ.|eigenvalues|--|-0.53224|-0.52695|-0.52017|-0.50929|-0.50481|Alpha|occ.|eigenvalues|--|-0.45785|-0.41688|-0.40880|-0.38448|-0.37775|Alpha|occ.|eigenvalues|--|-0.34858|-0.25474|Alpha|virt.|eigenvalues|--|0.12060|0.16820|0.18874|0.21377|0.22357|Alpha|virt.|eigenvalues|--|0.25865|0.27122|0.28148|0.28276|0.28716|Alpha|virt.|eigenvalues|--|0.29463|0.30847|0.32023|0.33113|0.33821|Alpha|virt.|eigenvalues|--|0.36135|0.36842|0.37361|0.38791|0.40410|Alpha|virt.|eigenvalues|--|0.41286|0.42452|0.46317|0.47387|0.48979|Alpha|virt.|eigenvalues|--|0.54766|0.58104|0.59368|0.60210|0.62871|Alpha|virt.|eigenvalues|--|0.71629|0.73192|0.74371|0.76972|0.77103|Alpha|virt.|eigenvalues|--|0.77565|0.78366|0.81591|0.82151|0.84016|Alpha|virt.|eigenvalues|--|0.86210|0.87942|0.91887|0.92054|0.92343|Alpha|virt.|eigenvalues|--|0.95159|0.99107|1.02484|1.02569|1.03451|Alpha|virt.|eigenvalues|--|1.03761|1.09036|1.10371|1.11823|1.12823|Alpha|virt.|eigenvalues|--|1.13424|1.14797|1.15690|1.17055|1.17875|Alpha|virt.|eigenvalues|--|1.18592|1.19013|1.20094|1.22244|1.22717|Alpha|virt.|eigenvalues|--|1.23308|1.23687|1.25278|1.26009|1.27302|Alpha|virt.|eigenvalues|--|1.27861|1.32685|1.33195|1.35187|1.37815|Alpha|virt.|eigenvalues|--|1.38831|1.39956|1.40954|1.46362|1.56072|Alpha|virt.|eigenvalues|--|1.56736|1.64600|1.65297|1.75506|1.77698|Alpha|virt.|eigenvalues|--|1.83293|1.84121|1.92379|1.92918|2.04931|Alpha|virt.|eigenvalues|--|2.05885|2.10576|2.10936|2.17897|2.18186|Alpha|virt.|eigenvalues|--|2.30426|2.30773|2.34944|2.35975|2.39046|Alpha|virt.|eigenvalues|--|2.39538|2.39978|2.40521|2.47195|2.48357|Alpha|virt.|eigenvalues|--|2.51693|2.52168|2.62824|2.63383|2.66121|Alpha|virt.|eigenvalues|--|2.66807|2.69508|2.69899|2.77194|2.77687|Alpha|virt.|eigenvalues|--|2.82071|2.82380|2.84169|2.84431|2.99968|Alpha|virt.|eigenvalues|--|3.00246|3.01748|3.01984|3.14920|3.15059|Alpha|virt.|eigenvalues|--|3.93683|3.95551|4.19693|4.21485|4.29552|Alpha|virt.|eigenvalues|--|4.37405|4.67245|4.67455|4.89630|4.90002|Beta|occ.|eigenvalues|--|-79.94458|-79.93813|-15.54423|-15.54162|-15.53944|Beta|occ.|eigenvalues|--|-15.53868|-11.24923|-11.24903|-11.24800|-11.24784|Beta|occ.|eigenvalues|--|-7.48911|-7.48130|-5.39205|-5.38083|-5.37866|Beta|occ.|eigenvalues|--|-5.37702|-5.37644|-5.36230|-1.23395|-1.22458|Beta|occ.|eigenvalues|--|-1.13795|-1.12837|-0.97486|-0.96818|-0.81845|Beta|occ.|eigenvalues|--|-0.81626|-0.78103|-0.75348|-0.67195|-0.65656|Beta|occ.|eigenvalues|--|-0.64660|-0.63973|-0.60448|-0.59685|-0.54024|Beta|occ.|eigenvalues|--|-0.53224|-0.52695|-0.52017|-0.50929|-0.50481|Beta|occ.|eigenvalues|--|-0.45785|-0.41688|-0.40880|-0.38448|-0.37775|Beta|occ.|eigenvalues|--|-0.34858|-0.25474|Beta|virt.|eigenvalues|--|0.12060|0.16820|0.18874|0.21377|0.22357|Beta|virt.|eigenvalues|--|0.25865|0.27122|0.28148|0.28276|0.28716|Beta|virt.|eigenvalues|--|0.29463|0.30847|0.32023|0.33113|0.33821|Beta|virt.|eigenvalues|--|0.36135|0.36842|0.37361|0.38791|0.40410|Beta|virt.|eigenvalues|--|0.41286|0.42452|0.46317|0.47387|0.48979|Beta|virt.|eigenvalues|--|0.54766|0.58104|0.59368|0.60210|0.62871|Beta|virt.|eigenvalues|--|0.71629|0.73192|0.74371|0.76972|0.77103|Beta|virt.|eigenvalues|--|0.77565|0.78366|0.81591|0.82151|0.84016|Beta|virt.|eigenvalues|--|0.86210|0.87942|0.91887|0.92054|0.92343|Beta|virt.|eigenvalues|--|0.95159|0.99107|1.02484|1.02569|1.03451|Beta|virt.|eigenvalues|--|1.03761|1.09036|1.10371|1.11823|1.12823|Beta|virt.|eigenvalues|--|1.13424|1.14797|1.15690|1.17055|1.17875|Beta|virt.|eigenvalues|--|1.18592|1.19013|1.20094|1.22244|1.22717|Beta|virt.|eigenvalues|--|1.23308|1.23687|1.25278|1.26009|1.27302|Beta|virt.|eigenvalues|--|1.27861|1.32685|1.33195|1.35187|1.37815|Beta|virt.|eigenvalues|--|1.38831|1.39956|1.40954|1.46362|1.56072|Beta|virt.|eigenvalues|--|1.56736|1.64600|1.65297|1.75506|1.77698|Beta|virt.|eigenvalues|--|1.83293|1.84121|1.92379|1.92918|2.04931|Beta|virt.|eigenvalues|--|2.05885|2.10576|2.10936|2.17897|2.18186|Beta|virt.|eigenvalues|--|2.30426|2.30773|2.34944|2.35975|2.39046|Beta|virt.|eigenvalues|--|2.39538|2.39978|2.40521|2.47195|2.48357|Beta|virt.|eigenvalues|--|2.51693|2.52168|2.62824|2.63383|2.66121|Beta|virt.|eigenvalues|--|2.66807|2.69508|2.69899|2.77194|2.77687|Beta|virt.|eigenvalues|--|2.82071|2.82380|2.84169|2.84431|2.99968|Beta|virt.|eigenvalues|--|3.00246|3.01748|3.01984|3.14920|3.15059|Beta|virt.|eigenvalues|--|3.93683|3.95551|4.19693|4.21485|4.29552|Beta|virt.|eigenvalues|--|4.37405|4.67245|4.67455|4.89630|4.90002|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|P|14.170741|0.003201|0.201619|0.163477|-0.000018|0.000171|2|P|0.003201|14.170741|-0.000018|0.000171|0.201619|0.163477|3|N|0.201619|-0.000018|7.284815|-0.055615|0.000001|-0.000007|4|N|0.163477|0.000171|-0.055615|7.365443|-0.000007|0.000004|5|N|-0.000018|0.201619|0.000001|-0.000007|7.284815|-0.055615|6|N|0.000171|0.163477|-0.000007|0.000004|-0.055615|7.365443|7|H|-0.028871|-0.000001|0.326230|0.000823|0.000000|-0.000001|8|H|-0.017729|-0.000005|0.001780|0.328161|-0.000002|0.000000|9|H|-0.000001|-0.028871|0.000000|-0.000001|0.326230|0.000823|10|H|-0.000005|-0.017729|-0.000002|0.000000|0.001780|0.328161|11|C|-0.044333|-0.000281|0.249841|-0.061601|0.000000|0.000001|12|C|-0.036210|-0.000079|-0.067163|0.231509|0.000000|0.000000|13|H|0.003833|0.000003|-0.034963|0.004096|0.000000|0.000000|14|H|0.004051|0.000655|-0.047860|-0.000684|-0.000002|-0.000005|15|H|0.003602|0.000000|0.000587|-0.057641|0.000000|0.000000|16|H|0.004051|-0.000003|0.005041|-0.043121|0.000000|0.000000|17|C|-0.000281|-0.044333|0.000000|0.000001|0.249841|-0.061601|18|C|-0.000079|-0.036210|0.000000|0.000000|-0.067163|0.231509|19|H|0.000003|0.003833|0.000000|0.000000|-0.034963|0.004096|20|H|0.000655|0.004051|-0.000002|-0.000005|-0.047860|-0.000684|21|H|0.000000|0.003602|0.000000|0.000000|0.000587|-0.057641|22|H|-0.000003|0.004051|0.000000|0.000000|0.005041|-0.043121|7|8|9|10|11|12|1|P|-0.028871|-0.017729|-0.000001|-0.000005|-0.044333|-0.036210|2|P|-0.000001|-0.000005|-0.028871|-0.017729|-0.000281|-0.000079|3|N|0.326230|0.001780|0.000000|-0.000002|0.249841|-0.067163|4|N|0.000823|0.328161|-0.000001|0.000000|-0.061601|0.231509|5|N|0.000000|-0.000002|0.326230|0.001780|0.000000|0.000000|6|N|-0.000001|0.000000|0.000823|0.328161|0.000001|0.000000|7|H|0.367358|-0.000038|0.000000|0.000000|-0.031724|0.002821|8|H|-0.000038|0.337282|0.000000|0.000000|0.004502|-0.022509|9|H|0.000000|0.000000|0.367358|-0.000038|0.000000|0.000000|10|H|0.000000|0.000000|-0.000038|0.337282|0.000000|0.000000|11|C|-0.031724|0.004502|0.000000|0.000000|4.911121|0.370206|12|C|0.002821|-0.022509|0.000000|0.000000|0.370206|4.920975|13|H|-0.006374|-0.000093|0.000000|0.000000|0.402416|-0.039061|14|H|0.003792|-0.000142|0.000000|0.000000|0.407267|-0.051159|15|H|0.000577|-0.001720|0.000000|0.000000|-0.039588|0.398548|16|H|-0.000098|-0.001485|0.000000|0.000000|-0.034957|0.400811|17|C|0.000000|0.000000|-0.031724|0.004502|0.000000|0.000000|18|C|0.000000|0.000000|0.002821|-0.022509|0.000000|0.000000|19|H|0.000000|0.000000|-0.006374|-0.000093|0.000000|0.000000|20|H|0.000000|0.000000|0.003792|-0.000142|0.000000|0.000000|21|H|0.000000|0.000000|0.000577|-0.001720|0.000000|0.000000|22|H|0.000000|0.000000|-0.000098|-0.001485|0.000000|0.000000|13|14|15|16|17|18|1|P|0.003833|0.004051|0.003602|0.004051|-0.000281|-0.000079|2|P|0.000003|0.000655|0.000000|-0.000003|-0.044333|-0.036210|3|N|-0.034963|-0.047860|0.000587|0.005041|0.000000|0.000000|4|N|0.004096|-0.000684|-0.057641|-0.043121|0.000001|0.000000|5|N|0.000000|-0.000002|0.000000|0.000000|0.249841|-0.067163|6|N|0.000000|-0.000005|0.000000|0.000000|-0.061601|0.231509|7|H|-0.006374|0.003792|0.000577|-0.000098|0.000000|0.000000|8|H|-0.000093|-0.000142|-0.001720|-0.001485|0.000000|0.000000|9|H|0.000000|0.000000|0.000000|0.000000|-0.031724|0.002821|10|H|0.000000|0.000000|0.000000|0.000000|0.004502|-0.022509|11|C|0.402416|0.407267|-0.039588|-0.034957|0.000000|0.000000|12|C|-0.039061|-0.051159|0.398548|0.400811|0.000000|0.000000|13|H|0.531348|-0.027342|-0.001908|0.000685|0.000000|0.000000|14|H|-0.027342|0.518306|0.004345|-0.002353|0.000000|0.000000|15|H|-0.001908|0.004345|0.589624|-0.040589|0.000000|0.000000|16|H|0.000685|-0.002353|-0.040589|0.543445|0.000000|0.000000|17|C|0.000000|0.000000|0.000000|0.000000|4.911121|0.370206|18|C|0.000000|0.000000|0.000000|0.000000|0.370206|4.920975|19|H|0.000000|0.000000|0.000000|0.000000|0.402416|-0.039061|20|H|0.000000|0.000000|0.000000|0.000000|0.407267|-0.051159|21|H|0.000000|0.000000|0.000000|0.000000|-0.039588|0.398548|22|H|0.000000|0.000000|0.000000|0.000000|-0.034957|0.400811|19|20|21|22|1|P|0.000003|0.000655|0.000000|-0.000003|2|P|0.003833|0.004051|0.003602|0.004051|3|N|0.000000|-0.000002|0.000000|0.000000|4|N|0.000000|-0.000005|0.000000|0.000000|5|N|-0.034963|-0.047860|0.000587|0.005041|6|N|0.004096|-0.000684|-0.057641|-0.043121|7|H|0.000000|0.000000|0.000000|0.000000|8|H|0.000000|0.000000|0.000000|0.000000|9|H|-0.006374|0.003792|0.000577|-0.000098|10|H|-0.000093|-0.000142|-0.001720|-0.001485|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|0.402416|0.407267|-0.039588|-0.034957|18|C|-0.039061|-0.051159|0.398548|0.400811|19|H|0.531348|-0.027342|-0.001908|0.000685|20|H|-0.027342|0.518306|0.004345|-0.002353|21|H|-0.001908|0.004345|0.589624|-0.040589|22|H|0.000685|-0.002353|-0.040589|0.543445|Mulliken|atomic|charges:|1|1|P|0.572126|2|P|0.572126|3|N|-0.864285|4|N|-0.875012|5|N|-0.864285|6|N|-0.875012|7|H|0.365507|8|H|0.371999|9|H|0.365507|10|H|0.371999|11|C|-0.132869|12|C|-0.108690|13|H|0.167360|14|H|0.191129|15|H|0.144161|16|H|0.168573|17|C|-0.132869|18|C|-0.108690|19|H|0.167360|20|H|0.191129|21|H|0.144161|22|H|0.168573|Sum|of|Mulliken|charges=|0.