Gaussian 03 20-Dec-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 UHF 6-31+G(d) POpt #N uhf/6-31+g* Opt=(CalcFC,z-matrix) 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:-.0368,1.8996,-1.0551;.0368,-1.8996,-1.0551;-.3966,3.5289,-.6808;.3966,1.6206,.5839;.3966,-3.5289,-.6808;-.3966,-1.6206,.5839;-.2287,4.2202,-1.3784;.9489,.8087,.7725;.2287,-4.2202,-1.3784;-.9489,-.8087,.7725;-.1267,3.9079,.7025;.8185,2.843,1.2539;.3111,4.898,.7513;-1.0516,3.9179,1.2709;1.8528,3.0963,1.0209;.7247,2.7401,2.3288;.1267,-3.9079,.7025;-.8185,-2.843,1.2539;-.3111,-4.898,.7513;1.0516,-3.9179,1.2709;-1.8528,-3.0963,1.0209;-.7247,-2.7401,2.3288; /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /nqs/cpye/Gau-19186.inp -scrdir=/nqs/cpye/ mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PEtAm2_bis_C2_4_PPrelaxedscan.chk #N uhf/6-31+g* Opt=(CalcFC,z-matrix) SCF=XQC guess=(mix,always) 1/10=4,18=40,38=1/1,3 2/17=6,18=5,29=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 PEtAm2_bis_C2_4_PPrelaxedscan 0 1 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 41 100 Berny optimization. local minimum Step number 7 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00466 0.01073 0.02376 0.03282 0.04187 0.06585 0.11961 0.36539 0.37463 0.41989 0.44554 0.46370 0.51451 0.53887 0.57971 0.60134 0.64391 0.69437 0.71586 0.72964 0.78449 0.78915 0.88656 0.89276 1.03592 1.05947 1.20137 3.73803 11.76042 28.10874 1000.00000 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000059 0.000349 0.000082 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.745981e-09 Optimization completed. -- Stationary point found. 1 2.5288703 0.3622747 0.3323284 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:-.0447,1.8995,-1.0539;.0447,-1.8995,-1.0539;-.4063,3.5261,-.6737;.4063,1.6215,.5802;.4063,-3.5261,-.6737;-.4063,-1.6215,.5802;-.2682,4.22,-1.3749;.9596,.8094,.7645;.2682,-4.22,-1.3749;-.9596,-.8094,.7645;-.1218,3.9082,.7052;.8319,2.8442,1.247;.3154,4.899,.7477;-1.0398,3.9176,1.2848;1.8634,3.1,1.0047;.7482,2.7402,2.3226;.1218,-3.9082,.7052;-.8319,-2.8442,1.247;-.3154,-4.899,.7477;1.0398,-3.9176,1.2848;-1.8634,-3.1,1.0047;-.7482,-2.7402,2.3226; 2.5263452 0.3620333 0.3325906 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 (A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(?A) (?A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B) 1.0361 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 97.940 0.750 127.661 0.000 0.000 112.598 91.247 -0.782 98.476 0.000 0.000 98.690 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 0.16652 -0.16652 0.05349 0.07080 -0.05349 -0.07080 0.00113 -0.00103 -0.00113 0.00103 -0.00466 0.00009 0.00042 0.00213 0.00087 -0.00063 0.00466 -0.00009 -0.00042 -0.00213 -0.00087 0.00063 150.79505 -150.79505 8.64071 11.43845 -8.64071 -11.43845 2.53445 -2.31251 -2.53445 2.31251 -2.62114 0.04779 0.93157 4.75346 1.94521 -1.40047 2.62114 -0.04779 -0.93157 -4.75346 -1.94521 1.40047 53.80742 -53.80742 3.08322 4.08152 -3.08322 -4.08152 0.90436 -0.82516 -0.90436 0.82516 -0.93529 0.01705 0.33241 1.69615 0.69410 -0.49972 0.93529 -0.01705 -0.33241 -1.69615 -0.69410 0.49972 50.29981 -50.29981 2.88223 3.81546 -2.88223 -3.81546 0.84540 -0.77137 -0.84540 0.77137 -0.87432 0.01594 0.31074 1.58558 0.64885 -0.46715 0.87432 -0.01594 -0.31074 -1.58558 -0.64885 0.46715 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 1.981489 -1.981489 0.286298 0.180740 -0.286298 -0.180740 -0.011635 0.001357 0.011635 -0.001357 -0.004231 -0.010090 -0.002136 -0.003188 0.000427 -0.002368 0.004231 0.010090 0.002136 0.003188 -0.000427 0.002368 -0.943751 0.943751 -0.143836 -0.118195 0.143836 0.118195 0.011257 0.002897 -0.011257 -0.002897 0.003659 0.007716 0.001560 -0.000635 -0.002587 -0.003186 -0.003659 -0.007716 -0.001560 0.000635 0.002587 0.003186 -1.037738 1.037738 -0.142462 -0.062545 0.142462 0.062545 0.000378 -0.004253 -0.000378 0.004253 0.000572 0.002374 0.000576 0.003823 0.002160 0.005553 -0.000572 -0.002374 -0.000576 -0.003823 -0.002160 -0.005553 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.891792 -0.891792 0.007177 0.059303 -0.007177 -0.059303 -0.002419 -0.013969 0.002419 0.013969 -0.000054 -0.002134 0.000734 -0.001837 0.002823 0.000517 0.000054 0.002134 -0.000734 0.001837 -0.002823 -0.000517 -0.873946 -0.873946 -0.046551 -0.127393 -0.046551 -0.127393 0.000380 0.004893 0.000380 0.004893 -0.001151 0.004490 0.001231 -0.001893 0.004446 0.001461 -0.001151 0.004490 0.001231 -0.001893 0.004446 0.001461 -0.361831 -0.361831 0.003993 -0.032303 0.003993 -0.032303 -0.018813 -0.014918 -0.018813 -0.014918 0.005297 0.006738 0.004462 0.004267 0.002876 0.002757 0.005297 0.006738 0.004462 0.004267 0.002876 0.002757 0.0553 0.5854 0.8088 -0.3684 0.7649 -0.5284 0.928 0.2688 -0.258 -1.3594 -1.1233 2.4827 -293.88 -242.849 536.728 -104.864 -86.654 191.518 -98.028 -81.006 179.033 1 P 31 0.928 0.2688 0.258 -0.3684 0.7649 0.5284 -0.0553 -0.5854 0.8088 -2.4827 1.1233 1.3594 -536.728 242.849 293.88 -191.518 86.654 104.864 -179.033 81.006 98.028 2 P 31 0.0962 -0.5708 0.8154 0.0482 0.821 0.569 0.9942 0.0154 -0.1065 -0.1508 -0.1406 0.2914 -5.814 -5.424 11.239 -2.075 -1.936 4.01 -1.939 -1.809 3.749 3 N 14 -0.0099 0.9157 0.4018 0.4295 -0.3589 0.8287 0.903 0.1808 -0.3897 -0.133 -0.1146 0.2476 -5.13 -4.419 9.549 -1.831 -1.577 3.407 -1.711 -1.474 3.185 4 N 14 0.9942 0.0154 0.1065 0.0482 0.821 -0.569 -0.0962 0.5708 0.8154 -0.2914 0.1406 0.1508 -11.239 5.424 5.814 -4.01 1.936 2.075 -3.749 1.809 1.939 5 N 14 0.903 0.1808 0.3897 -0.4295 0.3589 0.8287 -0.0099 0.9157 -0.4018 -0.2476 0.1146 0.133 -9.549 4.419 5.13 -3.407 1.577 1.831 -3.185 1.474 1.711 6 N 14 0.4131 0.5651 0.7142 0.9088 -0.2058 -0.3629 -0.0581 0.799 -0.5985 -0.0143 -0.0112 0.0255 -7.623 -5.997 13.62 -2.72 -2.14 4.86 -2.543 -2.0 4.543 7 H 1 0.3408 0.6905 0.638 0.7694 0.1852 -0.6114 -0.5403 0.6993 -0.4681 -0.0178 -0.0059 0.0237 -9.489 -3.144 12.633 -3.386 -1.122 4.508 -3.165 -1.049 4.214 8 H 1 -0.0581 0.799 0.5985 0.9088 -0.2058 0.3629 -0.4131 -0.5651 0.7142 -0.0255 0.0112 0.0143 -13.62 5.997 7.623 -4.86 2.14 2.72 -4.543 2.0 2.543 9 H 1 -0.5403 0.6993 0.4681 0.7694 0.1852 0.6114 0.3408 0.6905 -0.638 -0.0237 0.0059 0.0178 -12.633 3.144 9.489 -4.508 1.122 3.386 -4.214 1.049 3.165 10 H 1 0.8477 -0.277 0.4525 -0.5269 -0.5391 0.6571 -0.0619 0.7954 0.6029 -0.0048 -0.0029 0.0077 -0.648 -0.382 1.03 -0.231 -0.136 0.368 -0.216 -0.128 0.344 11 C 13 0.9016 0.2197 -0.3726 0.431 -0.5291 0.731 0.0365 0.8196 0.5717 -0.0125 1.0E-4 0.0123 -1.673 0.019 1.653 -0.597 0.007 0.59 -0.558 0.006 0.552 12 C 13 -0.3283 -0.5927 0.7354 0.9291 -0.3432 0.1382 0.1705 0.7286 0.6634 -0.0036 -0.0022 0.0058 -1.905 -1.187 3.091 -0.68 -0.423 1.103 -0.635 -0.396 1.031 13 H 1 0.8336 0.5445 -0.0932 -0.4955 0.6625 -0.5618 -0.2442 0.5144 0.822 -0.0042 -0.0029 0.0071 -2.229 -1.536 3.764 -0.795 -0.548 1.343 -0.743 -0.512 1.256 14 H 1 -0.4504 0.8887 -0.0857 -0.6615 -0.2677 0.7005 0.5996 0.3723 0.7085 -0.0043 -0.0031 0.0074 -2.292 -1.674 3.966 -0.818 -0.597 1.415 -0.765 -0.558 1.323 15 H 1 -0.0653 0.9613 -0.2677 0.9833 0.0164 -0.1811 0.1697 0.2751 0.9463 -0.004 -0.0026 0.0066 -2.128 -1.402 3.53 -0.759 -0.5 1.26 -0.71 -0.468 1.178 16 H 1 -0.0619 0.7954 -0.6029 0.5269 0.5391 0.6571 0.8477 -0.277 -0.4525 -0.0077 0.0029 0.0048 -1.03 0.382 0.648 -0.368 0.136 0.231 -0.344 0.128 0.216 17 C 13 0.0365 0.8196 -0.5717 -0.431 0.5291 0.731 0.9016 0.2197 0.3726 -0.0123 -1.0E-4 0.0125 -1.653 -0.019 1.673 -0.59 -0.007 0.597 -0.552 -0.006 0.558 18 C 13 0.1705 0.7286 -0.6634 0.9291 -0.3432 -0.1382 0.3283 0.5927 0.7354 -0.0058 0.0022 0.0036 -3.091 1.187 1.905 -1.103 0.423 0.68 -1.031 0.396 0.635 19 H 1 0.2442 -0.5144 0.822 -0.4955 0.6625 0.5618 0.8336 0.5445 0.0932 -0.0071 0.0029 0.0042 -3.764 1.536 2.229 -1.343 0.548 0.795 -1.256 0.512 0.743 20 H 1 -0.5996 -0.3723 0.7085 0.6615 0.2677 0.7005 -0.4504 0.8887 0.0857 -0.0074 0.0031 0.0043 -3.966 1.674 2.292 -1.415 0.597 0.818 -1.323 0.558 0.765 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 0.002381442 0.000012051 -0.000075591 -0.002381442 0.000012051 0.000075591 0.000064065 -0.000028034 0.000091811 -0.000058824 0.000054972 0.000176417 -0.000064065 -0.000028034 -0.000091811 0.000058824 0.000054972 -0.000176417 0.000005709 -0.000019253 -0.000077369 -0.000004613 -0.000003404 -0.000054961 -0.000005709 -0.000019253 0.000077369 0.000004613 -0.000003404 0.000054961 0.000371234 -0.000222575 -0.000348469 -0.000377600 0.000159470 0.000380027 0.000067934 -0.000012373 -0.000048498 -0.000018170 -0.000015391 0.000001466 -0.000044260 0.000047737 -0.000004925 -0.000030040 0.000026800 -0.000008631 -0.000371234 -0.000222575 0.000348469 0.000377600 0.000159470 -0.000380027 -0.000067934 -0.000012373 0.000048498 0.000018170 -0.000015391 -0.000001466 0.000044260 0.000047737 0.000004925 0.000030040 0.000026800 0.000008631 0.002381442 0.000439433 1.0365 1.0360 1.0361 1.0363 1.0362 17 -1057.66610528 1.0362 1.0362 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 0.16598 -0.16598 0.05390 0.07018 -0.05390 -0.07018 0.00074 -0.00111 -0.00074 0.00111 -0.00479 0.00014 0.00046 0.00219 0.00087 -0.00062 0.00479 -0.00014 -0.00046 -0.00219 -0.00087 0.00062 150.30212 -150.30212 8.70835 11.33848 -8.70835 -11.33848 1.66046 -2.47491 -1.66046 2.47491 -2.69406 0.07683 1.02686 4.89675 1.95397 -1.38999 2.69406 -0.07683 -1.02686 -4.89675 -1.95397 1.38999 53.63153 -53.63153 3.10735 4.04585 -3.10735 -4.04585 0.59249 -0.88311 -0.59249 0.88311 -0.96131 0.02741 0.36641 1.74728 0.69723 -0.49598 0.96131 -0.02741 -0.36641 -1.74728 -0.69723 0.49598 50.13539 -50.13539 2.90479 3.78211 -2.90479 -3.78211 0.55387 -0.82554 -0.55387 0.82554 -0.89864 0.02563 0.34252 1.63338 0.65177 -0.46365 0.89864 -0.02563 -0.34252 -1.63338 -0.65177 0.46365 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 1.952697 -1.952697 0.288929 0.177054 -0.288929 -0.177054 -0.011481 0.001506 0.011481 -0.001506 -0.004256 -0.010001 -0.002111 -0.003221 0.000509 -0.002338 0.004256 0.010001 0.002111 0.003221 -0.000509 0.002338 -0.935110 0.935110 -0.145702 -0.117850 0.145702 0.117850 0.011117 0.002799 -0.011117 -0.002799 0.003635 0.007682 0.001555 -0.000660 -0.002582 -0.003192 -0.003635 -0.007682 -0.001555 0.000660 0.002582 0.003192 -1.017588 1.017588 -0.143228 -0.059204 0.143228 0.059204 0.000364 -0.004304 -0.000364 0.004304 0.000622 0.002318 0.000556 0.003882 0.002073 0.005529 -0.000622 -0.002318 -0.000556 -0.003882 -0.002073 -0.005529 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.897750 -0.897750 0.011588 0.059203 -0.011588 -0.059203 -0.003074 -0.014060 0.003074 0.014060 -0.000063 -0.002139 0.000771 -0.001790 0.002846 0.000544 0.000063 0.002139 -0.000771 0.001790 -0.002846 -0.000544 -0.902355 -0.902355 -0.054663 -0.129999 -0.054663 -0.129999 0.000881 0.004846 0.000881 0.004846 -0.001151 0.004606 0.001259 -0.001822 0.004457 0.001534 -0.001151 0.004606 0.001259 -0.001822 0.004457 0.001534 -0.373957 -0.373957 0.003180 -0.033250 0.003180 -0.033250 -0.019046 -0.014834 -0.019046 -0.014834 0.005283 0.006773 0.004480 0.004279 0.002852 0.002738 0.005283 0.006773 0.004480 0.004279 0.002852 0.002738 PT2889.700S 2011-12-20T12:45:42.