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.572126|2|P|0.572126|3|N|-0.498778|4|N|-0.503013|5|N|-0.498778|6|N|-0.503013|7|H|0.000000|8|H|0.000000|9|H|0.000000|10|H|0.000000|11|C|0.225620|12|C|0.204044|13|H|0.000000|14|H|0.000000|15|H|0.000000|16|H|0.000000|17|C|0.225620|18|C|0.204044|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|1.228563|0.000000|-0.119560|-0.169874|-0.000293|-0.000968|2|P|0.000000|-1.228563|0.000293|0.000968|0.119560|0.169874|3|N|-0.119560|0.000293|0.102715|0.012660|0.000000|0.000004|4|N|-0.169874|0.000968|0.012660|0.227893|-0.000004|0.000000|5|N|-0.000293|0.119560|0.000000|-0.000004|-0.102715|-0.012660|6|N|-0.000968|0.169874|0.000004|0.000000|-0.012660|-0.227893|7|H|-0.020499|-0.000012|0.007858|0.000657|0.000000|0.000000|8|H|-0.003631|-0.000016|0.000308|-0.003535|0.000000|0.000000|9|H|0.000012|0.020499|0.000000|0.000000|-0.007858|-0.000657|10|H|0.000016|0.003631|0.000000|0.000000|-0.000308|0.003535|11|C|0.003865|0.000263|0.004775|-0.001735|0.000000|-0.000001|12|C|-0.001929|0.000069|-0.001298|0.003522|0.000000|0.000000|13|H|-0.000385|-0.000002|0.000267|0.000052|0.000000|0.000000|14|H|0.002026|-0.000307|-0.000510|-0.000851|0.000000|0.000002|15|H|0.005049|0.000004|-0.001567|-0.001988|0.000000|0.000000|16|H|-0.000683|-0.000014|0.000164|-0.001124|0.000000|0.000000|17|C|-0.000263|-0.003865|0.000000|0.000001|-0.004775|0.001735|18|C|-0.000069|0.001929|0.000000|0.000000|0.001298|-0.003522|19|H|0.000002|0.000385|0.000000|0.000000|-0.000267|-0.000052|20|H|0.000307|-0.002026|0.000000|-0.000002|0.000510|0.000851|21|H|-0.000004|-0.005049|0.000000|0.000000|0.001567|0.001988|22|H|0.000014|0.000683|0.000000|0.000000|-0.000164|0.001124|7|8|9|10|11|12|1|P|-0.020499|-0.003631|0.000012|0.000016|0.003865|-0.001929|2|P|-0.000012|-0.000016|0.020499|0.003631|0.000263|0.000069|3|N|0.007858|0.000308|0.000000|0.000000|0.004775|-0.001298|4|N|0.000657|-0.003535|0.000000|0.000000|-0.001735|0.003522|5|N|0.000000|0.000000|-0.007858|-0.000308|0.000000|0.000000|6|N|0.000000|0.000000|-0.000657|0.003535|-0.000001|0.000000|7|H|0.022977|0.000037|0.000000|0.000000|-0.003443|-0.000324|8|H|0.000037|-0.000502|0.000000|0.000000|-0.000039|0.001525|9|H|0.000000|0.000000|-0.022977|-0.000037|0.000000|0.000000|10|H|0.000000|0.000000|-0.000037|0.000502|0.000000|0.000000|11|C|-0.003443|-0.000039|0.000000|0.000000|-0.005392|-0.002393|12|C|-0.000324|0.001525|0.000000|0.000000|-0.002393|-0.004710|13|H|-0.000337|-0.000002|0.000000|0.000000|-0.000021|0.000944|14|H|0.000294|0.000021|0.000000|0.000000|0.000046|-0.001061|15|H|-0.000462|-0.000704|0.000000|0.000000|-0.002278|0.000061|16|H|0.000055|0.000595|0.000000|0.000000|0.002164|-0.000395|17|C|0.000000|0.000000|0.003443|0.000039|0.000000|0.000000|18|C|0.000000|0.000000|0.000324|-0.001525|0.000000|0.000000|19|H|0.000000|0.000000|0.000337|0.000002|0.000000|0.000000|20|H|0.000000|0.000000|-0.000294|-0.000021|0.000000|0.000000|21|H|0.000000|0.000000|0.000462|0.000704|0.000000|0.000000|22|H|0.000000|0.000000|-0.000055|-0.000595|0.000000|0.000000|13|14|15|16|17|18|1|P|-0.000385|0.002026|0.005049|-0.000683|-0.000263|-0.000069|2|P|-0.000002|-0.000307|0.000004|-0.000014|-0.003865|0.001929|3|N|0.000267|-0.000510|-0.001567|0.000164|0.000000|0.000000|4|N|0.000052|-0.000851|-0.001988|-0.001124|0.000001|0.000000|5|N|0.000000|0.000000|0.000000|0.000000|-0.004775|0.001298|6|N|0.000000|0.000002|0.000000|0.000000|0.001735|-0.003522|7|H|-0.000337|0.000294|-0.000462|0.000055|0.000000|0.000000|8|H|-0.000002|0.000021|-0.000704|0.000595|0.000000|0.000000|9|H|0.000000|0.000000|0.000000|0.000000|0.003443|0.000324|10|H|0.000000|0.000000|0.000000|0.000000|0.000039|-0.001525|11|C|-0.000021|0.000046|-0.002278|0.002164|0.000000|0.000000|12|C|0.000944|-0.001061|0.000061|-0.000395|0.000000|0.000000|13|H|-0.001428|-0.000104|-0.000070|0.000159|0.000000|0.000000|14|H|-0.000104|0.002064|-0.000159|0.000260|0.000000|0.000000|15|H|-0.000070|-0.000159|0.009539|-0.000968|0.000000|0.000000|16|H|0.000159|0.000260|-0.000968|-0.000223|0.000000|0.000000|17|C|0.000000|0.000000|0.000000|0.000000|0.005392|0.002393|18|C|0.000000|0.000000|0.000000|0.000000|0.002393|0.004710|19|H|0.000000|0.000000|0.000000|0.000000|0.000021|-0.000944|20|H|0.000000|0.000000|0.000000|0.000000|-0.000046|0.001061|21|H|0.000000|0.000000|0.000000|0.000000|0.002278|-0.000061|22|H|0.000000|0.000000|0.000000|0.000000|-0.002164|0.000395|19|20|21|22|1|P|0.000002|0.000307|-0.000004|0.000014|2|P|0.000385|-0.002026|-0.005049|0.000683|3|N|0.000000|0.000000|0.000000|0.000000|4|N|0.000000|-0.000002|0.000000|0.000000|5|N|-0.000267|0.000510|0.001567|-0.000164|6|N|-0.000052|0.000851|0.001988|0.001124|7|H|0.000000|0.000000|0.000000|0.000000|8|H|0.000000|0.000000|0.000000|0.000000|9|H|0.000337|-0.000294|0.000462|-0.000055|10|H|0.000002|-0.000021|0.000704|-0.000595|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|0.000021|-0.000046|0.002278|-0.002164|18|C|-0.000944|0.001061|-0.000061|0.000395|19|H|0.001428|0.000104|0.000070|-0.000159|20|H|0.000104|-0.002064|0.000159|-0.000260|21|H|0.000070|0.000159|-0.009539|0.000968|22|H|-0.000159|-0.000260|0.000968|0.000223|Mulliken|atomic|spin|densities:|1|1|P|0.921696|2|P|-0.921696|3|N|0.006108|4|N|0.066641|5|N|-0.006108|6|N|-0.066641|7|H|0.006802|8|H|-0.005944|9|H|-0.006802|10|H|0.005944|11|C|-0.004189|12|C|-0.005988|13|H|-0.000927|14|H|0.001720|15|H|0.006457|16|H|-0.000009|17|C|0.004189|18|C|0.005988|19|H|0.000927|20|H|-0.001720|21|H|-0.006457|22|H|0.000009|Sum|of|Mulliken|spin|densities=|0.00000|Electronic|spatial|extent|(au):|<R**2>=|2982.6434|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=|-63.0812|YY=|-70.1295|ZZ=|-67.9650|XY=|0.5918|XZ=|-11.3570|YZ=|-0.0264|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|3.9774|YY=|-3.0710|ZZ=|-0.9064|XY=|0.5918|XZ=|-11.3570|YZ=|-0.0264|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=|-2123.7286|YYYY=|-392.1890|ZZZZ=|-1288.5567|XXXY=|-75.8770|XXXZ=|545.5385|YYYX=|5.4932|YYYZ=|-6.1694|ZZZX=|576.4781|ZZZY=|12.4858|XXYY=|-350.5247|XXZZ=|-548.0536|YYZZ=|-292.3217|XXYZ=|21.7293|YYXZ=|191.7105|ZZXY=|-17.8084|N-N=|6.993349195376D+02|E-N=-3.903249731298D+03|KE=|1.056718526430D+03 (AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(?A)|(?A)|(?A)|(?A)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG) (AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(?A)|(?A)|(?A)|(?A)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG) (?A)|(?A)|(AU)|(AU)|(AU)|(AU)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?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) (?A)|(?A)|(AU)|(AU)|(AU)|(AU)|(?A)|(?A)|(?A)|(?A)|(?A)|(?A)|(?B)|(?B)|(?B)|(?B)|(?B)|(?B)|(?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) GINC-CL004 CPYE 2011-12-18T00:00:00.000 1 PEtAm2_bis_Ci_1_PPrelaxedscan 0 1 P1X=2.,s,10,0.1 N1P=1.72597497 N2P=1.71190187 H1CN=0.99925811 H2CN=0.99708545 C1N=1.46163427 C2N=1.45045865 H1AC=1.08334657 H1BC=1.0840246 H2AC=1.09139754 H2BC=1.08480048 N1PX=94.09100711 N2PX=92.36839164 H1CNP=113.36652746 H2CNP=119.01489305 C1NP=110.93438126 C2NP=113.76871296 H1ACN=110.47972634 H1BCN=108.88753151 H2ACN=112.29564717 H2BCN=110.94859524 N1PXX=134.1208729 H1CNPX=-147.95801868 H2CNPX=105.46134083 C1NPX=83.31831998 C2NPX=-109.09059414 H1ACNP=151.9360117 H1BCNP=-89.31017308 H2ACNP=-86.79391317 H2BCNP=152.01649457 Version=AM64L-G03RevD.02 HF=-1057.6705821,-1057.6869519,-1057.6793591,-1057.6629282,-1057.6509926,-1057.6466918,-1057.6453411,-1057.6450385,-1057.6450545,-1057.6451449,-1057.6452415 S2=0.,0.,0.,0.,0.505944,0.751057,0.875232,0.941874,0.97934,1.001321,1.014829 S2-1=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. S2A=0.,0.,0.,0.,0.052795,0.130567,0.186775,0.220868,0.24047,0.251942,0.258844 RMSD=4.813e-09,4.751e-09,4.213e-09,8.128e-09,3.709e-09,5.280e-09,5.838e-09,6.628e-09,6.636e-09,9.745e-09,9.771e-09 Thermal=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. PG=CI [X(C4H12N4P2)] 1 1. 1 P1X 2 90. 1 1. 3 90. 2 180. 0 1 P1X 2 90. 3 180. 0 3 N1P 1 N1PX 2 N1PXX 0 3 N2P 1 N2PX 2 -N1PXX 0 5 N1P 1 N1PX 4 -N1PXX 0 5 N2P 1 N2PX 4 N1PXX 0 6 H1CN 3 H1CNP 1 H1CNPX 0 7 H2CN 3 H2CNP 1 H2CNPX 0 8 H1CN 5 H1CNP 1 -H1CNPX 0 9 H2CN 5 H2CNP 1 -H2CNPX 0 6 C1N 3 C1NP 1 C1NPX 0 7 C2N 3 C2NP 1 C2NPX 0 14 H1AC 6 H1ACN 3 H1ACNP 0 14 H1BC 6 H1BCN 3 H1BCNP 0 15 H2AC 7 H2ACN 3 H2ACNP 0 15 H2BC 7 H2BCN 3 H2BCNP 0 8 C1N 5 C1NP 1 -C1NPX 0 9 C2N 5 C2NP 1 -C2NPX 0 20 H1AC 8 H1ACN 5 -H1ACNP 0 20 H1BC 8 H1BCN 5 -H1BCNP 0 21 H2AC 9 H2ACN 5 -H2ACNP 0 21 H2BC 9 H2BCN 5 -H2BCNP 0 Gaussian 03 18-Dec-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 UHF 6-31+G(d) Scan #N uhf/6-31+g* FOpt=(CalcFC,z-matrix) geom=modify SCF=XQC guess=(mix,always) 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:1,0,0;-1,0,0;1.235,-1.2559,-1.1557;1.2747,1.2591,-1.1586;-1.235,1.2559,1.1557;-1.2747,-1.2591,1.1586;2.0851,-1.7622,-1.0144;1.8612,2.0001,-.8373;-2.0851,1.7622,1.0144;-1.8612,-2.0001,.8373;1.1198,-.7026,-2.5052;1.6522,.7361,-2.4702;1.6616,-1.3186,-3.2128;.0761,-.7015,-2.795;2.7342,.7377,-2.5968;1.2197,1.3341,-3.2655;-1.1198,.7026,2.5052;-1.6522,-.7361,2.4702;-1.6616,1.3186,3.2128;-.0761,.7015,2.795;-2.7342,-.7377,2.5968;-1.2197,-1.3341,3.2655; mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PEtAm2_bis_Ci_1_PPrelaxedscan.chk #N uhf/6-31+g* FOpt=(CalcFC,z-matrix) geom=modify SCF=XQC guess=(mix,a 1/10=4,18=40,29=6,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1/1,2,3 4/7=2,9=2,13=1/1 5/5=2,8=3,13=1,38=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=4,18=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=11,11=2,16=1,25=1,30=1/1,2,3 4/7=2,9=2,13=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 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-07 Berny optimization. local minimum Step number 10 out of a maximum of 40 on scan point 11 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00837 0.01558 0.04928 0.10417 0.19253 0.39059 0.40598 0.43007 0.45723 0.49074 0.50932 0.55262 0.60355 0.63897 0.66244 0.71153 0.74072 0.78153 0.78452 0.87137 0.88544 1.03133 1.04203 1.14919 1.24200 3.79224 9.53594 61.05827 1000.00000 -7.12025123e-08 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000036 0.001781 0.000468 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.393025e-08 Optimization completed. -- Stationary point found. 11 2.4752454 0.6914562 0.6289858 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;2.1095,-1.2285,-1.2008;2.14,1.2213,-1.1938;-2.1095,1.2285,1.2008;-2.14,-1.2213,1.1938;2.8028,-1.926,-1.0295;2.3965,2.1426,-.909;-2.8028,1.926,1.0295;-2.3965,-2.1426,.909;2.1233,-.6797,-2.5555;2.6781,.7414,-2.455;2.7155,-1.3061,-3.2118;1.1091,-.6494,-2.9381;3.7689,.73,-2.4573;2.3402,1.3622,-3.2776;-2.1233,.6797,2.5555;-2.6781,-.7414,2.455;-2.7155,1.3061,3.2118;-1.1091,.6494,2.9381;-3.7689,-.73,2.4573;-2.3402,-1.3622,3.2776; 1.9714725 0.3830754 0.3775544 functional with IExCor= 205 diagonalized for initial guess. = 3.48D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 : IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 = 1.000000 1.000000 1.000000 1.000000 (AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(?A) (?A)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU) 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 112.058 0.679 98.718 -16.361 -0.677 118.801 99.845 -0.703 95.758 -2.380 -0.502 98.203 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.0601 0.983 -0.1734 -0.6685 0.0893 0.7383 0.7413 0.1603 0.6518 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 P 31 -0.0601 0.983 -0.1734 -0.6685 0.0893 0.7383 0.7413 0.1603 0.6518 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 P 31 0.1014 0.7542 0.6488 0.8765 -0.3762 0.3003 -0.4706 -0.5382 0.6992 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 N 14 0.7665 0.6341 -0.1018 0.297 -0.2095 0.9316 -0.5694 0.7443 0.3489 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 N 14 0.1014 0.7542 0.6488 0.8765 -0.3762 0.3003 -0.4706 -0.5382 0.6992 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 N 14 0.7665 0.6341 -0.1018 0.297 -0.2095 0.9316 -0.5694 0.7443 0.3489 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 N 14 -0.0069 0.5909 0.8067 -0.5599 0.6662 -0.4927 0.8285 0.4551 -0.3263 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7 H 1 -0.1664 0.7351 -0.6572 -0.2918 0.5999 0.7449 0.9419 0.3158 0.1147 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8 H 1 -0.0069 0.5909 0.8067 -0.5599 0.6662 -0.4927 0.8285 0.4551 -0.3263 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 H 1 -0.1664 0.7351 -0.6572 -0.2918 0.5999 0.7449 0.9419 0.3158 0.1147 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 H 1 0.9142 -0.4051 -0.0137 0.2626 0.5662 0.7813 0.3087 0.7179 -0.624 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11 C 13 0.2112 -0.2157 0.9534 0.5953 0.802 0.0496 0.7752 -0.5571 -0.2978 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12 C 13 -0.3462 0.622 0.7023 0.7373 -0.2826 0.6137 0.5802 0.7303 -0.3607 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13 H 1 0.936 0.2106 0.2819 -0.3502 0.4783 0.8054 -0.0347 0.8526 -0.5214 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 14 H 1 0.3979 0.9128 -0.0923 -0.364 0.2494 0.8974 0.8421 -0.3235 0.4315 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 15 H 1 0.0133 -0.0758 0.997 0.591 0.8049 0.0533 0.8066 -0.5885 -0.0555 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16 H 1 0.9142 -0.4051 -0.0137 0.2626 0.5662 0.7813 0.3087 0.7179 -0.624 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 17 C 13 0.2112 -0.2157 0.9534 0.5953 0.802 0.0496 0.7752 -0.5571 -0.2978 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 18 C 13 -0.3462 0.622 0.7023 0.7373 -0.2826 0.6137 0.5802 0.7303 -0.3607 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 19 H 1 0.936 0.2106 0.2819 -0.3502 0.4783 0.8054 -0.0347 0.8526 -0.5214 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 20 H 1 0.3979 0.9128 -0.0923 -0.364 0.2494 0.8974 0.8421 -0.3235 0.4315 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 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 0.098318278 -0.000801755 0.000014982 -0.098318278 0.000801755 -0.000014982 0.001333267 -0.002157167 -0.000294186 0.000174770 0.002542741 -0.000863513 -0.001333267 0.002157167 0.000294186 -0.000174770 -0.002542741 0.000863513 -0.000368156 0.000105338 -0.000203130 0.000129696 -0.000338844 -0.000174359 0.000368156 -0.000105338 0.000203130 -0.000129696 0.000338844 0.000174359 -0.000092456 0.000116530 -0.000646808 0.000019348 -0.000132907 0.000085722 0.000030122 -0.000077551 0.000146926 0.000382396 0.000024585 -0.000257951 -0.000041657 0.000020587 0.000046098 0.000014756 0.000007726 0.000023809 0.000092456 -0.000116530 0.000646808 -0.000019348 0.000132907 -0.000085722 -0.000030122 0.000077551 -0.000146926 -0.000382396 -0.000024585 0.000257951 0.000041657 -0.000020587 -0.000046098 -0.000014756 -0.000007726 -0.000023809 0.098318278 0.017128701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4591 0.4854 0.4900 0.4942 0.4939 0.7349 0.7486 0.7492 0.7502 0.7503 0.7520 0.7504 0.8721 0.8786 0.8785 0.8787 0.9437 0.9478 0.9469 0.9472 0.9831 0.9897 0.9849 0.9848 0.9847 0.9848 0.9848 1.0052 1.0055 1.0056 1.0057 1.0078 1.0071 1.0067 1.0067 1.0067 1.0068 1.0068 1.0068 1.0068 1.0184 1.0190 1.0193 1.0194 1.0195 1.0195 1.0206 1.0195 1.0196 18 -1057.66273956 1.0196 1.0196 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 0.19515 -0.19515 0.03904 0.07731 -0.03904 -0.07731 0.00687 -0.00131 -0.00687 0.00131 -0.00315 -0.00327 -0.00019 0.00111 0.00156 -0.00025 0.00315 0.00327 0.00019 -0.00111 -0.00156 0.00025 176.71668 -176.71668 6.30628 12.48896 -6.30628 -12.48896 15.34533 -2.93596 -15.34533 2.93596 -1.76792 -1.83540 -0.41959 2.47738 3.49162 -0.56125 1.76792 1.83540 0.41959 -2.47738 -3.49162 0.56125 63.05690 -63.05690 2.25024 4.45637 -2.25024 -4.45637 5.47559 -1.04762 -5.47559 1.04762 -0.63084 -0.65492 -0.14972 0.88399 1.24590 -0.20027 0.63084 0.65492 0.14972 -0.88399 -1.24590 0.20027 58.94634 -58.94634 2.10355 4.16587 -2.10355 -4.16587 5.11865 -0.97933 -5.11865 0.97933 -0.58972 -0.61222 -0.13996 0.82636 1.16468 -0.18721 0.58972 0.61222 0.13996 -0.82636 -1.16468 0.18721 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 2.464786 -2.464786 0.155029 0.266642 -0.155029 -0.266642 -0.008118 -0.010078 0.008118 0.010078 -0.006444 -0.010937 -0.003118 -0.004490 -0.001380 -0.003725 0.006444 0.010937 0.003118 0.004490 0.001380 0.003725 -1.132380 1.132380 -0.067229 -0.139633 0.067229 0.139633 0.015686 0.021714 -0.015686 -0.021714 -0.000466 0.001838 -0.001734 -0.001170 -0.002770 -0.002896 0.000466 -0.001838 0.001734 0.001170 0.002770 0.002896 -1.332406 1.332406 -0.087800 -0.127010 0.087800 0.127010 -0.007568 -0.011636 0.007568 0.011636 0.006910 0.009098 0.004852 0.005661 0.004149 0.006620 -0.006910 -0.009098 -0.004852 -0.005661 -0.004149 -0.006620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.208200 0.208200 0.097921 -0.029997 -0.097921 0.029997 -0.011595 0.005966 0.011595 -0.005966 -0.000628 -0.000325 0.000195 0.001084 0.000620 0.000051 0.000628 0.000325 -0.000195 -0.001084 -0.000620 -0.000051 0.429825 -0.429825 0.010890 0.083635 -0.010890 -0.083635 0.001098 0.002383 -0.001098 -0.002383 0.000255 -0.003309 -0.000813 0.005357 -0.004547 0.000100 -0.000255 0.003309 0.000813 -0.005357 0.004547 -0.000100 -0.025871 0.025871 0.004228 -0.011474 -0.004228 0.011474 0.001979 0.004216 -0.001979 -0.004216 0.003580 0.002949 0.001877 0.001161 -0.001341 -0.001879 -0.003580 -0.002949 -0.001877 -0.001161 0.001341 0.001879 PT12558S 2011-12-18T16:19:54.