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0617 0.5852 0.8085 -0.3769 0.7638 -0.5241 0.9242 0.2724 -0.2677 -1.3571 -1.1215 2.4786 -293.387 -242.449 535.836 -104.688 -86.512 191.199 -97.863 -80.872 178.736 1 P 31 0.9242 0.2724 0.2677 -0.3769 0.7638 0.5241 -0.0617 -0.5852 0.8085 -2.4786 1.1215 1.3571 -535.836 242.449 293.387 -191.199 86.512 104.688 -178.736 80.872 97.863 2 P 31 0.1169 -0.5456 0.8298 0.0464 0.8376 0.5442 0.9921 0.0251 -0.1233 -0.153 -0.143 0.296 -5.902 -5.515 11.417 -2.106 -1.968 4.074 -1.969 -1.84 3.808 3 N 14 -0.0059 0.9153 0.4027 0.4402 -0.3592 0.8229 0.8979 0.1822 -0.4008 -0.1329 -0.1142 0.2471 -5.124 -4.406 9.53 -1.828 -1.572 3.401 -1.709 -1.47 3.179 4 N 14 0.9921 0.0251 0.1233 0.0464 0.8376 -0.5442 -0.1169 0.5456 0.8298 -0.296 0.143 0.153 -11.417 5.515 5.902 -4.074 1.968 2.106 -3.808 1.84 1.969 5 N 14 0.8979 0.1822 0.4008 -0.4402 0.3592 0.8229 -0.0059 0.9153 -0.4027 -0.2471 0.1142 0.1329 -9.53 4.406 5.124 -3.401 1.572 1.828 -3.179 1.47 1.709 6 N 14 0.3784 0.5808 0.7207 0.9222 -0.1694 -0.3477 -0.0799 0.7962 -0.5997 -0.0145 -0.0112 0.0258 -7.748 -6.002 13.75 -2.765 -2.142 4.906 -2.584 -2.002 4.586 7 H 1 0.3436 0.6914 0.6355 0.7649 0.1865 -0.6165 -0.5448 0.698 -0.4648 -0.0178 -0.0058 0.0237 -9.51 -3.11 12.62 -3.393 -1.11 4.503 -3.172 -1.037 4.209 8 H 1 -0.0799 0.7962 0.5997 0.9222 -0.1694 0.3477 -0.3784 -0.5808 0.7207 -0.0258 0.0112 0.0145 -13.75 6.002 7.748 -4.906 2.142 2.765 -4.586 2.002 2.584 9 H 1 -0.5448 0.698 0.4648 0.7649 0.1865 0.6165 0.3436 0.6914 -0.6355 -0.0237 0.0058 0.0178 -12.62 3.11 9.51 -4.503 1.11 3.393 -4.209 1.037 3.172 10 H 1 0.856 -0.2691 0.4415 -0.5132 -0.5457 0.6624 -0.0627 0.7936 0.6052 -0.0048 -0.0028 0.0077 -0.648 -0.381 1.029 -0.231 -0.136 0.367 -0.216 -0.127 0.343 11 C 13 0.8972 0.2231 -0.3811 0.4398 -0.5291 0.7257 0.0398 0.8187 0.5729 -0.0125 2.0E-4 0.0123 -1.676 0.023 1.653 -0.598 0.008 0.59 -0.559 0.008 0.551 12 C 13 -0.3177 -0.5948 0.7384 0.9317 -0.3404 0.1266 0.176 0.7282 0.6623 -0.0036 -0.0022 0.0058 -1.918 -1.185 3.103 -0.684 -0.423 1.107 -0.64 -0.395 1.035 13 H 1 0.8298 0.5484 -0.1035 -0.5059 0.6608 -0.5545 -0.2357 0.5125 0.8257 -0.0042 -0.0029 0.0071 -2.229 -1.537 3.765 -0.795 -0.548 1.344 -0.743 -0.513 1.256 14 H 1 -0.4503 0.889 -0.083 -0.6557 -0.2662 0.7065 0.606 0.3726 0.7028 -0.0043 -0.0031 0.0074 -2.289 -1.675 3.963 -0.817 -0.598 1.414 -0.763 -0.559 1.322 15 H 1 -0.0702 0.9616 -0.2653 0.9814 0.019 -0.1909 0.1786 0.2738 0.9451 -0.004 -0.0026 0.0066 -2.127 -1.401 3.528 -0.759 -0.5 1.259 -0.71 -0.467 1.177 16 H 1 -0.0627 0.7936 -0.6052 0.5132 0.5457 0.6624 0.856 -0.2691 -0.4415 -0.0077 0.0028 0.0048 -1.029 0.381 0.648 -0.367 0.136 0.231 -0.343 0.127 0.216 17 C 13 0.0398 0.8187 -0.5729 -0.4398 0.5291 0.7257 0.8972 0.2231 0.3811 -0.0123 -2.0E-4 0.0125 -1.653 -0.023 1.676 -0.59 -0.008 0.598 -0.551 -0.008 0.559 18 C 13 0.176 0.7282 -0.6623 0.9317 -0.3404 -0.1266 0.3177 0.5948 0.7384 -0.0058 0.0022 0.0036 -3.103 1.185 1.918 -1.107 0.423 0.684 -1.035 0.395 0.64 19 H 1 0.2357 -0.5125 0.8257 -0.5059 0.6608 0.5545 0.8298 0.5484 0.1035 -0.0071 0.0029 0.0042 -3.765 1.537 2.229 -1.344 0.548 0.795 -1.256 0.513 0.743 20 H 1 -0.606 -0.3726 0.7028 0.6557 0.2662 0.7065 -0.4503 0.889 0.083 -0.0074 0.0031 0.0043 -3.963 1.675 2.289 -1.414 0.598 0.817 -1.322 0.559 0.763 21 H 1 (?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?A)|(?A)|(?A)|(?A)|(?E)|(?E)|(?E)|(?E)|(?F)|(?F)|(?F)|(?F)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?H)|(?H)|(?H)|(?H)|(?A)|(?A)|(?A)|(?A)|(?I)|(?I)|(?I)|(?I)|(?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)|(?A)|(?A)|(?A)|(?A)|(?E)|(?E)|(?E)|(?E)|(?F)|(?F)|(?F)|(?F)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?H)|(?H)|(?H)|(?H)|(?A)|(?A)|(?A)|(?A)|(?I)|(?I)|(?I)|(?I)|(?A)|(?A)|(?A)|(?A)|Unable|to|determine|electronic|state:|an|orbital|has|unidentified|symmetry.|Alpha|occ.|eigenvalues|--|-79.95738|-79.95131|-15.55832|-15.55818|-15.55394|Alpha|occ.|eigenvalues|--|-15.55357|-11.26071|-11.26036|-11.25894|-11.25887|Alpha|occ.|eigenvalues|--|-7.50092|-7.49365|-5.40344|-5.39276|-5.39066|Alpha|occ.|eigenvalues|--|-5.38927|-5.38882|-5.37480|-1.24683|-1.23660|Alpha|occ.|eigenvalues|--|-1.15025|-1.13900|-0.98837|-0.98150|-0.82849|Alpha|occ.|eigenvalues|--|-0.82471|-0.79540|-0.77033|-0.68675|-0.66980|Alpha|occ.|eigenvalues|--|-0.65732|-0.65040|-0.60817|-0.60218|-0.55131|Alpha|occ.|eigenvalues|--|-0.54252|-0.54122|-0.53462|-0.52025|-0.51663|Alpha|occ.|eigenvalues|--|-0.48097|-0.43399|-0.42610|-0.39060|-0.38793|Alpha|occ.|eigenvalues|--|-0.35484|-0.25838|Alpha|virt.|eigenvalues|--|0.06675|0.06807|0.07342|0.08045|0.09082|Alpha|virt.|eigenvalues|--|0.09147|0.09450|0.10344|0.10652|0.11503|Alpha|virt.|eigenvalues|--|0.11807|0.12768|0.13141|0.13283|0.14053|Alpha|virt.|eigenvalues|--|0.14916|0.15087|0.16749|0.17191|0.17498|Alpha|virt.|eigenvalues|--|0.18547|0.19848|0.20148|0.20421|0.20788|Alpha|virt.|eigenvalues|--|0.21041|0.23325|0.24564|0.24639|0.25997|Alpha|virt.|eigenvalues|--|0.26743|0.28162|0.28842|0.29518|0.31161|Alpha|virt.|eigenvalues|--|0.31263|0.32431|0.32962|0.33591|0.33914|Alpha|virt.|eigenvalues|--|0.34636|0.35216|0.36902|0.37703|0.39123|Alpha|virt.|eigenvalues|--|0.39507|0.40013|0.41155|0.41604|0.42555|Alpha|virt.|eigenvalues|--|0.44151|0.45252|0.45402|0.45984|0.46611|Alpha|virt.|eigenvalues|--|0.47707|0.48640|0.50039|0.50350|0.53443|Alpha|virt.|eigenvalues|--|0.54251|0.54790|0.57511|0.62697|0.66164|Alpha|virt.|eigenvalues|--|0.67654|0.70619|0.71523|0.76530|0.78827|Alpha|virt.|eigenvalues|--|0.81779|0.82402|0.84975|0.87353|0.88137|Alpha|virt.|eigenvalues|--|0.89035|0.91645|0.92083|0.92998|0.94119|Alpha|virt.|eigenvalues|--|0.94807|0.96115|0.97655|0.98080|1.00793|Alpha|virt.|eigenvalues|--|1.05257|1.06331|1.14236|1.15878|1.16571|Alpha|virt.|eigenvalues|--|1.17065|1.18284|1.19163|1.20843|1.22657|Alpha|virt.|eigenvalues|--|1.24011|1.24767|1.25079|1.25509|1.25893|Alpha|virt.|eigenvalues|--|1.30984|1.31401|1.32168|1.34117|1.35293|Alpha|virt.|eigenvalues|--|1.35369|1.36596|1.36663|1.37419|1.37698|Alpha|virt.|eigenvalues|--|1.37833|1.39561|1.43657|1.45043|1.48146|Alpha|virt.|eigenvalues|--|1.50806|1.52441|1.52770|1.53967|1.61756|Alpha|virt.|eigenvalues|--|1.63607|1.67825|1.68225|1.76763|1.80690|Alpha|virt.|eigenvalues|--|1.81373|1.83305|1.96603|1.97268|2.05203|Alpha|virt.|eigenvalues|--|2.06043|2.12825|2.15973|2.20742|2.21118|Alpha|virt.|eigenvalues|--|2.33016|2.33548|2.33722|2.33896|2.39442|Alpha|virt.|eigenvalues|--|2.39980|2.43160|2.44890|2.51077|2.51398|Alpha|virt.|eigenvalues|--|2.52603|2.54298|2.63946|2.65578|2.66751|Alpha|virt.|eigenvalues|--|2.67187|2.71088|2.72330|2.80311|2.81271|Alpha|virt.|eigenvalues|--|2.83590|2.84485|2.88259|2.88871|3.02116|Alpha|virt.|eigenvalues|--|3.04960|3.05874|3.07030|3.14876|3.19709|Alpha|virt.|eigenvalues|--|3.94391|3.95859|4.41247|4.42653|4.43937|Alpha|virt.|eigenvalues|--|4.44078|4.73587|4.75033|4.95578|4.97011|Beta|occ.|eigenvalues|--|-79.95738|-79.95131|-15.55832|-15.55818|-15.55394|Beta|occ.|eigenvalues|--|-15.55357|-11.26071|-11.26036|-11.25894|-11.25887|Beta|occ.|eigenvalues|--|-7.50092|-7.49365|-5.40344|-5.39276|-5.39066|Beta|occ.|eigenvalues|--|-5.38927|-5.38882|-5.37480|-1.24683|-1.23660|Beta|occ.|eigenvalues|--|-1.15025|-1.13900|-0.98837|-0.98150|-0.82849|Beta|occ.|eigenvalues|--|-0.82471|-0.79540|-0.77033|-0.68675|-0.66980|Beta|occ.|eigenvalues|--|-0.65732|-0.65040|-0.60817|-0.60218|-0.55131|Beta|occ.|eigenvalues|--|-0.54252|-0.54122|-0.53462|-0.52025|-0.51663|Beta|occ.|eigenvalues|--|-0.48097|-0.43399|-0.42610|-0.39060|-0.38793|Beta|occ.|eigenvalues|--|-0.35484|-0.25838|Beta|virt.|eigenvalues|--|0.06675|0.06807|0.07342|0.08045|0.09082|Beta|virt.|eigenvalues|--|0.09147|0.09450|0.10344|0.10652|0.11503|Beta|virt.|eigenvalues|--|0.11807|0.12768|0.13141|0.13283|0.14053|Beta|virt.|eigenvalues|--|0.14916|0.15087|0.16749|0.17191|0.17498|Beta|virt.|eigenvalues|--|0.18547|0.19848|0.20148|0.20421|0.20788|Beta|virt.|eigenvalues|--|0.21041|0.23325|0.24564|0.24639|0.25997|Beta|virt.|eigenvalues|--|0.26743|0.28162|0.28842|0.29518|0.31161|Beta|virt.|eigenvalues|--|0.31263|0.32431|0.32962|0.33591|0.33914|Beta|virt.|eigenvalues|--|0.34636|0.35216|0.36902|0.37703|0.39123|Beta|virt.|eigenvalues|--|0.39507|0.40013|0.41155|0.41604|0.42555|Beta|virt.|eigenvalues|--|0.44151|0.45252|0.45402|0.45984|0.46611|Beta|virt.|eigenvalues|--|0.47707|0.48640|0.50039|0.50350|0.53443|Beta|virt.|eigenvalues|--|0.54251|0.54790|0.57511|0.62697|0.66164|Beta|virt.|eigenvalues|--|0.67654|0.70619|0.71523|0.76530|0.78827|Beta|virt.|eigenvalues|--|0.81779|0.82402|0.84975|0.87353|0.88137|Beta|virt.|eigenvalues|--|0.89035|0.91645|0.92083|0.92998|0.94119|Beta|virt.|eigenvalues|--|0.94807|0.96115|0.97655|0.98080|1.00793|Beta|virt.|eigenvalues|--|1.05257|1.06331|1.14236|1.15878|1.16571|Beta|virt.|eigenvalues|--|1.17065|1.18284|1.19163|1.20843|1.22657|Beta|virt.|eigenvalues|--|1.24011|1.24767|1.25079|1.25509|1.25893|Beta|virt.|eigenvalues|--|1.30984|1.31401|1.32168|1.34117|1.35293|Beta|virt.|eigenvalues|--|1.35369|1.36596|1.36663|1.37419|1.37698|Beta|virt.|eigenvalues|--|1.37833|1.39561|1.43657|1.45043|1.48146|Beta|virt.|eigenvalues|--|1.50806|1.52441|1.52770|1.53967|1.61756|Beta|virt.|eigenvalues|--|1.63607|1.67825|1.68225|1.76763|1.80690|Beta|virt.|eigenvalues|--|1.81373|1.83305|1.96603|1.97268|2.05203|Beta|virt.|eigenvalues|--|2.06043|2.12825|2.15973|2.20742|2.21118|Beta|virt.|eigenvalues|--|2.33016|2.33548|2.33722|2.33896|2.39442|Beta|virt.|eigenvalues|--|2.39980|2.43160|2.44890|2.51077|2.51398|Beta|virt.|eigenvalues|--|2.52603|2.54298|2.63946|2.65578|2.66751|Beta|virt.|eigenvalues|--|2.67187|2.71088|2.72330|2.80311|2.81271|Beta|virt.|eigenvalues|--|2.83590|2.84485|2.88259|2.88871|3.02116|Beta|virt.|eigenvalues|--|3.04960|3.05874|3.07030|3.14876|3.19709|Beta|virt.|eigenvalues|--|3.94391|3.95859|4.41247|4.42653|4.43937|Beta|virt.|eigenvalues|--|4.44078|4.73587|4.75033|4.95578|4.97011|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|P|15.001164|-0.120773|-0.198653|-0.198067|0.007933|0.053814|2|P|-0.120773|15.001164|0.007933|0.053814|-0.198653|-0.198067|3|N|-0.198653|0.007933|8.030782|-0.090454|-0.000655|-0.000184|4|N|-0.198067|0.053814|-0.090454|7.984531|-0.000184|-0.021291|5|N|0.007933|-0.198653|-0.000655|-0.000184|8.030782|-0.090454|6|N|0.053814|-0.198067|-0.000184|-0.021291|-0.090454|7.984531|7|H|-0.007243|0.000210|0.287682|0.008598|0.000001|-0.000021|8|H|-0.017526|0.001473|0.004847|0.292119|-0.000224|0.002969|9|H|0.000210|-0.007243|0.000001|-0.000021|0.287682|0.008598|10|H|0.001473|-0.017526|-0.000224|0.002969|0.004847|0.292119|11|C|-0.022663|-0.008673|-0.104261|-0.039815|0.000638|0.001257|12|C|-0.061790|0.005757|0.032448|-0.007923|-0.000832|-0.002250|13|H|0.003408|0.000152|-0.062875|0.016149|0.000000|0.000016|14|H|0.001576|-0.000127|-0.033267|-0.010694|0.000000|-0.000030|15|H|0.013768|0.000126|0.001254|-0.096673|-0.000003|-0.000099|16|H|-0.002404|0.000359|0.014011|-0.040743|0.000003|0.000431|17|C|-0.008673|-0.022663|0.000638|0.001257|-0.104261|-0.039815|18|C|0.005757|-0.061790|-0.000832|-0.002250|0.032448|-0.007923|19|H|0.000152|0.003408|0.000000|0.000016|-0.062875|0.016149|20|H|-0.000127|0.001576|0.000000|-0.000030|-0.033267|-0.010694|21|H|0.000126|0.013768|-0.000003|-0.000099|0.001254|-0.096673|22|H|0.000359|-0.002404|0.000003|0.000431|0.014011|-0.040743|7|8|9|10|11|12|1|P|-0.007243|-0.017526|0.000210|0.001473|-0.022663|-0.061790|2|P|0.000210|0.001473|-0.007243|-0.017526|-0.008673|0.005757|3|N|0.287682|0.004847|0.000001|-0.000224|-0.104261|0.032448|4|N|0.008598|0.292119|-0.000021|0.002969|-0.039815|-0.007923|5|N|0.000001|-0.000224|0.287682|0.004847|0.000638|-0.000832|6|N|-0.000021|0.002969|0.008598|0.292119|0.001257|-0.002250|7|H|0.293000|-0.000035|0.000000|0.000000|0.002091|-0.014399|8|H|-0.000035|0.279968|0.000000|-0.000797|0.018007|-0.034788|9|H|0.000000|0.000000|0.293000|-0.000035|-0.000002|0.000006|10|H|0.000000|-0.000797|-0.000035|0.279968|-0.000808|0.000080|11|C|0.002091|0.018007|-0.000002|-0.000808|5.599599|0.049299|12|C|-0.014399|-0.034788|0.000006|0.000080|0.049299|5.485168|13|H|-0.001689|-0.000042|0.000000|0.000000|0.443269|-0.056594|14|H|0.000185|-0.000122|0.000000|0.000002|0.394290|-0.027589|15|H|-0.000022|0.000454|0.000000|0.000006|-0.060189|0.457070|16|H|-0.000081|-0.003217|0.000000|-0.000024|-0.060655|0.430415|17|C|-0.000002|-0.000808|0.002091|0.018007|-0.001249|0.000048|18|C|0.000006|0.000080|-0.014399|-0.034788|0.000048|0.002156|19|H|0.000000|0.000000|-0.001689|-0.000042|-0.000001|0.000000|20|H|0.000000|0.000002|0.000185|-0.000122|0.000001|0.000006|21|H|0.000000|0.000006|-0.000022|0.000454|-0.000044|0.000077|22|H|0.000000|-0.000024|-0.000081|-0.003217|0.000012|-0.000064|13|14|15|16|17|18|1|P|0.003408|0.001576|0.013768|-0.002404|-0.008673|0.005757|2|P|0.000152|-0.000127|0.000126|0.000359|-0.022663|-0.061790|3|N|-0.062875|-0.033267|0.001254|0.014011|0.000638|-0.000832|4|N|0.016149|-0.010694|-0.096673|-0.040743|0.001257|-0.002250|5|N|0.000000|0.000000|-0.000003|0.000003|-0.104261|0.032448|6|N|0.000016|-0.000030|-0.000099|0.000431|-0.039815|-0.007923|7|H|-0.001689|0.000185|-0.000022|-0.000081|-0.000002|0.000006|8|H|-0.000042|-0.000122|0.000454|-0.003217|-0.000808|0.000080|9|H|0.000000|0.000000|0.000000|0.000000|0.002091|-0.014399|10|H|0.000000|0.000002|0.000006|-0.000024|0.018007|-0.034788|11|C|0.443269|0.394290|-0.060189|-0.060655|-0.001249|0.000048|12|C|-0.056594|-0.027589|0.457070|0.430415|0.000048|0.002156|13|H|0.502126|-0.032912|-0.003168|-0.000049|-0.000001|0.000000|14|H|-0.032912|0.507303|0.003188|-0.002006|0.000001|0.000006|15|H|-0.003168|0.003188|0.541557|-0.040055|-0.000044|0.000077|16|H|-0.000049|-0.002006|-0.040055|0.510501|0.000012|-0.000064|17|C|-0.000001|0.000001|-0.000044|0.000012|5.599599|0.049299|18|C|0.000000|0.000006|0.000077|-0.000064|0.049299|5.485168|19|H|0.000000|0.000000|0.000000|0.000000|0.443269|-0.056594|20|H|0.000000|0.000000|0.000000|0.000000|0.394290|-0.027589|21|H|0.000000|0.000000|0.000000|0.000000|-0.060189|0.457070|22|H|0.000000|0.000000|0.000000|0.000000|-0.060655|0.430415|19|20|21|22|1|P|0.000152|-0.000127|0.000126|0.000359|2|P|0.003408|0.001576|0.013768|-0.002404|3|N|0.000000|0.000000|-0.000003|0.000003|4|N|0.000016|-0.000030|-0.000099|0.000431|5|N|-0.062875|-0.033267|0.001254|0.014011|6|N|0.016149|-0.010694|-0.096673|-0.040743|7|H|0.000000|0.000000|0.000000|0.000000|8|H|0.000000|0.000002|0.000006|-0.000024|9|H|-0.001689|0.000185|-0.000022|-0.000081|10|H|-0.000042|-0.000122|0.000454|-0.003217|11|C|-0.000001|0.000001|-0.000044|0.000012|12|C|0.000000|0.000006|0.000077|-0.000064|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|0.443269|0.394290|-0.060189|-0.060655|18|C|-0.056594|-0.027589|0.457070|0.430415|19|H|0.502126|-0.032912|-0.003168|-0.000049|20|H|-0.032912|0.507303|0.003188|-0.002006|21|H|-0.003168|0.003188|0.541557|-0.040055|22|H|-0.000049|-0.002006|-0.040055|0.510501|Mulliken|atomic|charges:|1|1|P|0.548178|2|P|0.548178|3|N|-0.888190|4|N|-0.851639|5|N|-0.888190|6|N|-0.851639|7|H|0.431717|8|H|0.457659|9|H|0.431717|10|H|0.457659|11|C|-0.210152|12|C|-0.256300|13|H|0.192209|14|H|0.200196|15|H|0.182754|16|H|0.193568|17|C|-0.210152|18|C|-0.256300|19|H|0.192209|20|H|0.200196|21|H|0.182754|22|H|0.193568|Sum|of|Mulliken|charges=|0.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.548178|2|P|0.548178|3|N|-0.456473|4|N|-0.393980|5|N|-0.456473|6|N|-0.393980|7|H|0.000000|8|H|0.000000|9|H|0.000000|10|H|0.000000|11|C|0.182254|12|C|0.120021|13|H|0.000000|14|H|0.000000|15|H|0.000000|16|H|0.000000|17|C|0.182254|18|C|0.120021|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|2.130880|0.000000|-0.470337|-0.504409|-0.004553|0.005064|2|P|0.000000|-2.130880|0.004553|-0.005064|0.470337|0.504409|3|N|-0.470337|0.004553|0.281047|0.119948|0.000000|-0.000833|4|N|-0.504409|-0.005064|0.119948|0.290496|0.000833|0.000000|5|N|-0.004553|0.470337|0.000000|0.000833|-0.281047|-0.119948|6|N|0.005064|0.504409|-0.000833|0.000000|-0.119948|-0.290496|7|H|-0.005341|-0.000021|0.010214|-0.000311|0.000000|0.000012|8|H|0.000650|0.001204|0.000744|-0.000882|-0.000047|-0.000152|9|H|0.000021|0.005341|0.000000|-0.000012|-0.010214|0.000311|10|H|-0.001204|-0.000650|0.000047|0.000152|-0.000744|0.000882|11|C|0.039182|0.003245|0.041749|-0.020054|-0.000167|-0.001561|12|C|-0.036105|-0.003520|-0.023713|0.039158|0.000095|0.002835|13|H|-0.000763|0.000019|-0.000230|-0.000408|0.000000|-0.000006|14|H|0.004628|-0.000044|-0.005706|-0.002130|0.000000|0.000052|15|H|0.014051|-0.000091|-0.007407|-0.003710|0.000000|-0.000051|16|H|-0.004690|0.000038|0.000335|-0.000428|0.000001|0.000056|17|C|-0.003245|-0.039182|0.000167|0.001561|-0.041749|0.020054|18|C|0.003520|0.036105|-0.000095|-0.002835|0.023713|-0.039158|19|H|-0.000019|0.000763|0.000000|0.000006|0.000230|0.000408|20|H|0.000044|-0.004628|0.000000|-0.000052|0.005706|0.002130|21|H|0.000091|-0.014051|0.000000|0.000051|0.007407|0.003710|22|H|-0.000038|0.004690|-0.000001|-0.000056|-0.000335|0.000428|7|8|9|10|11|12|1|P|-0.005341|0.000650|0.000021|-0.001204|0.039182|-0.036105|2|P|-0.000021|0.001204|0.005341|-0.000650|0.003245|-0.003520|3|N|0.010214|0.000744|0.000000|0.000047|0.041749|-0.023713|4|N|-0.000311|-0.000882|-0.000012|0.000152|-0.020054|0.039158|5|N|0.000000|-0.000047|-0.010214|-0.000744|-0.000167|0.000095|6|N|0.000012|-0.000152|0.000311|0.000882|-0.001561|0.002835|7|H|-0.001677|-0.000002|0.000000|0.000000|-0.006389|0.001171|8|H|-0.000002|-0.002701|0.000000|0.000000|-0.001628|0.000528|9|H|0.000000|0.000000|0.001677|0.000002|0.000000|0.000000|10|H|0.000000|0.000000|0.000002|0.002701|-0.000205|0.000073|11|C|-0.006389|-0.001628|0.000000|-0.000205|-0.084093|0.019634|12|C|0.001171|0.000528|0.000000|0.000073|0.019634|-0.001388|13|H|-0.000451|-0.000007|0.000000|0.000000|-0.002755|0.005377|14|H|0.000453|0.000025|0.000000|0.000000|0.007953|-0.007062|15|H|-0.000076|-0.000650|0.000000|-0.000001|-0.004659|0.000904|16|H|0.000015|0.000451|0.000000|0.000005|0.009727|-0.003585|17|C|0.000000|0.000205|0.006389|0.001628|0.000000|0.000645|18|C|0.000000|-0.000073|-0.001171|-0.000528|-0.000645|0.000000|19|H|0.000000|0.000000|0.000451|0.000007|0.000000|0.000000|20|H|0.000000|0.000000|-0.000453|-0.000025|0.000003|-0.000006|21|H|0.000000|0.000001|0.000076|0.000650|-0.000004|0.000033|22|H|0.000000|-0.000005|-0.000015|-0.000451|0.000006|-0.000058|13|14|15|16|17|18|1|P|-0.000763|0.004628|0.014051|-0.004690|-0.003245|0.003520|2|P|0.000019|-0.000044|-0.000091|0.000038|-0.039182|0.036105|3|N|-0.000230|-0.005706|-0.007407|0.000335|0.000167|-0.000095|4|N|-0.000408|-0.002130|-0.003710|-0.000428|0.001561|-0.002835|5|N|0.000000|0.000000|0.000000|0.000001|-0.041749|0.023713|6|N|-0.000006|0.000052|-0.000051|0.000056|0.020054|-0.039158|7|H|-0.000451|0.000453|-0.000076|0.000015|0.000000|0.000000|8|H|-0.000007|0.000025|-0.000650|0.000451|0.000205|-0.000073|9|H|0.000000|0.000000|0.000000|0.000000|0.006389|-0.001171|10|H|0.000000|0.000000|-0.000001|0.000005|0.001628|-0.000528|11|C|-0.002755|0.007953|-0.004659|0.009727|0.000000|-0.000645|12|C|0.005377|-0.007062|0.000904|-0.003585|0.000645|0.000000|13|H|0.001913|-0.001315|0.000373|-0.000090|0.000000|0.000000|14|H|-0.001315|0.007985|-0.000240|0.000129|-0.000003|0.000006|15|H|0.000373|-0.000240|0.007464|-0.000494|0.000004|-0.000033|16|H|-0.000090|0.000129|-0.000494|-0.003479|-0.000006|0.000058|17|C|0.000000|-0.000003|0.000004|-0.000006|0.084093|-0.019634|18|C|0.000000|0.000006|-0.000033|0.000058|-0.019634|0.001388|19|H|0.000000|0.000000|0.000000|0.000000|0.002755|-0.005377|20|H|0.000000|0.000000|0.000000|0.000000|-0.007953|0.007062|21|H|0.000000|0.000000|0.000000|0.000000|0.004659|-0.000904|22|H|0.000000|0.000000|0.000000|0.000000|-0.009727|0.003585|19|20|21|22|1|P|-0.000019|0.000044|0.000091|-0.000038|2|P|0.000763|-0.004628|-0.014051|0.004690|3|N|0.000000|0.000000|0.000000|-0.000001|4|N|0.000006|-0.000052|0.000051|-0.000056|5|N|0.000230|0.005706|0.007407|-0.000335|6|N|0.000408|0.002130|0.003710|0.000428|7|H|0.000000|0.000000|0.000000|0.000000|8|H|0.000000|0.000000|0.000001|-0.000005|9|H|0.000451|-0.000453|0.000076|-0.000015|10|H|0.000007|-0.000025|0.000650|-0.000451|11|C|0.000000|0.000003|-0.000004|0.000006|12|C|0.000000|-0.000006|0.000033|-0.000058|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|0.002755|-0.007953|0.004659|-0.009727|18|C|-0.005377|0.007062|-0.000904|0.003585|19|H|-0.001913|0.001315|-0.000373|0.000090|20|H|0.001315|-0.007985|0.000240|-0.000129|21|H|-0.000373|0.000240|-0.007464|0.000494|22|H|0.000090|-0.000129|0.000494|0.003479|Mulliken|atomic|spin|densities:|1|1|P|1.167427|2|P|-1.167427|3|N|-0.049518|4|N|-0.088147|5|N|0.049518|6|N|0.088147|7|H|-0.002402|8|H|-0.002339|9|H|0.002402|10|H|0.002339|11|C|-0.000661|12|C|-0.004984|13|H|0.001656|14|H|0.004732|15|H|0.005386|16|H|-0.001957|17|C|0.000661|18|C|0.004984|19|H|-0.001656|20|H|-0.004732|21|H|-0.005386|22|H|0.001957|Sum|of|Mulliken|spin|densities=|0.00000|APT|atomic|charges:|1|1|P|0.710489|2|P|0.710489|3|N|-0.833439|4|N|-0.805675|5|N|-0.833440|6|N|-0.805675|7|H|0.198742|8|H|0.217327|9|H|0.198742|10|H|0.217327|11|C|0.391275|12|C|0.401967|13|H|-0.056181|14|H|-0.072220|15|H|-0.099615|16|H|-0.052669|17|C|0.391275|18|C|0.401968|19|H|-0.056181|20|H|-0.072220|21|H|-0.099615|22|H|-0.052670|Sum|of|APT|charges=|0.00000|APT|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.710489|2|P|0.710489|3|N|-0.634698|4|N|-0.588348|5|N|-0.634698|6|N|-0.588348|7|H|0.000000|8|H|0.000000|9|H|0.000000|10|H|0.000000|11|C|0.262874|12|C|0.249683|13|H|0.000000|14|H|0.000000|15|H|0.000000|16|H|0.000000|17|C|0.262874|18|C|0.249683|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>=|3250.0305|Charge=|0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|2.2539|Tot=|2.2539|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-80.0241|YY=|-55.5673|ZZ=|-75.9854|XY=|6.8003|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-9.4985|YY=|14.9583|ZZ=|-5.4598|XY=|6.8003|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|11.0101|XYY=|0.0000|XXY=|0.0000|XXZ=|10.1878|XZZ=|0.0000|YZZ=|0.0000|YYZ=|-5.2406|XYZ=|2.0761|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-222.8859|YYYY=|-3140.1911|ZZZZ=|-542.5515|XXXY=|-36.3113|XXXZ=|0.0000|YYYX=|33.4972|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-696.1447|XXZZ=|-135.0778|YYZZ=|-628.8350|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|-20.6987|N-N=|6.971734640133D+02|E-N=-3.897741044466D+03|KE=|1.056624634958D+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)|(?A)|(?A)|(?A)|(?A)|(?E)|(?E)|(?E)|(?E)|(?F)|(?F)|(?F)|(?F)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?H)|(?H)|(?H)|(?H)|(?A)|(?A)|(?A)|(?A)|(?I)|(?I)|(?I)|(?I)|(?