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1105 0.0109 0.9938 0.0581 0.9983 -0.0045 0.9922 -0.0573 0.1109 -1.3805 -1.1444 2.5249 -298.438 -247.398 545.835 -106.49 -88.278 194.768 -99.548 -82.523 182.071 1 P 31 0.9922 -0.0573 0.1109 0.0581 0.9983 -0.0045 -0.1105 0.0109 0.9938 -2.5249 1.1444 1.3805 -545.835 247.398 298.438 -194.768 88.278 106.49 -182.071 82.523 99.548 2 P 31 -0.3531 0.9356 -0.0067 -0.0413 -0.0084 0.9991 0.9347 0.3531 0.0416 -0.1042 -0.0883 0.1925 -4.019 -3.405 7.424 -1.434 -1.215 2.649 -1.341 -1.136 2.477 3 N 14 -0.1085 0.6339 0.7658 0.1836 0.7698 -0.6113 0.977 -0.0742 0.1999 -0.1484 -0.1377 0.286 -5.722 -5.31 11.032 -2.042 -1.895 3.936 -1.909 -1.771 3.68 4 N 14 0.9347 0.3531 0.0416 -0.0413 -0.0084 0.9991 -0.3531 0.9356 -0.0067 -0.1925 0.0883 0.1042 -7.424 3.405 4.019 -2.649 1.215 1.434 -2.477 1.136 1.341 5 N 14 0.977 -0.0742 0.1999 0.1836 0.7698 -0.6113 -0.1085 0.6339 0.7658 -0.286 0.1377 0.1484 -11.032 5.31 5.722 -3.936 1.895 2.042 -3.68 1.771 1.909 6 N 14 0.8809 0.3715 -0.2933 0.2905 0.0649 0.9547 -0.3737 0.9262 0.0507 -0.0134 -0.0071 0.0205 -7.135 -3.788 10.923 -2.546 -1.352 3.898 -2.38 -1.264 3.644 7 H 1 -0.5913 0.0036 0.8065 0.7854 -0.2242 0.5769 0.1829 0.9745 0.1297 -0.0134 -0.01 0.0234 -7.131 -5.352 12.482 -2.544 -1.91 4.454 -2.379 -1.785 4.164 8 H 1 -0.3737 0.9262 0.0507 0.2905 0.0649 0.9547 0.8809 0.3715 -0.2933 -0.0205 0.0071 0.0134 -10.923 3.788 7.135 -3.898 1.352 2.546 -3.644 1.264 2.38 9 H 1 0.1829 0.9745 0.1297 0.7854 -0.2242 0.5769 -0.5913 0.0036 0.8065 -0.0234 0.01 0.0134 -12.482 5.352 7.131 -4.454 1.91 2.544 -4.164 1.785 2.379 10 H 1 0.9894 0.1344 -0.0545 -0.1451 0.9169 -0.3718 0.0 0.3758 0.9267 -0.0065 -0.0018 0.0084 -0.878 -0.244 1.122 -0.313 -0.087 0.4 -0.293 -0.081 0.374 11 C 13 0.987 -0.0114 0.1604 0.0619 0.9475 -0.3136 -0.1484 0.3194 0.9359 -0.0115 8.0E-4 0.0106 -1.539 0.113 1.426 -0.549 0.04 0.509 -0.513 0.038 0.476 12 C 13 0.9371 -0.3082 0.1639 0.3383 0.9177 -0.2085 -0.0861 0.2509 0.9642 -0.0033 -0.0021 0.0054 -1.774 -1.114 2.888 -0.633 -0.398 1.031 -0.592 -0.372 0.963 13 H 1 0.9181 -0.0968 -0.3843 0.027 0.9827 -0.1831 0.3954 0.1578 0.9049 -0.0068 -0.0014 0.0082 -3.653 -0.724 4.377 -1.304 -0.258 1.562 -1.219 -0.242 1.46 14 H 1 0.8574 0.1184 0.5009 -0.1774 0.9815 0.0715 -0.4832 -0.1502 0.8625 -0.004 -0.003 0.0069 -2.108 -1.59 3.697 -0.752 -0.567 1.319 -0.703 -0.53 1.233 15 H 1 0.99 -0.1369 -0.0344 0.1409 0.9728 0.1838 0.0083 -0.1869 0.9824 -0.0037 -0.0032 0.007 -1.993 -1.731 3.723 -0.711 -0.618 1.329 -0.665 -0.577 1.242 16 H 1 0.0 0.3758 0.9267 -0.1451 0.9169 -0.3718 0.9894 0.1344 -0.0545 -0.0084 0.0018 0.0065 -1.122 0.244 0.878 -0.4 0.087 0.313 -0.374 0.081 0.293 17 C 13 -0.1484 0.3194 0.9359 0.0619 0.9475 -0.3136 0.987 -0.0114 0.1604 -0.0106 -8.0E-4 0.0115 -1.426 -0.113 1.539 -0.509 -0.04 0.549 -0.476 -0.038 0.513 18 C 13 -0.0861 0.2509 0.9642 0.3383 0.9177 -0.2085 0.9371 -0.3082 0.1639 -0.0054 0.0021 0.0033 -2.888 1.114 1.774 -1.031 0.398 0.633 -0.963 0.372 0.592 19 H 1 0.3954 0.1578 0.9049 0.027 0.9827 -0.1831 0.9181 -0.0968 -0.3843 -0.0082 0.0014 0.0068 -4.377 0.724 3.653 -1.562 0.258 1.304 -1.46 0.242 1.219 20 H 1 -0.4832 -0.1502 0.8625 -0.1774 0.9815 0.0715 0.8574 0.1184 0.5009 -0.0069 0.003 0.004 -3.697 1.59 2.108 -1.319 0.567 0.752 -1.233 0.53 0.703 21 H 1 (AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|Beta|Orbitals: (AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|Unable|to|determine|electronic|state:|an|orbital|has|unidentified|symmetry.|Alpha|occ.|eigenvalues|--|-79.94208|-79.94208|-15.55305|-15.55305|-15.54478|Alpha|occ.|eigenvalues|--|-15.54478|-11.25418|-11.25418|-11.25270|-11.25270|Alpha|occ.|eigenvalues|--|-7.49058|-7.49022|-5.38479|-5.38463|-5.38450|Alpha|occ.|eigenvalues|--|-5.38376|-5.38311|-5.38288|-1.24262|-1.23096|Alpha|occ.|eigenvalues|--|-1.14318|-1.13925|-0.99235|-0.97147|-0.85400|Alpha|occ.|eigenvalues|--|-0.82354|-0.81740|-0.74745|-0.67680|-0.66962|Alpha|occ.|eigenvalues|--|-0.64836|-0.63548|-0.62292|-0.61509|-0.55885|Alpha|occ.|eigenvalues|--|-0.55159|-0.53224|-0.52595|-0.51229|-0.50425|Alpha|occ.|eigenvalues|--|-0.47638|-0.45481|-0.41473|-0.38716|-0.37063|Alpha|occ.|eigenvalues|--|-0.35735|-0.28528|Alpha|virt.|eigenvalues|--|0.06402|0.07259|0.07328|0.07989|0.09032|Alpha|virt.|eigenvalues|--|0.09762|0.10049|0.10722|0.11732|0.11858|Alpha|virt.|eigenvalues|--|0.12093|0.13135|0.14333|0.14578|0.16286|Alpha|virt.|eigenvalues|--|0.16817|0.16978|0.17350|0.18279|0.18877|Alpha|virt.|eigenvalues|--|0.19460|0.20080|0.21217|0.21336|0.22629|Alpha|virt.|eigenvalues|--|0.23416|0.24519|0.25266|0.27063|0.28236|Alpha|virt.|eigenvalues|--|0.28767|0.29003|0.29845|0.30462|0.31957|Alpha|virt.|eigenvalues|--|0.32193|0.33542|0.33815|0.34747|0.35051|Alpha|virt.|eigenvalues|--|0.36322|0.36551|0.38545|0.39922|0.40299|Alpha|virt.|eigenvalues|--|0.40767|0.41023|0.43164|0.43364|0.45572|Alpha|virt.|eigenvalues|--|0.45743|0.46042|0.46753|0.47474|0.49322|Alpha|virt.|eigenvalues|--|0.50354|0.51103|0.52180|0.52458|0.53316|Alpha|virt.|eigenvalues|--|0.54285|0.56325|0.58166|0.64375|0.70609|Alpha|virt.|eigenvalues|--|0.73539|0.73680|0.73932|0.78327|0.79710|Alpha|virt.|eigenvalues|--|0.81796|0.84407|0.86717|0.89835|0.90132|Alpha|virt.|eigenvalues|--|0.90984|0.92095|0.95445|0.97509|0.97813|Alpha|virt.|eigenvalues|--|0.98210|1.00092|1.02736|1.05741|1.07412|Alpha|virt.|eigenvalues|--|1.08879|1.12830|1.15728|1.17080|1.19144|Alpha|virt.|eigenvalues|--|1.20798|1.21223|1.22478|1.23796|1.24852|Alpha|virt.|eigenvalues|--|1.25884|1.27231|1.28437|1.29638|1.30402|Alpha|virt.|eigenvalues|--|1.33138|1.35514|1.35617|1.38567|1.38594|Alpha|virt.|eigenvalues|--|1.39614|1.40077|1.40460|1.41396|1.41423|Alpha|virt.|eigenvalues|--|1.42351|1.43080|1.45720|1.48541|1.49169|Alpha|virt.|eigenvalues|--|1.49851|1.56160|1.58279|1.64484|1.65788|Alpha|virt.|eigenvalues|--|1.70031|1.73914|1.75040|1.77104|1.85231|Alpha|virt.|eigenvalues|--|1.85420|1.90615|1.94148|2.01575|2.08983|Alpha|virt.|eigenvalues|--|2.09126|2.14532|2.17630|2.20345|2.20686|Alpha|virt.|eigenvalues|--|2.33950|2.34917|2.39839|2.40886|2.41634|Alpha|virt.|eigenvalues|--|2.42117|2.44696|2.45439|2.49592|2.54116|Alpha|virt.|eigenvalues|--|2.57033|2.57232|2.63734|2.64891|2.69205|Alpha|virt.|eigenvalues|--|2.70237|2.73318|2.75426|2.82259|2.82419|Alpha|virt.|eigenvalues|--|2.83380|2.85034|2.88423|2.89307|3.03258|Alpha|virt.|eigenvalues|--|3.03877|3.06934|3.07664|3.17635|3.18541|Alpha|virt.|eigenvalues|--|3.89459|4.03641|4.45030|4.46859|4.55282|Alpha|virt.|eigenvalues|--|4.59688|4.76149|4.76677|4.96717|4.98367|Beta|occ.|eigenvalues|--|-79.94208|-79.94208|-15.55305|-15.55305|-15.54478|Beta|occ.|eigenvalues|--|-15.54478|-11.25418|-11.25418|-11.25270|-11.25270|Beta|occ.|eigenvalues|--|-7.49058|-7.49022|-5.38479|-5.38463|-5.38450|Beta|occ.|eigenvalues|--|-5.38376|-5.38311|-5.38288|-1.24262|-1.23096|Beta|occ.|eigenvalues|--|-1.14318|-1.13925|-0.99235|-0.97147|-0.85400|Beta|occ.|eigenvalues|--|-0.82354|-0.81740|-0.74745|-0.67680|-0.66962|Beta|occ.|eigenvalues|--|-0.64836|-0.63548|-0.62292|-0.61509|-0.55885|Beta|occ.|eigenvalues|--|-0.55159|-0.53224|-0.52595|-0.51229|-0.50425|Beta|occ.|eigenvalues|--|-0.47638|-0.45481|-0.41473|-0.38716|-0.37063|Beta|occ.|eigenvalues|--|-0.35735|-0.28528|Beta|virt.|eigenvalues|--|0.06402|0.07259|0.07328|0.07989|0.09032|Beta|virt.|eigenvalues|--|0.09762|0.10049|0.10722|0.11732|0.11858|Beta|virt.|eigenvalues|--|0.12093|0.13135|0.14333|0.14578|0.16286|Beta|virt.|eigenvalues|--|0.16817|0.16978|0.17350|0.18279|0.18877|Beta|virt.|eigenvalues|--|0.19460|0.20080|0.21217|0.21336|0.22629|Beta|virt.|eigenvalues|--|0.23416|0.24519|0.25266|0.27063|0.28236|Beta|virt.|eigenvalues|--|0.28767|0.29003|0.29845|0.30462|0.31957|Beta|virt.|eigenvalues|--|0.32193|0.33542|0.33815|0.34747|0.35051|Beta|virt.|eigenvalues|--|0.36322|0.36551|0.38545|0.39922|0.40299|Beta|virt.|eigenvalues|--|0.40767|0.41023|0.43164|0.43364|0.45572|Beta|virt.|eigenvalues|--|0.45743|0.46042|0.46753|0.47474|0.49322|Beta|virt.|eigenvalues|--|0.50354|0.51103|0.52180|0.52458|0.53316|Beta|virt.|eigenvalues|--|0.54285|0.56325|0.58166|0.64375|0.70609|Beta|virt.|eigenvalues|--|0.73539|0.73680|0.73932|0.78327|0.79710|Beta|virt.|eigenvalues|--|0.81796|0.84407|0.86717|0.89835|0.90132|Beta|virt.|eigenvalues|--|0.90984|0.92095|0.95445|0.97509|0.97813|Beta|virt.|eigenvalues|--|0.98210|1.00092|1.02736|1.05741|1.07412|Beta|virt.|eigenvalues|--|1.08879|1.12830|1.15728|1.17080|1.19144|Beta|virt.|eigenvalues|--|1.20798|1.21223|1.22478|1.23796|1.24852|Beta|virt.|eigenvalues|--|1.25884|1.27231|1.28437|1.29638|1.30402|Beta|virt.|eigenvalues|--|1.33138|1.35514|1.35617|1.38567|1.38594|Beta|virt.|eigenvalues|--|1.39614|1.40077|1.40460|1.41396|1.41423|Beta|virt.|eigenvalues|--|1.42351|1.43080|1.45720|1.48541|1.49169|Beta|virt.|eigenvalues|--|1.49851|1.56160|1.58279|1.64484|1.65788|Beta|virt.|eigenvalues|--|1.70031|1.73914|1.75040|1.77104|1.85231|Beta|virt.|eigenvalues|--|1.85420|1.90615|1.94148|2.01575|2.08983|Beta|virt.|eigenvalues|--|2.09126|2.14532|2.17630|2.20345|2.20686|Beta|virt.|eigenvalues|--|2.33950|2.34917|2.39839|2.40886|2.41634|Beta|virt.|eigenvalues|--|2.42117|2.44696|2.45439|2.49592|2.54116|Beta|virt.|eigenvalues|--|2.57033|2.57232|2.63734|2.64891|2.69205|Beta|virt.|eigenvalues|--|2.70237|2.73318|2.75426|2.82259|2.82419|Beta|virt.|eigenvalues|--|2.83380|2.85034|2.88423|2.89307|3.03258|Beta|virt.|eigenvalues|--|3.03877|3.06934|3.07664|3.17635|3.18541|Beta|virt.|eigenvalues|--|3.89459|4.03641|4.45030|4.46859|4.55282|Beta|virt.