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)|(?A)|(?A)|(?A)|(?A)|(?E)|(?E)|(?E)|(?E)|(?F)|(?F)|(?F)|(?F)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?H)|(?H)|(?H)|(?H)|(?A)|(?A)|(?A)|(?A)|(?I)|(?I)|(?I)|(?I)|(?A)|(?A)|(?A)|(?A)|Unable|to|determine|electronic|state:|an|orbital|has|unidentified|symmetry.|Alpha|occ.|eigenvalues|--|-79.95727|-79.95122|-15.55827|-15.55793|-15.55371|Alpha|occ.|eigenvalues|--|-15.55343|-11.26079|-11.26043|-11.25894|-11.25886|Alpha|occ.|eigenvalues|--|-7.50078|-7.49352|-5.40328|-5.39263|-5.39053|Alpha|occ.|eigenvalues|--|-5.38915|-5.38870|-5.37469|-1.24672|-1.23643|Alpha|occ.|eigenvalues|--|-1.15013|-1.13881|-0.98813|-0.98127|-0.82844|Alpha|occ.|eigenvalues|--|-0.82469|-0.79552|-0.77061|-0.68665|-0.66966|Alpha|occ.|eigenvalues|--|-0.65727|-0.65036|-0.60781|-0.60196|-0.55138|Alpha|occ.|eigenvalues|--|-0.54273|-0.54133|-0.53479|-0.52000|-0.51643|Alpha|occ.|eigenvalues|--|-0.48105|-0.43399|-0.42603|-0.39048|-0.38766|Alpha|occ.|eigenvalues|--|-0.35428|-0.25770|Alpha|virt.|eigenvalues|--|0.06690|0.06810|0.07338|0.08050|0.09091|Alpha|virt.|eigenvalues|--|0.09145|0.09453|0.10351|0.10674|0.11518|Alpha|virt.|eigenvalues|--|0.11833|0.12757|0.13122|0.13272|0.14077|Alpha|virt.|eigenvalues|--|0.14926|0.15096|0.16755|0.17181|0.17499|Alpha|virt.|eigenvalues|--|0.18569|0.19868|0.20175|0.20438|0.20768|Alpha|virt.|eigenvalues|--|0.21041|0.23330|0.24520|0.24647|0.25951|Alpha|virt.|eigenvalues|--|0.26759|0.28183|0.28865|0.29529|0.31201|Alpha|virt.|eigenvalues|--|0.31277|0.32410|0.32955|0.33541|0.33946|Alpha|virt.|eigenvalues|--|0.34630|0.35239|0.36912|0.37713|0.39147|Alpha|virt.|eigenvalues|--|0.39534|0.40032|0.41136|0.41626|0.42557|Alpha|virt.|eigenvalues|--|0.44115|0.45250|0.45415|0.45969|0.46596|Alpha|virt.|eigenvalues|--|0.47707|0.48699|0.50035|0.50335|0.53477|Alpha|virt.|eigenvalues|--|0.54253|0.54808|0.57373|0.62748|0.66199|Alpha|virt.|eigenvalues|--|0.67686|0.70630|0.71574|0.76530|0.78897|Alpha|virt.|eigenvalues|--|0.81765|0.82383|0.84922|0.87376|0.88185|Alpha|virt.|eigenvalues|--|0.89066|0.91666|0.92119|0.92993|0.94103|Alpha|virt.|eigenvalues|--|0.94809|0.96095|0.97676|0.98077|1.00797|Alpha|virt.|eigenvalues|--|1.05219|1.06321|1.14256|1.15897|1.16589|Alpha|virt.|eigenvalues|--|1.17066|1.18393|1.19257|1.20896|1.22672|Alpha|virt.|eigenvalues|--|1.24025|1.24812|1.25311|1.25543|1.25920|Alpha|virt.|eigenvalues|--|1.31097|1.31405|1.32186|1.34128|1.35316|Alpha|virt.|eigenvalues|--|1.35392|1.36567|1.36704|1.37434|1.37699|Alpha|virt.|eigenvalues|--|1.37849|1.39599|1.43634|1.44931|1.48103|Alpha|virt.|eigenvalues|--|1.51141|1.52447|1.52667|1.53865|1.61697|Alpha|virt.|eigenvalues|--|1.63534|1.67735|1.68131|1.76581|1.80538|Alpha|virt.|eigenvalues|--|1.81476|1.83542|1.96786|1.97380|2.05174|Alpha|virt.|eigenvalues|--|2.06045|2.12907|2.16059|2.20715|2.21072|Alpha|virt.|eigenvalues|--|2.32922|2.33513|2.33629|2.33898|2.39376|Alpha|virt.|eigenvalues|--|2.39924|2.43251|2.45012|2.50818|2.51138|Alpha|virt.|eigenvalues|--|2.52578|2.54184|2.63937|2.65541|2.66795|Alpha|virt.|eigenvalues|--|2.67226|2.71236|2.72478|2.80304|2.81283|Alpha|virt.|eigenvalues|--|2.83629|2.84452|2.88357|2.88907|3.02156|Alpha|virt.|eigenvalues|--|3.05005|3.05883|3.06986|3.14816|3.19635|Alpha|virt.|eigenvalues|--|3.94405|3.95863|4.41331|4.42729|4.43933|Alpha|virt.|eigenvalues|--|4.44096|4.73471|4.74901|4.95581|4.97020|Beta|occ.|eigenvalues|--|-79.95727|-79.95122|-15.55827|-15.55793|-15.55371|Beta|occ.|eigenvalues|--|-15.55343|-11.26079|-11.26043|-11.25894|-11.25886|Beta|occ.|eigenvalues|--|-7.50078|-7.49352|-5.40328|-5.39263|-5.39053|Beta|occ.|eigenvalues|--|-5.38915|-5.38870|-5.37469|-1.24672|-1.23643|Beta|occ.|eigenvalues|--|-1.15013|-1.13881|-0.98813|-0.98127|-0.82844|Beta|occ.|eigenvalues|--|-0.82469|-0.79552|-0.77061|-0.68665|-0.66966|Beta|occ.|eigenvalues|--|-0.65727|-0.65036|-0.60781|-0.60196|-0.55138|Beta|occ.|eigenvalues|--|-0.54273|-0.54133|-0.53479|-0.52000|-0.51643|Beta|occ.|eigenvalues|--|-0.48105|-0.43399|-0.42603|-0.39048|-0.38766|Beta|occ.|eigenvalues|--|-0.35428|-0.25770|Beta|virt.|eigenvalues|--|0.06690|0.06810|0.07338|0.08050|0.09091|Beta|virt.|eigenvalues|--|0.09145|0.09453|0.10351|0.10674|0.11518|Beta|virt.|eigenvalues|--|0.11833|0.12757|0.13122|0.13272|0.14077|Beta|virt.|eigenvalues|--|0.14926|0.15096|0.16755|0.17181|0.17499|Beta|virt.|eigenvalues|--|0.18569|0.19868|0.20175|0.20438|0.20768|Beta|virt.|eigenvalues|--|0.21041|0.23330|0.24520|0.24647|0.25951|Beta|virt.|eigenvalues|--|0.26759|0.28183|0.28865|0.29529|0.31201|Beta|virt.|eigenvalues|--|0.31277|0.32410|0.32955|0.33541|0.33946|Beta|virt.|eigenvalues|--|0.34630|0.35239|0.36912|0.37713|0.39147|Beta|virt.|eigenvalues|--|0.39534|0.40032|0.41136|0.41626|0.42557|Beta|virt.|eigenvalues|--|0.44115|0.45250|0.45415|0.45969|0.46596|Beta|virt.|eigenvalues|--|0.47707|0.48699|0.50035|0.50335|0.53477|Beta|virt.|eigenvalues|--|0.54253|0.54808|0.57373|0.62748|0.66199|Beta|virt.|eigenvalues|--|0.67686|0.70630|0.71574|0.76530|0.78897|Beta|virt.|eigenvalues|--|0.81765|0.82383|0.84922|0.87376|0.88185|Beta|virt.|eigenvalues|--|0.89066|0.91666|0.92119|0.92993|0.94103|Beta|virt.|eigenvalues|--|0.94809|0.96095|0.97676|0.98077|1.00797|Beta|virt.|eigenvalues|--|1.05219|1.06321|1.14256|1.15897|1.16589|Beta|virt.|eigenvalues|--|1.17066|1.18393|1.19257|1.20896|1.22672|Beta|virt.|eigenvalues|--|1.24025|1.24812|1.25311|1.25543|1.25920|Beta|virt.|eigenvalues|--|1.31097|1.31405|1.32186|1.34128|1.35316|Beta|virt.|eigenvalues|--|1.35392|1.36567|1.36704|1.37434|1.37699|Beta|virt.|eigenvalues|--|1.37849|1.39599|1.43634|1.44931|1.48103|Beta|virt.|eigenvalues|--|1.51141|1.52447|1.52667|1.53865|1.61697|Beta|virt.|eigenvalues|--|1.63534|1.67735|1.68131|1.76581|1.80538|Beta|virt.|eigenvalues|--|1.81476|1.83542|1.96786|1.97380|2.05174|Beta|virt.|eigenvalues|--|2.06045|2.12907|2.16059|2.20715|2.21072|Beta|virt.|eigenvalues|--|2.32922|2.33513|2.33629|2.33898|2.39376|Beta|virt.|eigenvalues|--|2.39924|2.43251|2.45012|2.50818|2.51138|Beta|virt.|eigenvalues|--|2.52578|2.54184|2.63937|2.65541|2.66795|Beta|virt.|eigenvalues|--|2.67226|2.71236|2.72478|2.80304|2.81283|Beta|virt.|eigenvalues|--|2.83629|2.84452|2.88357|2.88907|3.02156|Beta|virt.|eigenvalues|--|3.05005|3.05883|3.06986|3.14816|3.19635|Beta|virt.|eigenvalues|--|3.94405|3.95863|4.41331|4.42729|4.43933|Beta|virt.|eigenvalues|--|4.44096|4.73471|4.74901|4.95581|4.97020|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|P|15.003985|-0.121718|-0.203042|-0.197085|0.008150|0.054697|2|P|-0.121718|15.003985|0.008150|0.054697|-0.203042|-0.197085|3|N|-0.203042|0.008150|8.028813|-0.086641|-0.000653|-0.000231|4|N|-0.197085|0.054697|-0.086641|7.979798|-0.000231|-0.022710|5|N|0.008150|-0.203042|-0.000653|-0.000231|8.028813|-0.086641|6|N|0.054697|-0.197085|-0.000231|-0.022710|-0.086641|7.979798|7|H|-0.006775|0.000193|0.287652|0.008631|0.000001|-0.000022|8|H|-0.017564|0.001567|0.004780|0.292516|-0.000242|0.002858|9|H|0.000193|-0.006775|0.000001|-0.000022|0.287652|0.008631|10|H|0.001567|-0.017564|-0.000242|0.002858|0.004780|0.292516|11|C|-0.019486|-0.009014|-0.098225|-0.044651|0.000625|0.001356|12|C|-0.064944|0.006227|0.031511|-0.003827|-0.000829|-0.002188|13|H|0.003368|0.000155|-0.062927|0.016006|0.000000|0.000014|14|H|0.001470|-0.000132|-0.034404|-0.010438|0.000000|-0.000025|15|H|0.013858|0.000136|0.001279|-0.096723|-0.000003|-0.000114|16|H|-0.002444|0.000367|0.013897|-0.040930|0.000003|0.000427|17|C|-0.009014|-0.019486|0.000625|0.001356|-0.098225|-0.044651|18|C|0.006227|-0.064944|-0.000829|-0.002188|0.031511|-0.003827|19|H|0.000155|0.003368|0.000000|0.000014|-0.062927|0.016006|20|H|-0.000132|0.001470|0.000000|-0.000025|-0.034404|-0.010438|21|H|0.000136|0.013858|-0.000003|-0.000114|0.001279|-0.096723|22|H|0.000367|-0.002444|0.000003|0.000427|0.013897|-0.040930|7|8|9|10|11|12|1|P|-0.006775|-0.017564|0.000193|0.001567|-0.019486|-0.064944|2|P|0.000193|0.001567|-0.006775|-0.017564|-0.009014|0.006227|3|N|0.287652|0.004780|0.000001|-0.000242|-0.098225|0.031511|4|N|0.008631|0.292516|-0.000022|0.002858|-0.044651|-0.003827|5|N|0.000001|-0.000242|0.287652|0.004780|0.000625|-0.000829|6|N|-0.000022|0.002858|0.008631|0.292516|0.001356|-0.002188|7|H|0.291580|-0.000033|0.000000|0.000000|0.002273|-0.014393|8|H|-0.000033|0.279723|0.000000|-0.000723|0.017960|-0.034634|9|H|0.000000|0.000000|0.291580|-0.000033|-0.000002|0.000006|10|H|0.000000|-0.000723|-0.000033|0.279723|-0.000750|-0.000036|11|C|0.002273|0.017960|-0.000002|-0.000750|5.587860|0.053759|12|C|-0.014393|-0.034634|0.000006|-0.000036|0.053759|5.481108|13|H|-0.001616|-0.000041|0.000000|0.000000|0.443213|-0.056300|14|H|0.000125|-0.000123|0.000000|0.000001|0.395530|-0.027996|15|H|-0.000036|0.000475|0.000000|0.000006|-0.059846|0.456594|16|H|-0.000078|-0.003233|0.000000|-0.000023|-0.060817|0.430974|17|C|-0.000002|-0.000750|0.002273|0.017960|-0.001213|0.000030|18|C|0.000006|-0.000036|-0.014393|-0.034634|0.000030|0.002167|19|H|0.000000|0.000000|-0.001616|-0.000041|0.000000|0.000000|20|H|0.000000|0.000001|0.000125|-0.000123|0.000001|0.000007|21|H|0.000000|0.000006|-0.000036|0.000475|-0.000042|0.000071|22|H|0.000000|-0.000023|-0.000078|-0.003233|0.000010|-0.000055|13|14|15|16|17|18|1|P|0.003368|0.001470|0.013858|-0.002444|-0.009014|0.006227|2|P|0.000155|-0.000132|0.000136|0.000367|-0.019486|-0.064944|3|N|-0.062927|-0.034404|0.001279|0.013897|0.000625|-0.000829|4|N|0.016006|-0.010438|-0.096723|-0.040930|0.001356|-0.002188|5|N|0.000000|0.000000|-0.000003|0.000003|-0.098225|0.031511|6|N|0.000014|-0.000025|-0.000114|0.000427|-0.044651|-0.003827|7|H|-0.001616|0.000125|-0.000036|-0.000078|-0.000002|0.000006|8|H|-0.000041|-0.000123|0.000475|-0.003233|-0.000750|-0.000036|9|H|0.000000|0.000000|0.000000|0.000000|0.002273|-0.014393|10|H|0.000000|0.000001|0.000006|-0.000023|0.017960|-0.034634|11|C|0.443213|0.395530|-0.059846|-0.060817|-0.001213|0.000030|12|C|-0.056300|-0.027996|0.456594|0.430974|0.000030|0.002167|13|H|0.502542|-0.033239|-0.003142|-0.000054|0.000000|0.000000|14|H|-0.033239|0.508336|0.003178|-0.001992|0.000001|0.000007|15|H|-0.003142|0.003178|0.541640|-0.040071|-0.000042|0.000071|16|H|-0.000054|-0.001992|-0.040071|0.510471|0.000010|-0.000055|17|C|0.000000|0.000001|-0.000042|0.000010|5.587860|0.053759|18|C|0.000000|0.000007|0.000071|-0.000055|0.053759|5.481108|19|H|0.000000|0.000000|0.000000|0.000000|0.443213|-0.056300|20|H|0.000000|0.000000|0.000000|0.000000|0.395530|-0.027996|21|H|0.000000|0.000000|0.000000|0.000000|-0.059846|0.456594|22|H|0.000000|0.000000|0.000000|0.000000|-0.060817|0.430974|19|20|21|22|1|P|0.000155|-0.000132|0.000136|0.000367|2|P|0.003368|0.001470|0.013858|-0.002444|3|N|0.000000|0.000000|-0.000003|0.000003|4|N|0.000014|-0.000025|-0.000114|0.000427|5|N|-0.062927|-0.034404|0.001279|0.013897|6|N|0.016006|-0.010438|-0.096723|-0.040930|7|H|0.000000|0.000000|0.000000|0.000000|8|H|0.000000|0.000001|0.000006|-0.000023|9|H|-0.001616|0.000125|-0.000036|-0.000078|10|H|-0.000041|-0.000123|0.000475|-0.003233|11|C|0.000000|0.000001|-0.000042|0.000010|12|C|0.000000|0.000007|0.000071|-0.000055|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|0.443213|0.395530|-0.059846|-0.060817|18|C|-0.056300|-0.027996|0.456594|0.430974|19|H|0.502542|-0.033239|-0.003142|-0.000054|20|H|-0.033239|0.508336|0.003178|-0.001992|21|H|-0.003142|0.003178|0.541640|-0.040071|22|H|-0.000054|-0.001992|-0.040071|0.510471|Mulliken|atomic|charges:|1|1|P|0.548032|2|P|0.548032|3|N|-0.889513|4|N|-0.850718|5|N|-0.889513|6|N|-0.850718|7|H|0.432492|8|H|0.457515|9|H|0.432492|10|H|0.457515|11|C|-0.208571|12|C|-0.257252|13|H|0.192023|14|H|0.199704|15|H|0.182739|16|H|0.193549|17|C|-0.208571|18|C|-0.257252|19|H|0.192023|20|H|0.199704|21|H|0.182739|22|H|0.193549|Sum|of|Mulliken|charges=|0.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.548032|2|P|0.548032|3|N|-0.457021|4|N|-0.393203|5|N|-0.457021|6|N|-0.393203|7|H|0.000000|8|H|0.000000|9|H|0.000000|10|H|0.000000|11|C|0.183156|12|C|0.119036|13|H|0.000000|14|H|0.000000|15|H|0.000000|16|H|0.000000|17|C|0.183156|18|C|0.119036|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|2.132786|0.000000|-0.474182|-0.504313|-0.004600|0.005720|2|P|0.000000|-2.132786|0.004600|-0.005720|0.474182|0.504313|3|N|-0.474182|0.004600|0.287940|0.120221|0.000000|-0.000928|4|N|-0.504313|-0.005720|0.120221|0.290348|0.000928|0.000000|5|N|-0.004600|0.474182|0.000000|0.000928|-0.287940|-0.120221|6|N|0.005720|0.504313|-0.000928|0.000000|-0.120221|-0.290348|7|H|-0.004982|-0.000021|0.009510|-0.000319|0.000000|0.000012|8|H|0.000688|0.001284|0.000711|-0.000922|-0.000053|-0.000177|9|H|0.000021|0.004982|0.000000|-0.000012|-0.009510|0.000319|10|H|-0.001284|-0.000688|0.000053|0.000177|-0.000711|0.000922|11|C|0.041142|0.003420|0.039015|-0.020356|-0.000177|-0.001619|12|C|-0.037879|-0.003748|-0.021967|0.039510|0.000111|0.002977|13|H|-0.000681|0.000019|-0.000301|-0.000439|0.000000|-0.000006|14|H|0.004578|-0.000045|-0.005765|-0.002151|0.000000|0.000053|15|H|0.014113|-0.000092|-0.007414|-0.003757|0.000000|-0.000052|16|H|-0.004703|0.000035|0.000349|-0.000444|0.000001|0.000056|17|C|-0.003420|-0.041142|0.000177|0.001619|-0.039015|0.020356|18|C|0.003748|0.037879|-0.000111|-0.002977|0.021967|-0.039510|19|H|-0.000019|0.000681|0.000000|0.000006|0.000301|0.000439|20|H|0.000045|-0.004578|0.000000|-0.000053|0.005765|0.002151|21|H|0.000092|-0.014113|0.000000|0.000052|0.007414|0.003757|22|H|-0.000035|0.004703|-0.000001|-0.000056|-0.000349|0.000444|7|8|9|10|11|12|1|P|-0.004982|0.000688|0.000021|-0.001284|0.041142|-0.037879|2|P|-0.000021|0.001284|0.004982|-0.000688|0.003420|-0.003748|3|N|0.009510|0.000711|0.000000|0.000053|0.039015|-0.021967|4|N|-0.000319|-0.000922|-0.000012|0.000177|-0.020356|0.039510|5|N|0.000000|-0.000053|-0.009510|-0.000711|-0.000177|0.000111|6|N|0.000012|-0.000177|0.000319|0.000922|-0.001619|0.002977|7|H|-0.002283|-0.000002|0.000000|0.000000|-0.006064|0.001135|8|H|-0.000002|-0.002851|0.000000|0.000000|-0.001645|0.000584|9|H|0.000000|0.000000|0.002283|0.000002|0.000000|0.000000|10|H|0.000000|0.000000|0.000002|0.002851|-0.000204|0.000076|11|C|-0.006064|-0.001645|0.000000|-0.000204|-0.082442|0.018883|12|C|0.001135|0.000584|0.000000|0.000076|0.018883|-0.001567|13|H|-0.000440|-0.000007|0.000000|0.000000|-0.002836|0.005453|14|H|0.000445|0.000024|0.000000|0.000000|0.007970|-0.006982|15|H|-0.000069|-0.000634|0.000000|-0.000001|-0.004500|0.000683|16|H|0.000015|0.000447|0.000000|0.000005|0.009607|-0.003446|17|C|0.000000|0.000204|0.006064|0.001645|0.000000|0.000650|18|C|0.000000|-0.000076|-0.001135|-0.000584|-0.000650|0.000000|19|H|0.000000|0.000000|0.000440|0.000007|0.000000|0.000000|20|H|0.000000|0.000000|-0.000445|-0.000024|0.000003|-0.000006|21|H|0.000000|0.000001|0.000069|0.000634|-0.000005|0.000034|22|H|0.000000|-0.000005|-0.000015|-0.000447|0.000006|-0.000059|13|14|15|16|17|18|1|P|-0.000681|0.004578|0.014113|-0.004703|-0.003420|0.003748|2|P|0.000019|-0.000045|-0.000092|0.000035|-0.041142|0.037879|3|N|-0.000301|-0.005765|-0.007414|0.000349|0.000177|-0.000111|4|N|-0.000439|-0.002151|-0.003757|-0.000444|0.001619|-0.002977|5|N|0.000000|0.000000|0.000000|0.000001|-0.039015|0.021967|6|N|-0.000006|0.000053|-0.000052|0.000056|0.020356|-0.039510|7|H|-0.000440|0.000445|-0.000069|0.000015|0.000000|0.000000|8|H|-0.000007|0.000024|-0.000634|0.000447|0.000204|-0.000076|9|H|0.000000|0.000000|0.000000|0.000000|0.006064|-0.001135|10|H|0.000000|0.000000|-0.000001|0.000005|0.001645|-0.000584|11|C|-0.002836|0.007970|-0.004500|0.009607|0.000000|-0.000650|12|C|0.005453|-0.006982|0.000683|-0.003446|0.000650|0.000000|13|H|0.002097|-0.001360|0.000387|-0.000093|0.000000|0.000000|14|H|-0.001360|0.008213|-0.000244|0.000135|-0.000003|0.000006|15|H|0.000387|-0.000244|0.007536|-0.000506|0.000005|-0.000034|16|H|-0.000093|0.000135|-0.000506|-0.003456|-0.000006|0.000059|17|C|0.000000|-0.000003|0.000005|-0.000006|0.082442|-0.018883|18|C|0.000000|0.000006|-0.000034|0.000059|-0.018883|0.001567|19|H|0.000000|0.000000|0.000000|0.000000|0.002836|-0.005453|20|H|0.000000|0.000000|0.000000|0.000000|-0.007970|0.006982|21|H|0.000000|0.000000|0.000000|0.000000|0.004500|-0.000683|22|H|0.000000|0.000000|0.000000|0.000000|-0.009607|0.003446|19|20|21|22|1|P|-0.000019|0.000045|0.000092|-0.000035|2|P|0.000681|-0.004578|-0.014113|0.004703|3|N|0.000000|0.000000|0.000000|-0.000001|4|N|0.000006|-0.000053|0.000052|-0.000056|5|N|0.000301|0.005765|0.007414|-0.000349|6|N|0.000439|0.002151|0.003757|0.000444|7|H|0.000000|0.000000|0.000000|0.000000|8|H|0.000000|0.000000|0.000001|-0.000005|9|H|0.000440|-0.000445|0.000069|-0.000015|10|H|0.000007|-0.000024|0.000634|-0.000447|11|C|0.000000|0.000003|-0.000005|0.000006|12|C|0.000000|-0.000006|0.000034|-0.000059|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|0.002836|-0.007970|0.004500|-0.009607|18|C|-0.005453|0.006982|-0.000683|0.003446|19|H|-0.002097|0.001360|-0.000387|0.000093|20|H|0.001360|-0.008213|0.000244|-0.000135|21|H|-0.000387|0.000244|-0.007536|0.000506|22|H|0.000093|-0.000135|0.000506|0.003456|Mulliken|atomic|spin|densities:|1|1|P|1.166834|2|P|-1.166834|3|N|-0.048094|4|N|-0.088658|5|N|0.048094|6|N|0.088658|7|H|-0.003063|8|H|-0.002428|9|H|0.003063|10|H|0.002428|11|C|-0.000452|12|C|-0.005559|13|H|0.001792|14|H|0.004873|15|H|0.005422|16|H|-0.001947|17|C|0.000452|18|C|0.005559|19|H|-0.001792|20|H|-0.004873|21|H|-0.005422|22|H|0.001947|Sum|of|Mulliken|spin|densities=|0.00000|Electronic|spatial|extent|(au):|<R**2>=|3250.0397|Charge=|0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|2.2143|Tot=|2.2143|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-79.9551|YY=|-55.3803|ZZ=|-76.0042|XY=|6.4510|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-9.5086|YY=|15.0662|ZZ=|-5.5577|XY=|6.4510|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|11.0290|XYY=|0.0000|XXY=|0.0000|XXZ=|10.0923|XZZ=|0.0000|YZZ=|0.0000|YYZ=|-5.8905|XYZ=|3.0134|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-226.1793|YYYY=|-3134.8229|ZZZZ=|-540.5312|XXXY=|-36.0891|XXXZ=|0.0000|YYYX=|24.9317|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-695.8696|XXZZ=|-134.8061|YYZZ=|-627.9359|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|-22.2384|N-N=|6.971404286424D+02|E-N=-3.897679407311D+03|KE=|1.056619270127D+03 (?A)|(?A)|(B)|(B)|(B)|(B)|(?B)|(?B)|(?B)|(?B)|(?A)|(?A)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?D)|(?D)|(?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) (?A)|(?A)|(B)|(B)|(B)|(B)|(?B)|(?B)|(?B)|(?B)|(?A)|(?A)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?D)|(?D)|(?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) (?A)|(?A)|(B)|(B)|(B)|(B)|(?B)|(?B)|(?B)|(?B)|(?A)|(?A)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?D)|(?D)|(?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) (?A)|(?A)|(B)|(B)|(B)|(B)|(?B)|(?B)|(?B)|(?B)|(?A)|(?A)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?D)|(?D)|(?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) GINC-CL010 CPYE 2011-12-20T00:00:00.000 1 PEtAm2_bis_C2_4_PPrelaxedscan 0 1 N1P=1.7091285 N2P=1.71787355 H1CN=0.99614688 H2CN=0.99979698 C1N=1.45893571 C2N=1.45627806 H1AC=1.08378048 H1BC=1.08566342 H2AC=1.09002306 H2BC=1.08392048 N1PX=163.02545626 N2PX=80.32984391 H1CNP=118.49238705 H2CNP=116.8785708 C1NP=114.72494819 C2NP=112.10778149 H1ACN=110.80258229 H1BCN=109.99641824 H2ACN=111.83275936 H2BCN=110.56202712 N1PXX=229.63280038 N2PXX=-74.78789742 H1CNPX=-157.39405327 H2CNPX=31.57659639 C1NPX=57.42270161 C2NPX=-191.25942271 H1ACNP=139.41862589 H1BCNP=-100.99615024 H2ACNP=-80.56716334 H2BCNP=158.49685577 P1X=1.9 Version=AM64L-G03RevD.02 HF=-1057.6661053 S2=1.036174 S2-1=0. S2A=0.29562 RMSD=9.135e-09 RMSF=4.078e-04 Thermal=0. Dipole=0.,0.8711802,0. PG=C02 [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 N2PXX 0 5 N1P 1 N1PX 4 N1PXX 0 5 N2P 1 N2PX 4 N2PXX 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 20-Dec-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:-.3817,1.9632,-1.0825;.3817,-1.9632,-1.0825;-1.1452,3.4634,-.7285;.0118,1.739,.5739;1.1452,-3.4634,-.7285;-.0118,-1.739,.5739;-.8779,4.2297,-1.3095;.7384,1.0884,.7928;.8779,-4.2297,-1.3095;-.7384,-1.0884,.7928;-1.1708,3.7603,.7023;-.0118,2.9786,1.3346;-1.0848,4.8272,.8696;-2.1133,3.4267,1.1235;.9204,3.5354,1.2359;-.1819,2.779,2.3867;1.1708,-3.7603,.7023;.0118,-2.9786,1.3346;1.0848,-4.8272,.8696;2.1133,-3.4267,1.1235;-.9204,-3.5354,1.2359;.1819,-2.779,2.3867; mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PEtAm2_bis_C2_4_PPrelaxedscan.chk #N uhf/6-31+g* Opt=(CalcFC,z-matrix) SCF=XQC guess=(mix,always) 1/10=4,18=40,38=1/1,3 2/17=6,18=5,29=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 PEtAm2_bis_C2_4_PPrelaxedscan 0 1 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 41 100 Berny optimization. local minimum Step number 41 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2.4595663 0.3471052 0.3162445 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:.0086,2,-1.1032;-.0086,-2,-1.1032;-.3797,3.6,-.647;.3797,1.6275,.5326;.3797,-3.6,-.647;-.3797,-1.6275,.5326;-.2233,4.335,-1.3007;.9304,.8086,.6944;.2233,-4.335,-1.3007;-.9304,-.8086,.6944;-.1643,3.903,.7635;.7671,2.8107,1.2883;.2664,4.8902,.8839;-1.1091,3.8778,1.2978;1.8078,3.0822,1.1109;.6326,2.6448,2.351;.1643,-3.903,.7635;-.7671,-2.8107,1.2883;-.2664,-4.8902,.8839;1.1091,-3.8778,1.2978;-1.8078,-3.0822,1.1109;-.6326,-2.6448,2.351; 