|eigenvalues|--|4.59688|4.76149|4.76677|4.96717|4.98367|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|P|18.872445|-3.855201|-0.557496|-0.584303|0.312198|0.220255|2|P|-3.855201|18.872445|0.312198|0.220255|-0.557496|-0.584303|3|N|-0.557496|0.312198|8.208353|-0.152989|-0.022280|0.055949|4|N|-0.584303|0.220255|-0.152989|8.264661|0.055949|-0.029252|5|N|0.312198|-0.557496|-0.022280|0.055949|8.208353|-0.152989|6|N|0.220255|-0.584303|0.055949|-0.029252|-0.152989|8.264661|7|H|0.047271|-0.023331|0.271687|0.004880|-0.000005|-0.001881|8|H|0.060070|-0.024254|0.005702|0.266088|-0.003292|0.000039|9|H|-0.023331|0.047271|-0.000005|-0.001881|0.271687|0.004880|10|H|-0.024254|0.060070|-0.003292|0.000039|0.005702|0.266088|11|C|-0.071165|0.030404|-0.122137|0.067406|-0.013831|-0.022465|12|C|-0.270898|-0.028089|0.063505|-0.035774|0.022481|0.039089|13|H|0.027288|-0.006299|-0.045605|0.006471|0.000086|-0.000123|14|H|0.001311|0.003010|-0.022532|-0.001336|-0.001098|0.000627|15|H|0.075516|-0.033886|-0.007033|-0.110417|0.000115|0.000211|16|H|-0.070463|0.041802|0.019536|-0.024173|-0.000804|-0.000191|17|C|0.030404|-0.071165|-0.013831|-0.022465|-0.122137|0.067406|18|C|-0.028089|-0.270898|0.022481|0.039089|0.063505|-0.035774|19|H|-0.006299|0.027288|0.000086|-0.000123|-0.045605|0.006471|20|H|0.003010|0.001311|-0.001098|0.000627|-0.022532|-0.001336|21|H|-0.033886|0.075516|0.000115|0.000211|-0.007033|-0.110417|22|H|0.041802|-0.070463|-0.000804|-0.000191|0.019536|-0.024173|7|8|9|10|11|12|1|P|0.047271|0.060070|-0.023331|-0.024254|-0.071165|-0.270898|2|P|-0.023331|-0.024254|0.047271|0.060070|0.030404|-0.028089|3|N|0.271687|0.005702|-0.000005|-0.003292|-0.122137|0.063505|4|N|0.004880|0.266088|-0.001881|0.000039|0.067406|-0.035774|5|N|-0.000005|-0.003292|0.271687|0.005702|-0.013831|0.022481|6|N|-0.001881|0.000039|0.004880|0.266088|-0.022465|0.039089|7|H|0.305744|0.000009|0.000000|0.000009|-0.023740|-0.021977|8|H|0.000009|0.310247|0.000009|0.000000|0.015407|-0.057256|9|H|0.000000|0.000009|0.305744|0.000009|0.000815|-0.000834|10|H|0.000009|0.000000|0.000009|0.310247|-0.001105|-0.000802|11|C|-0.023740|0.015407|0.000815|-0.001105|5.757101|-0.081904|12|C|-0.021977|-0.057256|-0.000834|-0.000802|-0.081904|5.889848|13|H|-0.003769|-0.000079|0.000000|0.000000|0.406411|-0.046828|14|H|0.001810|-0.000041|0.000002|0.000004|0.409395|-0.058959|15|H|0.000310|0.000716|0.000000|0.000000|-0.038940|0.434013|16|H|-0.000148|-0.002126|0.000001|0.000000|-0.056237|0.423949|17|C|0.000815|-0.001105|-0.023740|0.015407|-0.013241|0.010414|18|C|-0.000834|-0.000802|-0.021977|-0.057256|0.010414|-0.007555|19|H|0.000000|0.000000|-0.003769|-0.000079|0.000128|-0.000009|20|H|0.000002|0.000004|0.001810|-0.000041|-0.000140|0.000058|21|H|0.000000|0.000000|0.000310|0.000716|-0.000100|0.000146|22|H|0.000001|0.000000|-0.000148|-0.002126|0.000067|-0.000093|13|14|15|16|17|18|1|P|0.027288|0.001311|0.075516|-0.070463|0.030404|-0.028089|2|P|-0.006299|0.003010|-0.033886|0.041802|-0.071165|-0.270898|3|N|-0.045605|-0.022532|-0.007033|0.019536|-0.013831|0.022481|4|N|0.006471|-0.001336|-0.110417|-0.024173|-0.022465|0.039089|5|N|0.000086|-0.001098|0.000115|-0.000804|-0.122137|0.063505|6|N|-0.000123|0.000627|0.000211|-0.000191|0.067406|-0.035774|7|H|-0.003769|0.001810|0.000310|-0.000148|0.000815|-0.000834|8|H|-0.000079|-0.000041|0.000716|-0.002126|-0.001105|-0.000802|9|H|0.000000|0.000002|0.000000|0.000001|-0.023740|-0.021977|10|H|0.000000|0.000004|0.000000|0.000000|0.015407|-0.057256|11|C|0.406411|0.409395|-0.038940|-0.056237|-0.013241|0.010414|12|C|-0.046828|-0.058959|0.434013|0.423949|0.010414|-0.007555|13|H|0.490651|-0.023995|-0.003676|0.001138|0.000128|-0.000009|14|H|-0.023995|0.469363|0.002983|-0.002037|-0.000140|0.000058|15|H|-0.003676|0.002983|0.545259|-0.042257|-0.000100|0.000146|16|H|0.001138|-0.002037|-0.042257|0.518135|0.000067|-0.000093|17|C|0.000128|-0.000140|-0.000100|0.000067|5.757101|-0.081904|18|C|-0.000009|0.000058|0.000146|-0.000093|-0.081904|5.889848|19|H|0.000000|0.000000|0.000000|0.000000|0.406411|-0.046828|20|H|0.000000|0.000000|0.000000|0.000000|0.409395|-0.058959|21|H|0.000000|0.000000|0.000000|0.000000|-0.038940|0.434013|22|H|0.000000|0.000000|0.000000|0.000000|-0.056237|0.423949|19|20|21|22|1|P|-0.006299|0.003010|-0.033886|0.041802|2|P|0.027288|0.001311|0.075516|-0.070463|3|N|0.000086|-0.001098|0.000115|-0.000804|4|N|-0.000123|0.000627|0.000211|-0.000191|5|N|-0.045605|-0.022532|-0.007033|0.019536|6|N|0.006471|-0.001336|-0.110417|-0.024173|7|H|0.000000|0.000002|0.000000|0.000001|8|H|0.000000|0.000004|0.000000|0.000000|9|H|-0.003769|0.001810|0.000310|-0.000148|10|H|-0.000079|-0.000041|0.000716|-0.002126|11|C|0.000128|-0.000140|-0.000100|0.000067|12|C|-0.000009|0.000058|0.000146|-0.000093|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|0.406411|0.409395|-0.038940|-0.056237|18|C|-0.046828|-0.058959|0.434013|0.423949|19|H|0.490651|-0.023995|-0.003676|0.001138|20|H|-0.023995|0.469363|0.002983|-0.002037|21|H|-0.003676|0.002983|0.545259|-0.042257|22|H|0.001138|-0.002037|-0.042257|0.518135|Mulliken|atomic|charges:|1|1|P|0.833814|2|P|0.833814|3|N|-1.010510|4|N|-0.962772|5|N|-1.010510|6|N|-0.962772|7|H|0.443146|8|H|0.430663|9|H|0.443146|10|H|0.430663|11|C|-0.252542|12|C|-0.272525|13|H|0.198210|14|H|0.221575|15|H|0.177040|16|H|0.193901|17|C|-0.252542|18|C|-0.272525|19|H|0.198210|20|H|0.221575|21|H|0.177040|22|H|0.193901|Sum|of|Mulliken|charges=|0.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.833814|2|P|0.833814|3|N|-0.567364|4|N|-0.532109|5|N|-0.567364|6|N|-0.532109|7|H|0.000000|8|H|0.000000|9|H|0.000000|10|H|0.000000|11|C|0.167243|12|C|0.098416|13|H|0.000000|14|H|0.000000|15|H|0.000000|16|H|0.000000|17|C|0.167243|18|C|0.098416|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|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|2|P|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|3|N|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|4|N|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|5|N|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|6|N|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|7|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|8|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|9|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|10|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|11|C|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|12|C|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|13|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|14|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|15|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|16|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|17|C|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|18|C|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|19|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|20|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|21|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|22|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|7|8|9|10|11|12|1|P|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|2|P|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|3|N|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|4|N|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|5|N|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|6|N|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|7|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|8|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|9|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|10|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|11|C|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|12|C|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|13|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|14|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|15|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|16|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|17|C|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|18|C|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|19|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|20|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|21|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|22|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|13|14|15|16|17|18|1|P|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|2|P|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|3|N|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|4|N|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|5|N|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|6|N|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|7|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|8|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|9|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|10|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|11|C|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|12|C|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|13|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|14|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|15|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|16|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|17|C|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|18|C|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|19|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|20|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|21|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|22|H|0.000000|0.000000|0.000000|0.000000|0.000000|0.000000|19|20|21|22|1|P|0.000000|0.000000|0.000000|0.000000|2|P|0.000000|0.000000|0.000000|0.000000|3|N|0.000000|0.000000|0.000000|0.000000|4|N|0.000000|0.000000|0.000000|0.000000|5|N|0.000000|0.000000|0.000000|0.000000|6|N|0.000000|0.000