2.4616680 0.3544546 0.3234318 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 (A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(?A) (?A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B) 1.0367 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 98.996 -6.337 123.386 0.000 0.000 113.969 91.731 -2.436 97.205 0.000 0.000 98.972 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 0.17431 -0.17431 0.04347 0.08008 -0.04347 -0.08008 0.00595 -0.00101 -0.00595 0.00101 -0.00375 -0.00260 -0.00012 0.00128 0.00145 -0.00032 0.00375 0.00260 0.00012 -0.00128 -0.00145 0.00032 157.84618 -157.84618 7.02225 12.93671 -7.02225 -12.93671 13.28761 -2.25270 -13.28761 2.25270 -2.10701 -1.45952 -0.26784 2.86734 3.24852 -0.70831 2.10701 1.45952 0.26784 -2.86734 -3.24852 0.70831 56.32344 -56.32344 2.50571 4.61614 -2.50571 -4.61614 4.74135 -0.80382 -4.74135 0.80382 -0.75183 -0.52079 -0.09557 1.02314 1.15915 -0.25274 0.75183 0.52079 0.09557 -1.02314 -1.15915 0.25274 52.65182 -52.65182 2.34237 4.31522 -2.34237 -4.31522 4.43227 -0.75142 -4.43227 0.75142 -0.70282 -0.48684 -0.08934 0.95644 1.08359 -0.23627 0.70282 0.48684 0.08934 -0.95644 -1.08359 0.23627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 1.498223 -1.498223 0.202295 0.168485 -0.202295 -0.168485 -0.011178 0.008012 0.011178 -0.008012 -0.003878 -0.007366 -0.002233 -0.001223 -0.001865 -0.002657 0.003878 0.007366 0.002233 0.001223 0.001865 0.002657 -0.330330 0.330330 -0.097101 -0.063076 0.097101 0.063076 0.013184 -0.002093 -0.013184 0.002093 0.002936 0.003885 0.001236 -0.002001 -0.001002 -0.003186 -0.002936 -0.003885 -0.001236 0.002001 0.001002 0.003186 -1.167893 1.167893 -0.105195 -0.105408 0.105195 0.105408 -0.002006 -0.005919 0.002006 0.005919 0.000941 0.003481 0.000997 0.003224 0.002867 0.005843 -0.000941 -0.003481 -0.000997 -0.003224 -0.002867 -0.005843 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 1.544211 -1.544211 0.068499 0.165717 -0.068499 -0.165717 -0.003380 -0.014403 0.003380 0.014403 -0.002604 -0.005662 -0.000829 -0.002661 0.002355 0.000275 0.002604 0.005662 0.000829 0.002661 -0.002355 -0.000275 -0.565257 -0.565257 0.022973 -0.095036 0.022973 -0.095036 0.000003 0.009075 0.000003 0.009075 -0.001827 0.001825 -0.000565 -0.003776 0.003123 -0.000184 -0.001827 0.001825 -0.000565 -0.003776 0.003123 -0.000184 -0.450177 -0.450177 0.011820 -0.056244 0.011820 -0.056244 -0.013947 -0.013586 -0.013947 -0.013586 0.004831 0.005952 0.004270 0.003266 0.004113 0.003059 0.004831 0.005952 0.004270 0.003266 0.004113 0.003059 -0.1353 0.5529 0.8222 -0.5091 0.6732 -0.5364 0.85 0.4911 -0.1904 -1.3776 -1.1394 2.517 -297.817 -246.317 544.134 -106.269 -87.892 194.161 -99.341 -82.162 181.504 1 P 31 0.85 0.4911 0.1904 -0.5091 0.6732 0.5364 0.1353 -0.5529 0.8222 -2.517 1.1394 1.3776 -544.134 246.317 297.817 -194.161 87.892 106.269 -181.504 82.162 99.341 2 P 31 -0.1331 0.811 -0.5698 -0.1841 0.5446 0.8182 0.9739 0.2138 0.0768 -0.1166 -0.1025 0.2191 -4.499 -3.953 8.452 -1.605 -1.411 3.016 -1.501 -1.319 2.819 3 N 14 -0.3502 0.8723 0.3414 0.3896 -0.1958 0.8999 0.8518 0.4482 -0.2713 -0.1516 -0.1343 0.2859 -5.848 -5.18 11.028 -2.087 -1.848 3.935 -1.951 -1.728 3.679 4 N 14 0.9739 0.2138 -0.0768 0.1841 -0.5446 0.8182 -0.1331 0.811 0.5698 -0.2191 0.1025 0.1166 -8.452 3.953 4.499 -3.016 1.411 1.605 -2.819 1.319 1.501 5 N 14 0.8518 0.4482 0.2713 -0.3896 0.1958 0.8999 -0.3502 0.8723 -0.3414 -0.2859 0.1343 0.1516 -11.028 5.18 5.848 -3.935 1.848 2.087 -3.679 1.728 1.951 6 N 14 0.8081 0.3579 0.4677 -0.5823 0.3666 0.7256 -0.0883 0.8588 -0.5047 -0.0127 -0.0091 0.0217 -6.762 -4.831 11.593 -2.413 -1.724 4.137 -2.256 -1.611 3.867 7 H 1 0.1595 0.7172 0.6784 0.7059 0.3975 -0.5862 0.6901 -0.5724 0.4429 -0.0181 -0.0076 0.0258 -9.683 -4.073 13.756 -3.455 -1.454 4.909 -3.23 -1.359 4.589 8 H 1 -0.0883 0.8588 0.5047 0.5823 -0.3666 0.7256 0.8081 0.3579 -0.4677 -0.0217 0.0091 0.0127 -11.593 4.831 6.762 -4.137 1.724 2.413 -3.867 1.611 2.256 9 H 1 0.6901 -0.5724 -0.4429 0.7059 0.3975 0.5862 0.1595 0.7172 -0.6784 -0.0258 0.0076 0.0181 -13.756 4.073 9.683 -4.909 1.454 3.455 -4.589 1.359 3.23 10 H 1 0.9575 0.2797 0.0698 0.1168 -0.5976 0.7932 -0.2636 0.7514 0.6049 -0.0048 -0.003 0.0077 -0.64 -0.398 1.038 -0.228 -0.142 0.371 -0.214 -0.133 0.346 11 C 13 0.8494 0.4411 -0.2898 0.4962 -0.4806 0.723 -0.1796 0.7579 0.6271 -0.0109 8.0E-4 0.0102 -1.466 0.104 1.362 -0.523 0.037 0.486 -0.489 0.035 0.454 12 C 13 0.2009 0.6993 -0.686 0.9714 -0.0517 0.2317 -0.1265 0.7129 0.6897 -0.0032 -0.0023 0.0055 -1.703 -1.24 2.942 -0.608 -0.442 1.05 -0.568 -0.414 0.981 13 H 1 0.6535 0.7569 -6.0E-4 0.589 -0.5081 0.6284 -0.4753 0.4111 0.7779 -0.0043 -0.003 0.0073 -2.295 -1.577 3.872 -0.819 -0.563 1.382 -0.766 -0.526 1.292 14 H 1 -0.6146 0.7672 -0.1835 0.6818 0.3996 -0.6127 0.3968 0.5017 0.7687 -0.0039 -0.0033 0.0072 -2.066 -1.756 3.822 -0.737 -0.627 1.364 -0.689 -0.586 1.275 15 H 1 -0.2028 0.9356 -0.289 0.9792 0.1968 -0.05 -0.0101 0.2931 0.956 -0.0042 -0.0026 0.0068 -2.236 -1.383 3.619 -0.798 -0.494 1.291 -0.746 -0.461 1.207 16 H 1 -0.2636 0.7514 -0.6049 -0.1168 0.5976 0.7932 0.9575 0.2797 -0.0698 -0.0077 0.003 0.0048 -1.038 0.398 0.64 -0.371 0.142 0.228 -0.346 0.133 0.214 17 C 13 -0.1796 0.7579 -0.6271 -0.4962 0.4806 0.723 0.8494 0.4411 0.2898 -0.0102 -8.0E-4 0.0109 -1.362 -0.104 1.466 -0.486 -0.037 0.523 -0.454 -0.035 0.489 18 C 13 -0.1265 0.7129 -0.6897 0.9714 -0.0517 -0.2317 0.2009 0.6993 0.686 -0.0055 0.0023 0.0032 -2.942 1.24 1.703 -1.05 0.442 0.608 -0.981 0.414 0.568 19 H 1 0.4753 -0.4111 0.7779 -0.589 0.5081 0.6284 0.6535 0.7569 6.0E-4 -0.0073 0.003 0.0043 -3.872 1.577 2.295 -1.382 0.563 0.819 -1.292 0.526 0.766 20 H 1 -0.3968 -0.5017 0.7687 0.6818 0.3996 0.6127 -0.6146 0.7672 0.1835 -0.0072 0.0033 0.0039 -3.822 1.756 2.066 -1.364 0.627 0.737 -1.275 0.586 0.689 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 0.001651490 0.000040032 0.000039859 -0.001651490 0.000040032 -0.000039859 -0.000474871 0.000812408 0.000330608 -0.000412720 -0.000795453 -0.000820365 0.000474871 0.000812408 -0.000330608 0.000412720 -0.000795453 0.000820365 -0.000141048 -0.000262276 -0.000344938 0.000163506 0.000158155 -0.000021234 0.000141048 -0.000262276 0.000344938 -0.000163506 0.000158155 0.000021234 -0.001767311 0.001379169 0.002276248 0.002069654 -0.001470087 -0.001566759 -0.000159750 0.000134258 0.000050670 -0.000158254 0.000025460 0.000076332 -0.000110844 0.000109189 0.000044700 0.000306406 -0.000130854 -0.000378175 0.001767311 0.001379169 -0.002276248 -0.002069654 -0.001470087 0.001566759 0.000159750 0.000134258 -0.000050670 0.000158254 0.000025460 -0.000076332 0.000110844 0.000109189 -0.000044700 -0.000306406 -0.000130854 0.000378175 0.002276248 0.000869089 1.0362 1.0367 1.0356 1.0367 1.0367 1.0368 1.0367 1.0366 1.0366 1.0367 1.0366 1.0366 1.0367 1.0366 1.0366 1.0365 1.0366 1.0365 1.0365 1.0365 1.0365 1.0365 1.0366 1.0365 1.0365 1.0366 1.0366 1.0365 1.0365 1.0365 1.0365 1.0365 1.0365 1.0365 1.0365 1.0365 1.0365 1.0365 1.0365 17 -1057.66679730 1.0365 1.0365 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 0.16629 -0.16629 0.05443 0.06947 -0.05443 -0.06947 0.00053 -0.00107 -0.00053 0.00107 -0.00487 0.00029 0.00049 0.00222 0.00085 -0.00063 0.00487 -0.00029 -0.00049 -0.00222 -0.00085 0.00063 150.58318 -150.58318 8.79301 11.22353 -8.79301 -11.22353 1.18034 -2.38832 -1.18034 2.38832 -2.73913 0.16218 1.10059 4.97169 1.89961 -1.40454 2.73913 -0.16218 -1.10059 -4.97169 -1.89961 1.40454 53.73182 -53.73182 3.13756 4.00483 -3.13756 -4.00483 0.42118 -0.85221 -0.42118 0.85221 -0.97739 0.05787 0.39272 1.77402 0.67783 -0.50117 0.97739 -0.05787 -0.39272 -1.77402 -0.67783 0.50117 50.22914 -50.22914 2.93303 3.74377 -2.93303 -3.74377 0.39372 -0.79666 -0.39372 0.79666 -0.91368 0.05410 0.36712 1.65838 0.63364 -0.46850 0.91368 -0.05410 -0.36712 -1.65838 -0.63364 0.46850 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 2.028550 -2.028550 0.296145 0.186066 -0.296145 -0.186066 -0.011483 0.000828 0.011483 -0.000828 -0.004131 -0.010482 -0.002256 -0.003024 -0.000006 -0.002492 0.004131 0.010482 0.002256 0.003024 0.000006 0.002492 -0.886393 0.886393 -0.147455 -0.112548 0.147455 0.112548 0.013296 0.003873 -0.013296 -0.003873 0.002999 0.006834 0.001041 -0.001192 -0.002890 -0.003572 -0.002999 -0.006834 -0.001041 0.001192 0.002890 0.003572 -1.142157 1.142157 -0.148690 -0.073518 0.148690 0.073518 -0.001813 -0.004701 0.001813 0.004701 0.001132 0.003647 0.001215 0.004216 0.002896 0.006065 -0.001132 -0.003647 -0.001215 -0.004216 -0.002896 -0.006065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.974126 -0.974126 0.018976 0.068132 -0.018976 -0.068132 -0.002491 -0.013888 0.002491 0.013888 -0.000321 -0.002876 0.000446 -0.001909 0.002456 0.000303 0.000321 0.002876 -0.000446 0.001909 -0.002456 -0.000303 -0.687338 -0.687338 -0.033773 -0.113746 -0.033773 -0.113746 0.000446 0.004370 0.000446 0.004370 -0.001464 0.003784 0.001137 -0.002322 0.004536 0.001133 -0.001464 0.003784 0.001137 -0.002322 0.004536 0.001133 -0.317446 -0.317446 0.003310 -0.032731 0.003310 -0.032731 -0.018558 -0.014172 -0.018558 -0.014172 0.005523 0.007124 0.004608 0.003962 0.002827 0.002272 0.005523 0.007124 0.004608 0.003962 0.002827 0.002272 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0187 0.5323 0.8464 -0.3533 0.7954 -0.4925 0.9353 0.2898 -0.2029 -1.357 -1.1225 2.4795 -293.355 -242.677 536.031 -104.676 -86.593 191.269 -97.853 -80.948 178.801 1 P 31 0.9353 0.2898 0.2029 -0.3533 0.7954 0.4925 -0.0187 -0.5323 0.8464 -2.4795 1.1225 1.357 -536.031 242.677 293.355 -191.269 86.593 104.676 -178.801 80.948 97.853 2 P 31 0.085 -0.5898 0.803 0.0106 0.8064 0.5912 0.9963 0.0417 -0.0748 -0.1547 -0.1448 0.2995 -5.966 -5.584 11.55 -2.129 -1.992 4.121 -1.99 -1.863 3.853 3 N 14 -0.0351 0.8974 0.4397 0.4031 -0.3899 0.8279 0.9145 0.2063 -0.3481 -0.1312 -0.1135 0.2447 -5.062 -4.377 9.439 -1.806 -1.562 3.368 -1.688 -1.46 3.148 4 N 14 0.9963 0.0417 0.0748 0.0106 0.8064 -0.5912 -0.085 0.5898 0.803 -0.2995 0.1448 0.1547 -11.55 5.584 5.966 -4.121 1.992 2.129 -3.853 1.863 1.99 5 N 14 0.9145 0.2063 0.3481 -0.4031 0.3899 0.8279 -0.0351 0.8974 -0.4397 -0.2447 0.1135 0.1312 -9.439 4.377 5.062 -3.368 1.562 1.806 -3.148 1.46 1.688 6 N 14 0.3197 0.5439 0.7759 0.9455 -0.1297 -0.2986 -0.0618 0.8291 -0.5557 -0.0146 -0.0113 0.0259 -7.811 -6.02 13.83 -2.787 -2.148 4.935 -2.605 -2.008 4.613 7 H 1 0.3659 0.6747 0.641 0.7619 0.1783 -0.6226 -0.5343 0.7162 -0.4489 -0.0171 -0.006 0.0231 -9.136 -3.197 12.333 -3.26 -1.141 4.401 -3.047 -1.066 4.114 8 H 1 -0.0618 0.8291 0.5557 0.9455 -0.1297 0.2986 -0.3197 -0.5439 0.7759 -0.0259 0.0113 0.0146 -13.83 6.02 7.811 -4.935 2.148 2.787 -4.613 2.008 2.605 9 H 1 -0.5343 0.7162 0.4489 0.7619 0.1783 0.6226 0.3659 0.6747 -0.641 -0.0231 0.006 0.0171 -12.333 3.197 9.136 -4.401 1.141 3.26 -4.114 1.066 3.047 10 H 1 0.8228 -0.3037 0.4804 -0.5595 -0.5815 0.5906 -0.1 0.7547 0.6484 -0.0049 -0.0029 0.0078 -0.653 -0.392 1.045 -0.233 -0.14 0.373 -0.218 -0.131 0.349 11 C 13 0.9119 0.2531 -0.323 0.4103 -0.5732 0.7093 0.0056 0.7793 0.6266 -0.0126 1.0E-4 0.0125 -1.693 0.011 1.683 -0.604 0.004 0.601 -0.565 0.004 0.561 12 C 13 -0.352 -0.6379 0.685 0.9259 -0.3444 0.1551 0.137 0.6888 0.7119 -0.0037 -0.0022 0.0059 -1.953 -1.19 3.144 -0.697 -0.425 1.122 -0.652 -0.397 1.049 13 H 1 0.8208 0.5698 -0.0416 -0.4988 0.6791 -0.5385 -0.2785 0.4628 0.8416 -0.0042 -0.0029 0.0072 -2.258 -1.564 3.822 -0.806 -0.558 1.364 -0.753 -0.522 1.275 14 H 1 -0.4207 0.9028 -0.0893 0.7113 0.2671 -0.6501 0.5631 0.337 0.7546 -0.0043 -0.0032 0.0075 -2.302 -1.723 4.025 -0.821 -0.615 1.436 -0.768 -0.575 1.343 15 H 1 -0.0332 0.9761 -0.2148 0.9915 0.005 -0.1304 0.1262 0.2173 0.9679 -0.0041 -0.0026 0.0067 -2.178 -1.408 3.587 -0.777 -0.503 1.28 -0.727 -0.47 1.196 16 H 1 -0.1 0.7547 -0.6484 0.5595 0.5815 0.5906 0.8228 -0.3037 -0.4804 -0.0078 0.0029 0.0049 -1.045 0.392 0.653 -0.373 0.14 0.233 -0.349 0.131 0.218 17 C 13 0.0056 0.7793 -0.6266 -0.4103 0.5732 0.7093 0.9119 0.2531 0.323 -0.0125 -1.0E-4 0.0126 -1.683 -0.011 1.693 -0.601 -0.004 0.604 -0.561 -0.004 0.565 18 C 13 -0.137 -0.6888 0.7119 0.9259 -0.3444 -0.1551 0.352 0.6379 0.685 -0.0059 0.0022 0.0037 -3.144 1.19 1.953 -1.122 0.425 0.697 -1.049 0.397 0.652 19 H 1 0.2785 -0.4628 0.8416 -0.4988 0.6791 0.5385 0.8208 0.5698 0.0416 -0.0072 0.0029 0.0042 -3.822 1.564 2.258 -1.364 0.558 0.806 -1.275 0.522 0.753 20 H 1 -0.5631 -0.337 0.7546 0.7113 0.2671 0.6501 -0.4207 0.9028 0.0893 -0.0075 0.0032 0.0043 -4.025 1.723 2.302 -1.436 0.615 0.821 -1.343 0.575 0.768 21 H 1 (?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?D)|(?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)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?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)|(?D)|(?D)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?E)|(?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|--|-79.95854|-79.95235|-15.56020|-15.55809|-15.55519|Alpha|occ.|eigenvalues|--|-15.55470|-11.26116|-11.26094|-11.26029|-11.26020|Alpha|occ.|eigenvalues|--|-7.50215|-7.49472|-5.40487|-5.39391|-5.39176|Alpha|occ.|eigenvalues|--|-5.39030|-5.38983|-5.37575|-1.24642|-1.23654|Alpha|occ.|eigenvalues|--|-1.15116|-1.14069|-0.98649|-0.97966|-0.83021|Alpha|occ.|eigenvalues|--|-0.82717|-0.79426|-0.76766|-0.68488|-0.66887|Alpha|occ.|eigenvalues|--|-0.65713|-0.65024|-0.61381|-0.60684|-0.55209|Alpha|occ.|eigenvalues|--|-0.54262|-0.53936|-0.53235|-0.52205|-0.51775|Alpha|occ.|eigenvalues|--|-0.47516|-0.42985|-0.42476|-0.39308|-0.38956|Alpha|occ.|eigenvalues|--|-0.35808|-0.26440|Alpha|virt.|eigenvalues|--|0.06598|0.06778|0.07383|0.08073|0.08940|Alpha|virt.|eigenvalues|--|0.09126|0.09442|0.10162|0.10468|0.11280|Alpha|virt.|eigenvalues|--|0.11507|0.12768|0.13232|0.13317|0.13637|Alpha|virt.|eigenvalues|--|0.14770|0.14927|0.16457|0.17215|0.17542|Alpha|virt.|eigenvalues|--|0.18440|0.19351|0.20100|0.20169|0.20848|Alpha|virt.|eigenvalues|--|0.21035|0.22595|0.24060|0.24880|0.26098|Alpha|virt.|eigenvalues|--|0.26391|0.28194|0.28398|0.29295|0.30350|Alpha|virt.|eigenvalues|--|0.30963|0.32493|0.32710|0.33712|0.33787|Alpha|virt.|eigenvalues|--|0.34435|0.34812|0.36670|0.37387|0.38709|Alpha|virt.|eigenvalues|--|0.38858|0.40164|0.40837|0.41424|0.42386|Alpha|virt.|eigenvalues|--|0.44152|0.45013|0.45229|0.46313|0.46524|Alpha|virt.|eigenvalues|--|0.47754|0.48137|0.49715|0.50106|0.52271|Alpha|virt.|eigenvalues|--|0.53761|0.54187|0.57410|0.61364|0.64778|Alpha|virt.|eigenvalues|--|0.67150|0.70041|0.71195|0.75586|0.77895|Alpha|virt.|eigenvalues|--|0.81775|0.83125|0.85090|0.87006|0.88154|Alpha|virt.|eigenvalues|--|0.88383|0.90089|0.91490|0.93060|0.93751|Alpha|virt.|eigenvalues|--|0.95081|0.96492|0.97360|0.97971|1.00494|Alpha|virt.|eigenvalues|--|1.04871|1.05752|1.13974|1.15392|1.15877|Alpha|virt.|eigenvalues|--|1.17171|1.17834|1.18929|1.20280|1.22880|Alpha|virt.|eigenvalues|--|1.24071|1.24685|1.24862|1.25823|1.27399|Alpha|virt.|eigenvalues|--|1.28999|1.31629|1.32865|1.34352|1.34982|Alpha|virt.|eigenvalues|--|1.35113|1.36196|1.36512|1.36872|1.37473|Alpha|virt.|eigenvalues|--|1.37786|1.38929|1.43680|1.44480|1.47319|Alpha|virt.|eigenvalues|--|1.47935|1.48665|1.52726|1.53850|1.62571|Alpha|virt.|eigenvalues|--|1.63998|1.67869|1.68602|1.76991|1.79448|Alpha|virt.|eigenvalues|--|1.82480|1.84052|1.93975|1.94316|2.04506|Alpha|virt.|eigenvalues|--|2.05356|2.11632|2.14266|2.19683|2.20257|Alpha|virt.|eigenvalues|--|2.33017|2.33393|2.34389|2.34998|2.39843|Alpha|virt.|eigenvalues|--|2.40314|2.41644|2.43162|2.51391|2.51921|Alpha|virt.|eigenvalues|--|2.53422|2.55186|2.65146|2.66002|2.66436|Alpha|virt.|eigenvalues|--|2.67173|2.69531|2.70348|2.79860|2.80731|Alpha|virt.|eigenvalues|--|2.84465|2.85098|2.86401|2.87242|3.01630|Alpha|virt.|eigenvalues|--|3.03455|3.05341|3.06834|3.14595|3.18489|Alpha|virt.|eigenvalues|--|3.94357|3.95726|4.40538|4.41783|4.42607|Alpha|virt.|eigenvalues|--|4.43423|4.73939|4.74587|4.94743|4.95809|Beta|occ.|eigenvalues|--|-79.95854|-79.95235|-15.56020|-15.55809|-15.55519|Beta|occ.|eigenvalues|--|-15.55470|-11.26116|-11.26094|-11.26029|-11.26020|Beta|occ.|eigenvalues|--|-7.50215|-7.49472|-5.40487|-5.39391|-5.39176|Beta|occ.|eigenvalues|--|-5.39030|-5.38983|-5.37575|-1.24642|-1.23654|Beta|occ.|eigenvalues|--|-1.15116|-1.14069|-0.98649|-0.97966|-0.83021|Beta|occ.|eigenvalues|--|-0.82717|-0.79426|-0.76766|-0.68488|-0.66887|Beta|occ.|eigenvalues|--|-0.65713|-0.65024|-0.61381|-0.60684|-0.55209|Beta|occ.|eigenvalues|--|-0.54262|-0.53936|-0.53235|-0.52205|-0.51775|Beta|occ.|eigenvalues|--|-0.47516|-0.42985|-0.42476|-0.39308|-0.38956|Beta|occ.|eigenvalues|--|-0.35808|-0.26440|Beta|virt.|eigenvalues|--|0.06598|0.06778|0.07383|0.08073|0.08940|Beta|virt.|eigenvalues|--|0.09126|0.09442|0.10162|0.10468|0.11280|Beta|virt.|eigenvalues|--|0.11507|0.12768|0.13232|0.13317|0.13637|Beta|virt.|eigenvalues|--|0.14770|0.14927|0.16457|0.17215|0.17542|Beta|virt.|eigenvalues|--|0.18440|0.19351|0.20100|0.20169|0.20848|Beta|virt.|eigenvalues|--|0.21035|0.22595|0.24060|0.24880|0.26098|Beta|virt.|eigenvalues|--|0.26391|0.28194|0.28398|0.29295|0.30350|Beta|virt.|eigenvalues|--|0.30963|0.32493|0.32710|0.33712|0.33787|Beta|virt.|eigenvalues|--|0.34435|0.34812|0.36670|0.37387|0.38709|Beta|virt.|eigenvalues|--|0.38858|0.40164|0.40837|0.41424|0.42386|Beta|virt.|eigenvalues|--|0.44152|0.45013|0.45229|0.46313|0.46524|Beta|virt.|eigenvalues|--|0.47754|0.48137|0.49715|0.50106|0.52271|Beta|virt.|eigenvalues|--|0.53761|0.54187|0.57410|0.61364|0.64778|Beta|virt.|eigenvalues|--|0.67150|0.70041|0.71195|0.75586|0.77895|Beta|virt.|eigenvalues|--|0.81775|0.83125|0.85090|0.87006|0.88154|Beta|virt.|eigenvalues|--|0.88383|0.90089|0.91490|0.93060|0.93751|Beta|virt.|eigenvalues|--|0.95081|0.96492|0.97360|0.97971|1.00494|Beta|virt.|eigenvalues|--|1.04871|1.05752|1.13974|1.15392|1.15877|Beta|virt.|eigenvalues|--|1.17171|1.17834|1.18929|1.20280|1.22880|Beta|virt.|eigenvalues|--|1.24071|1.24685|1.24862|1.25823|1.27399|Beta|virt.|eigenvalues|--|1.28999|1.31629|1.32865|1.34352|1.34982|Beta|virt.|eigenvalues|--|1.35113|1.36196|1.36512|1.36872|1.37473|Beta|virt.|eigenvalues|--|1.37786|1.38929|1.43680|1.44480|1.47319|Beta|virt.|eigenvalues|--|1.47935|1.48665|1.52726|1.53850|1.62571|Beta|virt.|eigenvalues|--|1.63998|1.67869|1.68602|1.76991|1.79448|Beta|virt.|eigenvalues|--|1.82480|1.84052|1.93975|1.94316|2.04506|Beta|virt.|eigenvalues|--|2.05356|2.11632|2.14266|2.19683|2.20257|Beta|virt.|eigenvalues|--|2.33017|2.33393|2.34389|2.34998|2.39843|Beta|virt.|eigenvalues|--|2.40314|2.41644|2.43162|2.51391|2.51921|Beta|virt.|eigenvalues|--|2.53422|2.55186|2.65146|2.66002|2.66436|Beta|virt.|eigenvalues|--|2.67173|2.69531|2.70348|2.79860|2.80731|Beta|virt.|eigenvalues|--|2.84465|2.85098|2.86401|2.87242|3.01630|Beta|virt.|eigenvalues|--|3.03455|3.05341|3.06834|3.14595|3.18489|Beta|virt.|eigenvalues|--|3.94357|3.95726|4.40538|4.41783|4.42607|Beta|virt.|eigenvalues|--|4.43423|4.73939|4.74587|4.94743|4.95809|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|P|14.965219|-0.087547|-0.127909|-0.215843|0.004389|0.038741|2|P|-0.087547|14.965219|0.004389|0.038741|-0.127909|-0.215843|3|N|-0.127909|0.004389|8.008711|-0.115339|-0.000394|-0.000195|4|N|-0.215843|0.038741|-0.115339|8.016893|-0.000195|-0.016841|5|N|0.004389|-0.127909|-0.000394|-0.000195|8.008711|-0.115339|6|N|0.038741|-0.215843|-0.000195|-0.016841|-0.115339|8.016893|7|H|-0.014426|0.000191|0.291628|0.006478|0.000001|-0.000006|8|H|-0.011001|0.000630|0.006499|0.287597|-0.000067|0.001412|9|H|0.000191|-0.014426|0.000001|-0.000006|0.291628|0.006478|10|H|0.000630|-0.011001|-0.000067|0.001412|0.006499|0.287597|11|C|-0.060378|-0.003454|-0.129360|-0.009547|0.000454|-0.000273|12|C|-0.039895|0.001566|0.002668|-0.008944|-0.000459|0.000689|13|H|0.002140|0.000087|-0.058140|0.014736|0.000000|0.000014|14|H|0.005068|-0.000133|-0.026381|-0.011728|0.000000|-0.000053|15|H|0.010452|0.000068|-0.001650|-0.095564|-0.000001|-0.000105|16|H|-0.001933|0.000250|0.015445|-0.039527|0.000002|0.000386|17|C|-0.003454|-0.060378|0.000454|-0.000273|-0.129360|-0.009547|18|C|0.001566|-0.039895|-0.000459|0.000689|0.002668|-0.008944|19|H|0.000087|0.002140|0.000000|0.000014|-0.058140|0.014736|20|H|-0.000133|0.005068|0.000000|-0.000053|-0.026381|-0.011728|21|H|0.000068|0.010452|-0.000001|-0.000105|-0.001650|-0.095564|22|H|0.000250|-0.001933|0.000002|0.000386|0.015445|-0.039527|7|8|9|10|11|12|1|P|-0.014426|-0.011001|0.000191|0.000630|-0.060378|-0.039895|2|P|0.000191|0.000630|-0.014426|-0.011001|-0.003454|0.001566|3|N|0.291628|0.006499|0.000001|-0.000067|-0.129360|0.002668|4|N|0.006478|0.287597|-0.000006|0.001412|-0.009547|-0.008944|5|N|0.000001|-0.000067|0.291628|0.006499|0.000454|-0.000459|6|N|-0.000006|0.001412|0.006478|0.287597|-0.000273|0.000689|7|H|0.303551|-0.000060|0.000000|0.000000|-0.001852|-0.011729|8|H|-0.000060|0.280713|0.000000|-0.000164|0.015290|-0.032197|9|H|0.000000|0.000000|0.303551|-0.000060|-0.000001|0.000002|10|H|0.000000|-0.000164|-0.000060|0.280713|-0.000729|0.000072|11|C|-0.001852|0.015290|-0.000001|-0.000729|5.641529|0.068827|12|C|-0.011729|-0.032197|0.000002|0.000072|0.068827|5.452335|13|H|-0.002927|-0.000034|0.000000|0.000000|0.440275|-0.055576|14|H|0.001086|-0.000111|0.000000|0.000002|0.386070|-0.028468|15|H|0.000207|0.000246|0.000000|0.000003|-0.054311|0.457426|16|H|-0.000124|-0.002767|0.000000|-0.000017|-0.060437|0.426560|17|C|-0.000001|-0.000729|-0.001852|0.015290|-0.001035|0.000047|18|C|0.000002|0.000072|-0.011729|-0.032197|0.000047|0.001684|19|H|0.000000|0.000000|-0.002927|-0.000034|-0.000001|0.000002|20|H|0.000000|0.000002|0.001086|-0.000111|0.000002|0.000001|21|H|0.000000|0.000003|0.000207|0.000246|-0.000031|0.000065|22|H|0.000000|-0.000017|-0.000124|-0.002767|-0.000017|-0.000063|13|14|15|16|17|18|1|P|0.002140|0.005068|0.010452|-0.001933|-0.003454|0.001566|2|P