000|0.000000|0.000000|7|H|0.000000|0.000000|0.000000|0.000000|8|H|0.000000|0.000000|0.000000|0.000000|9|H|0.000000|0.000000|0.000000|0.000000|10|H|0.000000|0.000000|0.000000|0.000000|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|0.000000|0.000000|0.000000|0.000000|18|C|0.000000|0.000000|0.000000|0.000000|19|H|0.000000|0.000000|0.000000|0.000000|20|H|0.000000|0.000000|0.000000|0.000000|21|H|0.000000|0.000000|0.000000|0.000000|22|H|0.000000|0.000000|0.000000|0.000000|Mulliken|atomic|spin|densities:|1|1|P|0.000000|2|P|0.000000|3|N|0.000000|4|N|0.000000|5|N|0.000000|6|N|0.000000|7|H|0.000000|8|H|0.000000|9|H|0.000000|10|H|0.000000|11|C|0.000000|12|C|0.000000|13|H|0.000000|14|H|0.000000|15|H|0.000000|16|H|0.000000|17|C|0.000000|18|C|0.000000|19|H|0.000000|20|H|0.000000|21|H|0.000000|22|H|0.000000|Sum|of|Mulliken|spin|densities=|0.00000|APT|atomic|charges:|1|1|P|0.696752|2|P|0.696746|3|N|-0.718950|4|N|-0.771266|5|N|-0.718950|6|N|-0.771259|7|H|0.156792|8|H|0.164205|9|H|0.156792|10|H|0.164203|11|C|0.339849|12|C|0.384451|13|H|-0.046803|14|H|-0.031213|15|H|-0.103508|16|H|-0.070308|17|C|0.339854|18|C|0.384450|19|H|-0.046805|20|H|-0.031213|21|H|-0.103511|22|H|-0.070308|Sum|of|APT|charges=|0.00000|APT|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.696752|2|P|0.696746|3|N|-0.562158|4|N|-0.607061|5|N|-0.562158|6|N|-0.607056|7|H|0.000000|8|H|0.000000|9|H|0.000000|10|H|0.000000|11|C|0.261833|12|C|0.210635|13|H|0.000000|14|H|0.000000|15|H|0.000000|16|H|0.000000|17|C|0.261836|18|C|0.210632|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>=|1949.5498|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=|-67.1099|YY=|-76.4685|ZZ=|-69.4766|XY=|0.2204|XZ=|-9.7585|YZ=|1.6466|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|3.9084|YY=|-5.4502|ZZ=|1.5418|XY=|0.2204|XZ=|-9.7585|YZ=|1.6466|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=|-810.1715|YYYY=|-455.4435|ZZZZ=|-1282.3337|XXXY=|-34.2647|XXXZ=|345.8675|YYYX=|-9.8412|YYYZ=|0.4795|ZZZX=|351.7669|ZZZY=|14.0864|XXYY=|-161.5159|XXZZ=|-351.2822|YYZZ=|-300.8306|XXYZ=|11.4685|YYXZ=|112.5298|ZZXY=|-17.4621|N-N=|8.012642786088D+02|E-N=-4.106722152970D+03|KE=|1.057103128582D+03 (?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)|(?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)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?A)|(?A)|(?E)|(?E)|(?E)|(?E)|(?F)|(?F)|(?F)|(?F)|(?A)|(?A)|(?A)|(?A)|(?G)|(?G)|(?G)|(?G)|(?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)|(?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)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?A)|(?A)|(?E)|(?E)|(?E)|(?E)|(?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|--|-79.95172|-79.94542|-15.55316|-15.55094|-15.54812|Alpha|occ.|eigenvalues|--|-15.54801|-11.25420|-11.25407|-11.25349|-11.25330|Alpha|occ.|eigenvalues|--|-7.49520|-7.48760|-5.39797|-5.38699|-5.38485|Alpha|occ.|eigenvalues|--|-5.38329|-5.38280|-5.36861|-1.24014|-1.23062|Alpha|occ.|eigenvalues|--|-1.14417|-1.13430|-0.98090|-0.97431|-0.82310|Alpha|occ.|eigenvalues|--|-0.82095|-0.78808|-0.76161|-0.67804|-0.66261|Alpha|occ.|eigenvalues|--|-0.65143|-0.64467|-0.60814|-0.60121|-0.54504|Alpha|occ.|eigenvalues|--|-0.53698|-0.53307|-0.52638|-0.51535|-0.51094|Alpha|occ.|eigenvalues|--|-0.46609|-0.42378|-0.41572|-0.38826|-0.38181|Alpha|occ.|eigenvalues|--|-0.35176|-0.25587|Alpha|virt.|eigenvalues|--|0.07073|0.07359|0.07435|0.07833|0.08994|Alpha|virt.|eigenvalues|--|0.09122|0.09813|0.10357|0.10620|0.11419|Alpha|virt.|eigenvalues|--|0.11575|0.12340|0.13286|0.14385|0.14829|Alpha|virt.|eigenvalues|--|0.15344|0.16013|0.16653|0.16942|0.17426|Alpha|virt.|eigenvalues|--|0.18817|0.19568|0.20747|0.21152|0.21553|Alpha|virt.|eigenvalues|--|0.22192|0.22786|0.23682|0.25561|0.26308|Alpha|virt.|eigenvalues|--|0.27054|0.28450|0.29320|0.29650|0.30083|Alpha|virt.|eigenvalues|--|0.30840|0.31982|0.32636|0.33896|0.34586|Alpha|virt.|eigenvalues|--|0.35488|0.35844|0.36047|0.37583|0.38018|Alpha|virt.|eigenvalues|--|0.39185|0.39722|0.41419|0.41617|0.43772|Alpha|virt.|eigenvalues|--|0.44865|0.45646|0.45804|0.47093|0.47373|Alpha|virt.|eigenvalues|--|0.48404|0.48917|0.49241|0.49775|0.50864|Alpha|virt.|eigenvalues|--|0.51211|0.54578|0.55209|0.63409|0.68677|Alpha|virt.|eigenvalues|--|0.71191|0.72016|0.72836|0.74109|0.74393|Alpha|virt.|eigenvalues|--|0.82021|0.83786|0.84851|0.87060|0.88115|Alpha|virt.|eigenvalues|--|0.88446|0.89801|0.91955|0.93581|0.95585|Alpha|virt.|eigenvalues|--|0.96831|0.97810|0.98484|0.98716|1.01179|Alpha|virt.|eigenvalues|--|1.03314|1.04153|1.14874|1.14934|1.16388|Alpha|virt.|eigenvalues|--|1.16991|1.19488|1.20701|1.21537|1.23972|Alpha|virt.|eigenvalues|--|1.24550|1.24860|1.25080|1.26982|1.27859|Alpha|virt.|eigenvalues|--|1.30603|1.33137|1.34145|1.34549|1.35731|Alpha|virt.|eigenvalues|--|1.35922|1.36946|1.37871|1.38568|1.39393|Alpha|virt.|eigenvalues|--|1.39466|1.41078|1.42013|1.46328|1.46910|Alpha|virt.|eigenvalues|--|1.47259|1.49913|1.52288|1.53648|1.62486|Alpha|virt.|eigenvalues|--|1.64673|1.68133|1.69036|1.77462|1.80663|Alpha|virt.|eigenvalues|--|1.83410|1.83892|1.94281|1.94670|2.05358|Alpha|virt.|eigenvalues|--|2.06611|2.12488|2.12986|2.20813|2.21041|Alpha|virt.|eigenvalues|--|2.33096|2.33678|2.35691|2.36603|2.41281|Alpha|virt.|eigenvalues|--|2.41778|2.42310|2.42631|2.51816|2.53030|Alpha|virt.|eigenvalues|--|2.54940|2.55458|2.66091|2.66587|2.68320|Alpha|virt.|eigenvalues|--|2.68853|2.70365|2.70999|2.80680|2.80954|Alpha|virt.|eigenvalues|--|2.85834|2.86306|2.86918|2.87159|3.03161|Alpha|virt.|eigenvalues|--|3.03422|3.06847|3.07368|3.16081|3.16332|Alpha|virt.|eigenvalues|--|3.94662|3.96611|4.40649|4.42216|4.43785|Alpha|virt.|eigenvalues|--|4.46413|4.73971|4.74880|4.95155|4.95344|Beta|occ.|eigenvalues|--|-79.95172|-79.94542|-15.55316|-15.55094|-15.54812|Beta|occ.|eigenvalues|--|-15.54801|-11.25420|-11.25407|-11.25349|-11.25330|Beta|occ.|eigenvalues|--|-7.49520|-7.48760|-5.39797|-5.38699|-5.38485|Beta|occ.|eigenvalues|--|-5.38329|-5.38280|-5.36861|-1.24014|-1.23062|Beta|occ.|eigenvalues|--|-1.14417|-1.13430|-0.98090|-0.97431|-0.82310|Beta|occ.|eigenvalues|--|-0.82095|-0.78808|-0.76161|-0.67804|-0.66261|Beta|occ.|eigenvalues|--|-0.65143|-0.64467|-0.60814|-0.60121|-0.54504|Beta|occ.|eigenvalues|--|-0.53698|-0.53307|-0.52638|-0.51535|-0.51094|Beta|occ.|eigenvalues|--|-0.46609|-0.42378|-0.41572|-0.38826|-0.38181|Beta|occ.|eigenvalues|--|-0.35176|-0.25587|Beta|virt.|eigenvalues|--|0.07073|0.07359|0.07435|0.07833|0.08994|Beta|virt.|eigenvalues|--|0.09122|0.09813|0.10357|0.10620|0.11419|Beta|virt.|eigenvalues|--|0.11575|0.12340|0.13286|0.14385|0.14829|Beta|virt.|eigenvalues|--|0.15344|0.16013|0.16653|0.16942|0.17426|Beta|virt.|eigenvalues|--|0.18817|0.19568|0.20747|0.21152|0.21553|Beta|virt.|eigenvalues|--|0.22192|0.22786|0.23682|0.25561|0.26308|Beta|virt.|eigenvalues|--|0.27054|0.28450|0.29320|0.29650|0.30083|Beta|virt.|eigenvalues|--|0.30840|0.31982|0.32636|0.33896|0.34586|Beta|virt.|eigenvalues|--|0.35488|0.35844|0.36047|0.37583|0.38018|Beta|virt.|eigenvalues|--|0.39185|0.39722|0.41419|0.41617|0.43772|Beta|virt.|eigenvalues|--|0.44865|0.45646|0.45804|0.47093|0.47373|Beta|virt.|eigenvalues|--|0.48404|0.48917|0.49241|0.49775|0.50864|Beta|virt.|eigenvalues|--|0.51211|0.54578|0.55209|0.63409|0.68677|Beta|virt.|eigenvalues|--|0.71191|0.72016|0.72836|0.74109|0.74393|Beta|virt.|eigenvalues|--|0.82021|0.83786|0.84851|0.87060|0.88115|Beta|virt.|eigenvalues|--|0.88446|0.89801|0.91955|0.93581|0.95585|Beta|virt.|eigenvalues|--|0.96831|0.97810|0.98484|0.98716|1.01179|Beta|virt.|eigenvalues|--|1.03314|1.04153|1.14874|1.14934|1.16388|Beta|virt.|eigenvalues|--|1.16991|1.19488|1.20701|1.21537|1.23972|Beta|virt.|eigenvalues|--|1.24550|1.24860|1.25080|1.26982|1.27859|Beta|virt.|eigenvalues|--|1.30603|1.33137|1.34145|1.34549|1.35731|Beta|virt.|eigenvalues|--|1.35922|1.36946|1.37871|1.38568|1.39393|Beta|virt.|eigenvalues|--|1.39466|1.41078|1.42013|1.46328|1.46910|Beta|virt.|eigenvalues|--|1.47259|1.49913|1.52288|1.53648|1.62486|Beta|virt.|eigenvalues|--|1.64673|1.68133|1.69036|1.77462|1.80663|Beta|virt.|eigenvalues|--|1.83410|1.83892|1.94281|1.94670|2.05358|Beta|virt.|eigenvalues|--|2.06611|2.12488|2.12986|2.20813|2.21041|Beta|virt.|eigenvalues|--|2.33096|2.33678|2.35691|2.36603|2.41281|Beta|virt.|eigenvalues|--|2.41778|2.42310|2.42631|2.51816|2.53030|Beta|virt.|eigenvalues|--|2.54940|2.55458|2.66091|2.66587|2.68320|Beta|virt.|eigenvalues|--|2.68853|2.70365|2.70999|2.80680|2.80954|Beta|virt.|eigenvalues|--|2.85834|2.86306|2.86918|2.87159|3.03161|Beta|virt.|eigenvalues|--|3.03422|3.06847|3.07368|3.16081|3.16332|Beta|virt.|eigenvalues|--|3.94662|3.96611|4.40649|4.42216|4.43785|Beta|virt.|eigenvalues|--|4.46413|4.73971|4.74880|4.95155|4.95344|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|P|15.327521|-0.108761|-0.298454|-0.298723|0.017592|-0.002656|2|P|-0.108761|15.327521|0.017592|-0.002656|-0.298454|-0.298723|3|N|-0.298454|0.017592|8.067128|-0.091227|-0.001430|0.003078|4|N|-0.298723|-0.002656|-0.091227|8.027896|0.003078|0.000537|5|N|0.017592|-0.298454|-0.001430|0.003078|8.067128|-0.091227|6|N|-0.002656|-0.298723|0.003078|0.000537|-0.091227|8.027896|7|H|0.006370|-0.001823|0.281726|0.002682|0.000012|0.000033|8|H|0.007706|-0.001997|0.006137|0.286684|0.000124|0.000006|9|H|-0.001823|0.006370|0.000012|0.000033|0.281726|0.002682|10|H|-0.001997|0.007706|0.000124|0.000006|0.006137|0.286684|11|C|-0.021250|-0.009663|-0.127885|0.035344|-0.001822|0.001496|12|C|-0.157944|0.005216|0.042649|0.008122|0.002066|0.001309|13|H|0.009595|-0.000470|-0.056718|0.010016|0.000003|0.000010|14|H|-0.000116|0.002285|-0.022761|-0.009012|-0.000088|-0.000107|15|H|0.025151|-0.000905|-0.005559|-0.106409|0.000011|0.000005|16|H|-0.014064|0.001786|0.018076|-0.035388|-0.000048|-0.000013|17|C|-0.009663|-0.021250|-0.001822|0.001496|-0.127885|0.035344|18|C|0.005216|-0.157944|0.002066|0.001309|0.042649|0.008122|19|H|-0.000470|0.009595|0.000003|0.000010|-0.056718|0.010016|20|H|0.002285|-0.000116|-0.000088|-0.000107|-0.022761|-0.009012|21|H|-0.000905|0.025151|0.000011|0.000005|-0.005559|-0.106409|22|H|0.001786|-0.014064|-0.000048|-0.000013|0.018076|-0.035388|7|8|9|10|11|12|1|P|0.006370|0.007706|-0.001823|-0.001997|-0.021250|-0.157944|2|P|-0.001823|-0.001997|0.006370|0.007706|-0.009663|0.005216|3|N|0.281726|0.006137|0.000012|0.000124|-0.127885|0.042649|4|N|0.002682|0.286684|0.000033|0.000006|0.035344|0.008122|5|N|0.000012|0.000124|0.281726|0.006137|-0.001822|0.002066|6|N|0.000033|0.000006|0.002682|0.286684|0.001496|0.001309|7|H|0.311264|-0.000051|0.000000|0.000000|-0.003233|-0.017559|8|H|-0.000051|0.295313|0.000000|0.000000|0.014911|-0.036570|9|H|0.000000|0.000000|0.311264|-0.000051|0.000025|0.000013|10|H|0.000000|0.000000|-0.000051|0.295313|0.000015|0.000001|11|C|-0.003233|0.014911|0.000025|0.000015|5.680340|-0.002639|12|C|-0.017559|-0.036570|0.000013|0.000001|-0.002639|5.558580|13|H|-0.003433|-0.000043|0.000000|0.000000|0.433763|-0.055361|14|H|0.001223|-0.000110|0.000000|0.000000|0.384804|-0.029589|15|H|0.000350|0.000710|0.000000|0.000000|-0.045892|0.442814|16|H|-0.000152|-0.002848|0.000000|0.000000|-0.069712|0.441456|17|C|0.000025|0.000015|-0.003233|0.014911|-0.000384|0.000722|18|C|0.000013|0.000001|-0.017559|-0.036570|0.000722|-0.001544|19|H|0.000000|0.000000|-0.003433|-0.000043|0.000012|0.000005|20|H|0.000000|0.000000|0.001223|-0.000110|-0.000110|-0.000008|21|H|0.000000|0.000000|0.000350|0.000710|0.000011|0.000006|22|H|0.000000|0.000000|-0.000152|-0.002848|-0.000026|-0.000005|13|14|15|16|17|18|1|P|0.009595|-0.000116|0.025151|-0.014064|-0.009663|0.005216|2|P|-0.000470|0.002285|-0.000905|0.001786|-0.021250|-0.157944|3|N|-0.056718|-0.022761|-0.005559|0.018076|-0.001822|0.002066|4|N|0.010016|-0.009012|-0.106409|-0.035388|0.001496|0.001309|5|N|0.000003|-0.000088|0.000011|-0.000048|-0.127885|0.042649|6|N|0.000010|-0.000107|0.000005|-0.000013|0.035344|0.008122|7|H|-0.003433|0.001223|0.000350|-0.000152|0.000025|0.000013|8|H|-0.000043|-0.000110|0.000710|-0.002848|0.000015|0.000001|9|H|0.000000|0.000000|0.000000|0.000000|-0.003233|-0.017559|10|H|0.000000|0.000000|0.000000|0.000000|0.014911|-0.036570|11|C|0.433763|0.384804|-0.045892|-0.069712|-0.000384|0.000722|12|C|-0.055361|-0.029589|0.442814|0.441456|0.000722|-0.001544|13|H|0.501125|-0.028218|-0.002249|0.000227|0.000012|0.000005|14|H|-0.028218|0.490851|0.003016|-0.001907|-0.000110|-0.000008|15|H|-0.002249|0.003016|0.553565|-0.041422|0.000011|0.000006|16|H|0.000227|-0.001907|-0.041422|0.511723|-0.000026|-0.000005|17|C|0.000012|-0.000110|0.000011|-0.000026|5.680340|-0.002639|18|C|0.000005|-0.000008|0.000006|-0.000005|-0.002639|5.558580|19|H|0.000000|0.000000|0.000000|0.000000|0.433763|-0.055361|20|H|0.000000|0.000000|0.000000|0.000000|0.384804|-0.029589|21|H|0.000000|0.000000|0.000000|0.000000|-0.045892|0.442814|22|H|0.000000|0.000000|0.000000|0.000000|-0.069712|0.441456|19|20|21|22|1|P|-0.000470|0.002285|-0.000905|0.001786|2|P|0.009595|-0.000116|0.025151|-0.014064|3|N|0.000003|-0.000088|0.000011|-0.000048|4|N|0.000010|-0.000107|0.000005|-0.000013|5|N|-0.056718|-0.022761|-0.005559|0.018076|6|N|0.010016|-0.009012|-0.106409|-0.035388|7|H|0.000000|0.000000|0.000000|0.000000|8|H|0.000000|0.000000|0.000000|0.000000|9|H|-0.003433|0.001223|0.000350|-0.000152|10|H|-0.000043|-0.000110|0.000710|-0.002848|11|C|0.000012|-0.000110|0.000011|-0.000026|12|C|0.000005|-0.000008|0.000006|-0.000005|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|0.433763|0.384804|-0.045892|-0.069712|18|C|-0.055361|-0.029589|0.442814|0.441456|19|H|0.501125|-0.028218|-0.002249|0.000227|20|H|-0.028218|0.490851|0.003016|-0.001907|21|H|-0.002249|0.003016|0.553565|-0.041422|22|H|0.000227|-0.001907|-0.041422|0.511723|Mulliken|atomic|charges:|1|1|P|0.513604|2|P|0.513604|3|N|-0.832612|4|N|-0.833683|5|N|-0.832612|6|N|-0.833683|7|H|0.422552|8|H|0.430012|9|H|0.422552|10|H|0.430012|11|C|-0.268827|12|C|-0.201740|13|H|0.191734|14|H|0.209847|15|H|0.176796|16|H|0.192317|17|C|-0.268827|18|C|-0.201740|19|H|0.191734|20|H|0.209847|21|H|0.176796|22|H|0.192317|Sum|of|Mulliken|charges=|0.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.513604|2|P|0.513604|3|N|-0.410060|4|N|-0.403671|5|N|-0.410060|6|N|-0.403671|7|H|0.000000|8|H|0.000000|9|H|0.000000|10|H|0.000000|11|C|0.132753|12|C|0.167374|13|H|0.000000|14|H|0.000000|15|H|0.000000|16|H|0.000000|17|C|0.132753|18|C|0.167374|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|2.142567|0.000000|-0.452122|-0.504104|-0.003917|-0.004760|2|P|0.000000|-2.142567|0.003917|0.004760|0.452122|0.504104|3|N|-0.452122|0.003917|0.212400|0.107078|0.000000|-0.000204|4|N|-0.504104|0.004760|0.107078|0.305358|0.000204|0.000000|5|N|-0.003917|0.452122|0.000000|0.000204|-0.212400|-0.107078|6|N|-0.004760|0.504104|-0.000204|0.000000|-0.107078|-0.305358|7|H|-0.009897|0.000325|0.015736|0.000091|-0.000001|-0.000021|8|H|0.000953|0.000097|0.000411|-0.000204|0.000001|0.000008|9|H|-0.000325|0.009897|0.000001|0.000021|-0.015736|-0.000091|10|H|-0.000097|-0.000953|-0.000001|-0.000008|-0.000411|0.000204|11|C|-0.024518|-0.005871|0.049794|-0.000388|0.001573|0.000993|12|C|-0.041276|0.021209|-0.021196|0.044043|-0.002730|-0.002351|13|H|-0.003192|0.000012|0.000965|0.000555|0.000000|0.000002|14|H|0.008248|-0.000103|-0.003570|-0.003267|-0.000031|-0.000035|15|H|0.012559|0.000064|-0.007073|-0.003027|0.000000|0.000001|16|H|-0.002049|-0.000264|0.000922|-0.002172|0.000007|0.000002|17|C|0.005871|0.024518|-0.001573|-0.000993|-0.049794|0.000388|18|C|-0.021209|0.041276|0.002730|0.002351|0.021196|-0.044043|19|H|-0.000012|0.003192|0.000000|-0.000002|-0.000965|-0.000555|20|H|0.000103|-0.008248|0.000031|0.000035|0.003570|0.003267|21|H|-0.000064|-0.012559|0.000000|-0.000001|0.007073|0.003027|22|H|0.000264|0.002049|-0.000007|-0.000002|-0.000922|0.002172|7|8|9|10|11|12|1|P|-0.009897|0.000953|-0.000325|-0.000097|-0.024518|-0.041276|2|P|0.000325|0.000097|0.009897|-0.000953|-0.005871|0.021209|3|N|0.015736|0.000411|0.000001|-0.000001|0.049794|-0.021196|4|N|0.000091|-0.000204|0.000021|-0.000008|-0.000388|0.044043|5|N|-0.000001|0.000001|-0.015736|-0.000411|0.001573|-0.002730|6|N|-0.000021|0.000008|-0.000091|0.000204|0.000993|-0.002351|7|H|0.009714|0.000004|0.000000|0.000000|-0.009422|0.001232|8|H|0.000004|-0.003246|0.000000|0.000000|-0.000201|-0.002195|9|H|0.000000|0.000000|-0.009714|-0.000004|0.000005|0.000021|10|H|0.000000|0.000000|-0.000004|0.003246|0.000004|0.000016|11|C|-0.009422|-0.000201|0.000005|0.000004|-0.039845|0.015545|12|C|0.001232|-0.002195|0.000021|0.000016|0.015545|-0.009901|13|H|-0.000502|-0.000008|0.000000|0.000000|-0.000606|0.003763|14|H|0.000500|0.000029|0.000000|0.000000|0.001971|-0.005242|15|H|-0.000246|-0.000846|0.000000|0.000000|-0.007604|0.004077|16|H|0.000026|0.000549|0.000000|0.000000|0.008234|-0.003785|17|C|-0.000005|-0.000004|0.009422|0.000201|0.000000|-0.000743|18|C|-0.000021|-0.000016|-0.001232|0.002195|0.000743|0.000000|19|H|0.000000|0.000000|0.000502|0.000008|0.000001|-0.000003|20|H|0.000000|0.000000|-0.000500|-0.000029|0.000007|0.000021|21|H|0.000000|0.000000|0.000246|0.000846|-0.000004|0.000000|22|H|0.000000|0.000000|-0.000026|-0.000549|0.000004|-0.000004|13|14|15|16|17|18|1|P|-0.003192|0.008248|0.012559|-0.002049|0.005871|-0.021209|2|P|0.000012|-0.000103|0.000064|-0.000264|0.024518|0.041276|3|N|0.000965|-0.003570|-0.007073|0.000922|-0.001573|0.002730|4|N|0.000555|-0.003267|-0.003027|-0.002172|-0.000993|0.002351|5|N|0.000000|-0.000031|0.000000|0.000007|-0.049794|0.021196|6|N|0.000002|-0.000035|0.000001|0.000002|0.000388|-0.044043|7|H|-0.000502|0.000500|-0.000246|0.000026|-0.000005|-0.000021|8|H|-0.000008|0.000029|-0.000846|0.000549|-0.000004|-0.000016|9|H|0.000000|0.000000|0.000000|0.000000|0.009422|-0.001232|10|H|0.000000|0.000000|0.000000|0.000000|0.000201|0.002195|11|C|-0.000606|0.001971|-0.007604|0.008234|0.000000|0.000743|12|C|0.003763|-0.005242|0.004077|-0.003785|-0.000743|0.000000|13|H|-0.000790|-0.000597|0.000089|-0.000039|-0.000001|0.000003|14|H|-0.000597|0.005197|-0.000169|0.000202|-0.000007|-0.000021|15|H|0.000089|-0.000169|0.009373|-0.000835|0.000004|0.000000|16|H|-0.000039|0.000202|-0.000835|-0.001498|-0.000004|0.000004|17|C|-0.000001|-0.000007|0.000004|-0.000004|0.039845|-0.015545|18|C|0.000003|-0.000021|0.000000|0.000004|-0.015545|0.009901|19|H|0.000000|0.000000|0.000000|0.000000|0.000606|-0.003763|20|H|0.000000|0.000000|0.000000|0.000000|-0.001971|0.005242|21|H|0.000000|0.000000|0.000000|0.000000|0.007604|-0.004077|22|H|0.000000|0.000000|0.000000|0.000000|-0.008234|0.003785|19|20|21|22|1|P|-0.000012|0.000103|-0.000064|0.000264|2|P|0.003192|-0.008248|-0.012559|0.002049|3|N|0.000000|0.000031|0.000000|-0.000007|4|N|-0.000002|0.000035|-0.000001|-0.000002|5|N|-0.000965|0.003570|0.007073|-0.000922|6|N|-0.000555|0.003267|0.003027|0.002172|7|H|0.000000|0.000000|0.000000|0.000000|8|H|0.000000|0.000000|0.000000|0.000000|9|H|0.000502|-0.000500|0.000246|-0.000026|10|H|0.000008|-0.000029|0.000846|-0.000549|11|C|0.000001|0.000007|-0.000004|0.000004|12|C|-0.000003|0.000021|0.000000|-0.000004|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|0.000606|-0.001971|0.007604|-0.008234|18|C|-0.003763|0.005242|-0.004077|0.003785|19|H|0.000790|0.000597|-0.000089|0.000039|20|H|0.000597|-0.005197|0.000169|-0.000202|21|H|-0.000089|0.000169|-0.009373|0.000835|22|H|0.000039|-0.000202|0.000835|0.001498|Mulliken|atomic|spin|densities:|1|1|P|1.103023|2|P|-1.103023|3|N|-0.091758|4|N|-0.049673|5|N|0.091758|6|N|0.049673|7|H|0.007513|8|H|-0.004669|9|H|-0.007513|10|H|0.004669|11|C|-0.009585|12|C|0.000502|13|H|-0.000346|14|H|0.003105|15|H|0.006366|16|H|-0.000702|17|C|0.009585|18|C|-0.000502|19|H|0.000346|20|H|-0.003105|21|H|-0.006366|22|H|0.000702|Sum|of|Mulliken|spin|densities=|0.00000|Electronic|spatial|extent|(au):|<R**2>=|3066.6593|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=|-65.3680|YY=|-69.7149|ZZ=|-69.3295|XY=|0.0161|XZ=|-12.2114|YZ=|0.3575|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|2.7695|YY=|-1.5774|ZZ=|-1.1920|XY=|0.0161|XZ=|-12.2114|YZ=|0.3575|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=|-2334.6322|YYYY=|-393.8888|ZZZZ=|-1302.8747|XXXY=|-66.1019|XXXZ=|572.4128|YYYX=|-8.2691|YYYZ=|-5.2189|ZZZX=|605.5863|ZZZY=|7.3356|XXYY=|-369.1352|XXZZ=|-575.3279|YYZZ=|-296.5907|XXYZ=|18.9572|YYXZ=|199.6627|ZZXY=|-17.3510|N-N=|6.961076336745D+02|E-N=-3.896153509255D+03|KE=|1.056602915809D+03 (?A)|(?A)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(?A)|(?A)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG) (?A)|(?A)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(?A)|(?A)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG) (?A)|(?A)|(AU)|(AU)|(AU)|(AU)|(?B)|(?B)|(?B)|(?B)|(?A)|(?A)|(?C)|(?A)|(?C)|(?A)|(?C)|(?C)|(?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)|(AU)|(AU)|(AU)|(AU)|(?B)|(?B)|(?B)|(?B)|(?A)|(?A)|(?C)|(?A)|(?C)|(?A)|(?C)|(?C)|(?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) GINC-CL004 CPYE 2011-12-18T00:00:00.000 1 PEtAm2_bis_Ci_1_PPrelaxedscan 0 1 P1X=2.,s,10,0.1 N1P=1.7214149 N2P=1.71350303 H1CN=0.99821789 H2CN=0.99788012 C1N=1.46170299 C2N=1.45282912 H1AC=1.08343406 H1BC=1.08438964 H2AC=1.09078092 H2BC=1.0844712 N1PX=93.64769452 N2PX=94.68555612 H1CNP=115.02998457 H2CNP=118.70091137 C1NP=112.28022975 C2NP=113.55942563 H1ACN=110.44836172 H1BCN=109.18775709 H2ACN=112.06488415 H2BCN=110.73465642 N1PXX=134.34756542 H1CNPX=-137.58652072 H2CNPX=104.42758796 C1NPX=89.08673846 C2NPX=-111.69867467 H1ACNP=148.2803501 H1BCNP=-92.75910847 H2ACNP=-84.96741333 H2BCNP=153.83116302 Version=AM64L-G03RevD.02 HF=-1057.6853659,-1057.7029861,-1057.696677,-1057.6810294,-1057.6686967,-1057.6640938,-1057.6626114,-1057.6623022,-1057.6623819,-1057.6625597,-1057.6627396 S2=0.,0.,0.,0.,0.493933,0.750365,0.878737,0.947194,0.984754,1.006813,1.019579 S2-1=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. S2A=0.,0.,0.,0.,0.052018,0.1368,0.199787,0.238944,0.261794,0.275406,0.283558 RMSD=3.968e-09,8.585e-09,3.796e-09,7.108e-09,3.045e-09,7.663e-09,9.888e-09,5.254e-09,7.358e-09,7.655e-09,7.106e-09 Thermal=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. PG=CI [X(C4H12N4P2)] 1 1. 1 P1X 2 90. 1 1. 3 90. 2 180. 0 1 P1X 2 90. 3 180. 0 3 N1P 1 N1PX 2 N1PXX 0 3 N2P 1 N2PX 2 -N1PXX 0 5 N1P 1 N1PX 4 -N1PXX 0 5 N2P 1 N2PX 4 N1PXX 0 6 H1CN 3 H1CNP 1 H1CNPX 0 7 H2CN 3 H2CNP 1 H2CNPX 0 8 H1CN 5 H1CNP 1 -H1CNPX 0 9 H2CN 5 H2CNP 1 -H2CNPX 0 6 C1N 3 C1NP 1 C1NPX 0 7 C2N 3 C2NP 1 C2NPX 0 14 H1AC 6 H1ACN 3 H1ACNP 0 14 H1BC 6 H1BCN 3 H1BCNP 0 15 H2AC 7 H2ACN 3 H2ACNP 0 15 H2BC 7 H2BCN 3 H2BCNP 0 8 C1N 5 C1NP 1 -C1NPX 0 9 C2N 5 C2NP 1 -C2NPX 0 20 H1AC 8 H1ACN 5 -H1ACNP 0 20 H1BC 8 H1BCN 5 -H1BCNP 0 21 H2AC 9 H2ACN 5 -H2ACNP 0 21 H2BC 9 H2BCN 5 -H2BCNP 0 18-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:1,0,0;-1,0,0;1.1974,-1.2805,-1.1779;1.2507,1.2844,-1.1815;-1.1974,1.2805,1.1779;-1.2507,-1.2844,1.1815;2.1067,-1.7245,-1.0733;1.8955,1.998,-.8587;-2.1067,1.7245,1.0733;-1.8955,-1.998,.8587;1.0348,-.6931,-2.521;1.606,.7396,-2.5017;1.5217,-1.3203,-3.2747;-.0353,-.6554,-2.7516;2.6975,.7121,-2.6545;1.171,1.3449,-3.3081;-1.0348,.6931,2.521;-1.606,-.7396,2.5017;-1.5217,1.3203,3.2747;.0353,.6554,2.7516;-2.6975,-.7121,2.6545;-1.171,-1.3449,3.3081; 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 guess=(mix 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=1,38=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=1,38=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 2 out of a maximum of 40 on scan point 1 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01709 0.04991 0.06729 0.10469 0.18914 0.20729 0.33457 0.36219 0.38150 0.38944 0.42102 0.44202 0.47625 0.54913 0.57064 0.58308 0.63404 0.66730 0.69838 0.70417 0.76741 0.78809 0.88489 0.90285 1.06482 1.17226 3.32411 8.50705 52.28159 1000.00000 -1.36301883e-06 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.004254 0.000904 0.003218 0.000922 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -7.341257e-07 2.4131301 0.6944288 0.6306094 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:1,0,0;-1,0,0;1.216,-1.282,-1.1768;1.2429,1.2929,-1.1868;-1.216,1.282,1.1768;-1.2429,-1.2929,1.1868;2.1188,-1.7325,-1.0534;1.8872,2.0025,-.8538;-2.1188,1.7325,1.0534;-1.8872,-2.0025,.8538;1.0796,-.6968,-2.5249;1.6367,.7409,-2.4945;1.5924,-1.3212,-3.2636;.0162,-.6703,-2.7848;2.7319,.7214,-2.6184;1.2185,1.3395,-3.3145;-1.0796,.6968,2.5249;-1.6367,-.7409,2.4945;-1.5924,1.3212,3.2636;-.0162,.6703,2.7848;-2.7319,-.7214,2.6184;-1.2185,-1.3395,3.3145; 2.4172747 0.6882641 0.6241726 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)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(?A) (?A)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG) 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 110.675 1.507 92.097 -23.985 -0.008 122.447 163.644 -0.284 152.406 -15.876 0.136 162.163 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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0.64549 0.64924 0.66370 0.68823 0.71898 0.75252 0.75870 0.77738 0.78697 0.81422 0.83620 0.83975 0.84011 0.85251 0.86795 0.87340 0.88208 0.89244 0.90592 0.91434 0.92593 0.93551 0.94050 0.94238 0.96992 0.97126 0.98099 0.98177 1.00557 1.00830 1.02852 1.08023 1.11363 1.12806 1.15489 1.18162 1.23802 1.25934 1.28814 1.32041 1.34988 1.40764 1.43275 1.47527 1.52763 1.56831 1.59430 1.65977 1.71418 1.73262 1.76605 1.81067 1.82605 1.86155 1.86268 1.98935 1.99856 2.02387 2.03345 2.05321 2.05709 2.09100 2.09848 2.12163 2.16376 2.19672 2.21175 2.23707 2.25757 2.31975 2.32028 2.35517 2.36488 2.40573 2.40760 2.43089 2.44498 2.47898 2.48998 2.62138 2.62330 2.65364 2.65926 2.79026 2.79772 3.49356 3.63587 3.79957 3.87246 3.97759 4.02736 4.23853 4.23869 4.46392 4.47299 -77.08145 -77.08144 -14.32090 -14.32090 -14.31202 -14.31202 -10.21020 -10.21020 -10.20921 -10.20921 -6.55078 -6.55056 -4.71437 -4.71430 -4.71198 -4.71134 -4.70823 -4.70777 -0.92198 -0.91172 -0.84131 -0.83811 -0.72802 -0.70896 -0.63125 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2.05709 2.09100 2.09848 2.12163 2.16376 2.19672 2.21175 2.23707 2.25757 2.31975 2.32028 2.35517 2.36488 2.40573 2.40760 2.43089 2.44498 2.47898 2.48998 2.62138 2.62330 2.65364 2.65926 2.79026 2.79772 3.49356 3.63587 3.79957 3.87246 3.97759 4.02736 4.23853 4.23869 4.46392 4.47299 1-AG. Mulliken atomic charges: 1 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 0.504359 0.504359 -0.705285 -0.729060 -0.705285 -0.729060 0.319172 0.318743 0.319172 0.318743 -0.184336 -0.117376 0.146429 0.180764 0.122220 0.144369 -0.184336 -0.117376 0.146429 0.180764 0.122220 0.144369 0.00000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.00000 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 P 31 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 P 31 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 N 14 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 N 14 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 N 14 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 N 14 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 14 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 15 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 17 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 18 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 19 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 20 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 21 H 1 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -65.2450 -74.7931 -68.1576 0.4669 -8.8338 1.6195 4.1536 -5.3945 1.2410 0.4669 -8.8338 1.6195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -750.2333 -444.0690 -1289.9841 -33.8798 333.7862 -11.4336 1.9233 342.3104 16.5816 -154.6922 -342.4107 -297.9318 11.2063 107.4854 -18.0102 (AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|Beta|Orbitals: (AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG) (AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG) (AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)