|0.000087|-0.000133|0.000068|0.000250|-0.060378|-0.039895|3|N|-0.058140|-0.026381|-0.001650|0.015445|0.000454|-0.000459|4|N|0.014736|-0.011728|-0.095564|-0.039527|-0.000273|0.000689|5|N|0.000000|0.000000|-0.000001|0.000002|-0.129360|0.002668|6|N|0.000014|-0.000053|-0.000105|0.000386|-0.009547|-0.008944|7|H|-0.002927|0.001086|0.000207|-0.000124|-0.000001|0.000002|8|H|-0.000034|-0.000111|0.000246|-0.002767|-0.000729|0.000072|9|H|0.000000|0.000000|0.000000|0.000000|-0.001852|-0.011729|10|H|0.000000|0.000002|0.000003|-0.000017|0.015290|-0.032197|11|C|0.440275|0.386070|-0.054311|-0.060437|-0.001035|0.000047|12|C|-0.055576|-0.028468|0.457426|0.426560|0.000047|0.001684|13|H|0.496344|-0.028919|-0.002640|0.000059|-0.000001|0.000002|14|H|-0.028919|0.497686|0.003088|-0.002046|0.000002|0.000001|15|H|-0.002640|0.003088|0.543010|-0.040439|-0.000031|0.000065|16|H|0.000059|-0.002046|-0.040439|0.512091|-0.000017|-0.000063|17|C|-0.000001|0.000002|-0.000031|-0.000017|5.641529|0.068827|18|C|0.000002|0.000001|0.000065|-0.000063|0.068827|5.452335|19|H|0.000000|0.000000|0.000000|0.000000|0.440275|-0.055576|20|H|0.000000|0.000000|0.000000|0.000000|0.386070|-0.028468|21|H|0.000000|0.000000|0.000000|0.000000|-0.054311|0.457426|22|H|0.000000|0.000000|0.000000|0.000000|-0.060437|0.426560|19|20|21|22|1|P|0.000087|-0.000133|0.000068|0.000250|2|P|0.002140|0.005068|0.010452|-0.001933|3|N|0.000000|0.000000|-0.000001|0.000002|4|N|0.000014|-0.000053|-0.000105|0.000386|5|N|-0.058140|-0.026381|-0.001650|0.015445|6|N|0.014736|-0.011728|-0.095564|-0.039527|7|H|0.000000|0.000000|0.000000|0.000000|8|H|0.000000|0.000002|0.000003|-0.000017|9|H|-0.002927|0.001086|0.000207|-0.000124|10|H|-0.000034|-0.000111|0.000246|-0.002767|11|C|-0.000001|0.000002|-0.000031|-0.000017|12|C|0.000002|0.000001|0.000065|-0.000063|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|0.440275|0.386070|-0.054311|-0.060437|18|C|-0.055576|-0.028468|0.457426|0.426560|19|H|0.496344|-0.028919|-0.002640|0.000059|20|H|-0.028919|0.497686|0.003088|-0.002046|21|H|-0.002640|0.003088|0.543010|-0.040439|22|H|0.000059|-0.002046|-0.040439|0.512091|Mulliken|atomic|charges:|1|1|P|0.533721|2|P|0.533721|3|N|-0.869901|4|N|-0.852980|5|N|-0.869901|6|N|-0.852980|7|H|0.427982|8|H|0.454683|9|H|0.427982|10|H|0.454683|11|C|-0.231067|12|C|-0.234611|13|H|0.194580|14|H|0.204837|15|H|0.180176|16|H|0.192579|17|C|-0.231067|18|C|-0.234611|19|H|0.194580|20|H|0.204837|21|H|0.180176|22|H|0.192579|Sum|of|Mulliken|charges=|0.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.533721|2|P|0.533721|3|N|-0.441919|4|N|-0.398296|5|N|-0.441919|6|N|-0.398296|7|H|0.000000|8|H|0.000000|9|H|0.000000|10|H|0.000000|11|C|0.168351|12|C|0.138144|13|H|0.000000|14|H|0.000000|15|H|0.000000|16|H|0.000000|17|C|0.168351|18|C|0.138144|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|2.112648|0.000000|-0.418826|-0.521733|-0.003053|0.000384|2|P|0.000000|-2.112648|0.003053|-0.000384|0.418826|0.521733|3|N|-0.418826|0.003053|0.202646|0.110442|0.000000|-0.000167|4|N|-0.521733|-0.000384|0.110442|0.327484|0.000167|0.000000|5|N|-0.003053|0.418826|0.000000|0.000167|-0.202646|-0.110442|6|N|0.000384|0.521733|-0.000167|0.000000|-0.110442|-0.327484|7|H|-0.009078|-0.000026|0.015595|0.000119|0.000000|0.000008|8|H|0.001563|0.000599|0.000862|-0.001483|-0.000029|-0.000115|9|H|0.000026|0.009078|0.000000|-0.000008|-0.015595|-0.000119|10|H|-0.000599|-0.001563|0.000029|0.000115|-0.000862|0.001483|11|C|-0.001958|0.001995|0.063514|-0.004906|-0.000034|-0.001349|12|C|-0.008595|-0.002581|-0.037135|0.027159|0.000009|0.002055|13|H|-0.002507|0.000017|0.000903|0.000201|0.000000|-0.000003|14|H|0.007213|-0.000034|-0.004870|-0.002858|0.000000|0.000035|15|H|0.011968|-0.000046|-0.006677|-0.004639|0.000000|-0.000034|16|H|-0.003959|0.000043|0.000440|-0.000409|0.000001|0.000062|17|C|-0.001995|0.001958|0.000034|0.001349|-0.063514|0.004906|18|C|0.002581|0.008595|-0.000009|-0.002055|0.037135|-0.027159|19|H|-0.000017|0.002507|0.000000|0.000003|-0.000903|-0.000201|20|H|0.000034|-0.007213|0.000000|-0.000035|0.004870|0.002858|21|H|0.000046|-0.011968|0.000000|0.000034|0.006677|0.004639|22|H|-0.000043|0.003959|-0.000001|-0.000062|-0.000440|0.000409|7|8|9|10|11|12|1|P|-0.009078|0.001563|0.000026|-0.000599|-0.001958|-0.008595|2|P|-0.000026|0.000599|0.009078|-0.001563|0.001995|-0.002581|3|N|0.015595|0.000862|0.000000|0.000029|0.063514|-0.037135|4|N|0.000119|-0.001483|-0.000008|0.000115|-0.004906|0.027159|5|N|0.000000|-0.000029|-0.015595|-0.000862|-0.000034|0.000009|6|N|0.000008|-0.000115|-0.000119|0.001483|-0.001349|0.002055|7|H|0.007684|0.000004|0.000000|0.000000|-0.009054|0.000481|8|H|0.000004|-0.002232|0.000000|0.000000|-0.001594|-0.000672|9|H|0.000000|0.000000|-0.007684|-0.000004|0.000000|0.000000|10|H|0.000000|0.000000|-0.000004|0.002232|-0.000165|0.000161|11|C|-0.009054|-0.001594|0.000000|-0.000165|-0.085460|0.023349|12|C|0.000481|-0.000672|0.000000|0.000161|0.023349|-0.000974|13|H|-0.000461|-0.000008|0.000000|0.000000|-0.001252|0.004123|14|H|0.000511|0.000033|0.000000|0.000000|0.005456|-0.007081|15|H|-0.000221|-0.000837|0.000000|0.000000|-0.008086|0.006424|16|H|0.000025|0.000569|0.000000|0.000003|0.011512|-0.006303|17|C|0.000000|0.000165|0.009054|0.001594|0.000000|0.000635|18|C|0.000000|-0.000161|-0.000481|0.000672|-0.000635|0.000000|19|H|0.000000|0.000000|0.000461|0.000008|0.000000|0.000000|20|H|0.000000|0.000000|-0.000511|-0.000033|0.000003|-0.000003|21|H|0.000000|0.000000|0.000221|0.000837|-0.000006|0.000025|22|H|0.000000|-0.000003|-0.000025|-0.000569|0.000010|-0.000052|13|14|15|16|17|18|1|P|-0.002507|0.007213|0.011968|-0.003959|-0.001995|0.002581|2|P|0.000017|-0.000034|-0.000046|0.000043|0.001958|0.008595|3|N|0.000903|-0.004870|-0.006677|0.000440|0.000034|-0.000009|4|N|0.000201|-0.002858|-0.004639|-0.000409|0.001349|-0.002055|5|N|0.000000|0.000000|0.000000|0.000001|-0.063514|0.037135|6|N|-0.000003|0.000035|-0.000034|0.000062|0.004906|-0.027159|7|H|-0.000461|0.000511|-0.000221|0.000025|0.000000|0.000000|8|H|-0.000008|0.000033|-0.000837|0.000569|0.000165|-0.000161|9|H|0.000000|0.000000|0.000000|0.000000|0.009054|-0.000481|10|H|0.000000|0.000000|0.000000|0.000003|0.001594|0.000672|11|C|-0.001252|0.005456|-0.008086|0.011512|0.000000|-0.000635|12|C|0.004123|-0.007081|0.006424|-0.006303|0.000635|0.000000|13|H|-0.000467|-0.000748|0.000136|-0.000043|0.000000|0.000000|14|H|-0.000748|0.005836|-0.000185|0.000132|-0.000003|0.000003|15|H|0.000136|-0.000185|0.009151|-0.000770|0.000006|-0.000025|16|H|-0.000043|0.000132|-0.000770|-0.002334|-0.000010|0.000052|17|C|0.000000|-0.000003|0.000006|-0.000010|0.085460|-0.023349|18|C|0.000000|0.000003|-0.000025|0.000052|-0.023349|0.000974|19|H|0.000000|0.000000|0.000000|0.000000|0.001252|-0.004123|20|H|0.000000|0.000000|0.000000|0.000000|-0.005456|0.007081|21|H|0.000000|0.000000|0.000000|0.000000|0.008086|-0.006424|22|H|0.000000|0.000000|0.000000|0.000000|-0.011512|0.006303|19|20|21|22|1|P|-0.000017|0.000034|0.000046|-0.000043|2|P|0.002507|-0.007213|-0.011968|0.003959|3|N|0.000000|0.000000|0.000000|-0.000001|4|N|0.000003|-0.000035|0.000034|-0.000062|5|N|-0.000903|0.004870|0.006677|-0.000440|6|N|-0.000201|0.002858|0.004639|0.000409|7|H|0.000000|0.000000|0.000000|0.000000|8|H|0.000000|0.000000|0.000000|-0.000003|9|H|0.000461|-0.000511|0.000221|-0.000025|10|H|0.000008|-0.000033|0.000837|-0.000569|11|C|0.000000|0.000003|-0.000006|0.000010|12|C|0.000000|-0.000003|0.000025|-0.000052|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|0.001252|-0.005456|0.008086|-0.011512|18|C|-0.004123|0.007081|-0.006424|0.006303|19|H|0.000467|0.000748|-0.000136|0.000043|20|H|0.000748|-0.005836|0.000185|-0.000132|21|H|-0.000136|0.000185|-0.009151|0.000770|22|H|0.000043|-0.000132|0.000770|0.002334|Mulliken|atomic|spin|densities:|1|1|P|1.164099|2|P|-1.164099|3|N|-0.070165|4|N|-0.071501|5|N|0.070165|6|N|0.071501|7|H|0.005587|8|H|-0.003340|9|H|-0.005587|10|H|0.003340|11|C|-0.008663|12|C|0.001024|13|H|-0.000107|14|H|0.003440|15|H|0.006163|16|H|-0.000991|17|C|0.008663|18|C|-0.001024|19|H|0.000107|20|H|-0.003440|21|H|-0.006163|22|H|0.000991|Sum|of|Mulliken|spin|densities=|0.00000|APT|atomic|charges:|1|1|P|0.708155|2|P|0.708155|3|N|-0.801611|4|N|-0.820384|5|N|-0.801611|6|N|-0.820385|7|H|0.191795|8|H|0.215293|9|H|0.191795|10|H|0.215293|11|C|0.378866|12|C|0.396384|13|H|-0.049579|14|H|-0.060999|15|H|-0.102919|16|H|-0.055000|17|C|0.378866|18|C|0.396385|19|H|-0.049579|20|H|-0.060999|21|H|-0.102919|22|H|-0.055000|Sum|of|APT|charges=|0.00000|APT|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.708155|2|P|0.708155|3|N|-0.609816|4|N|-0.605091|5|N|-0.609816|6|N|-0.605092|7|H|0.000000|8|H|0.000000|9|H|0.000000|10|H|0.000000|11|C|0.268287|12|C|0.238465|13|H|0.000000|14|H|0.000000|15|H|0.000000|16|H|0.000000|17|C|0.268288|18|C|0.238466|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>=|3384.7030|Charge=|0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|3.0396|Tot=|3.0396|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-82.4001|YY=|-54.8887|ZZ=|-76.7917|XY=|2.8678|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-11.0399|YY=|16.4715|ZZ=|-5.4316|XY=|2.8678|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|13.8408|XYY=|0.0000|XXY=|0.0000|XXZ=|13.4001|XZZ=|0.0000|YZZ=|0.0000|YYZ=|4.4621|XYZ=|-5.1668|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-386.5853|YYYY=|-3115.5356|ZZZZ=|-576.0513|XXXY=|420.2957|XXXZ=|0.0000|YYYX=|343.8028|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-737.9864|XXZZ=|-165.4350|YYZZ=|-656.8096|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|116.4264|N-N=|6.896701260555D+02|E-N=-3.882644973065D+03|KE=|1.056588274143D+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)|(?A)|(?A)|(?A)|(?A)|(?E)|(?E)|(?E)|(?E)|(?F)|(?F)|(?F)|(?F)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?H)|(?H)|(?H)|(?H)|(?A)|(?A)|(?A)|(?A)|(?I)|(?I)|(?I)|(?I)|(?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)|(?A)|(?A)|(?A)|(?A)|(?E)|(?E)|(?E)|(?E)|(?F)|(?F)|(?F)|(?F)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?G)|(?H)|(?H)|(?H)|(?H)|(?A)|(?A)|(?A)|(?A)|(?I)|(?I)|(?I)|(?I)|(?A)|(?A)|(?A)|(?A)|Unable|to|determine|electronic|state:|an|orbital|has|unidentified|symmetry.|Alpha|occ.|eigenvalues|--|-79.95769|-79.95163|-15.55873|-15.55822|-15.55404|Alpha|occ.|eigenvalues|--|-15.55383|-11.26124|-11.26088|-11.25936|-11.25927|Alpha|occ.|eigenvalues|--|-7.50117|-7.49391|-5.40369|-5.39303|-5.39095|Alpha|occ.|eigenvalues|--|-5.38955|-5.38910|-5.37508|-1.24708|-1.23677|Alpha|occ.|eigenvalues|--|-1.15052|-1.13917|-0.98839|-0.98161|-0.82872|Alpha|occ.|eigenvalues|--|-0.82511|-0.79595|-0.77105|-0.68670|-0.67006|Alpha|occ.|eigenvalues|--|-0.65772|-0.65078|-0.60818|-0.60218|-0.55181|Alpha|occ.|eigenvalues|--|-0.54309|-0.54172|-0.53521|-0.52034|-0.51675|Alpha|occ.|eigenvalues|--|-0.48147|-0.43230|-0.42740|-0.39163|-0.38824|Alpha|occ.|eigenvalues|--|-0.35461|-0.25773|Alpha|virt.|eigenvalues|--|0.06723|0.06888|0.07358|0.08037|0.09032|Alpha|virt.|eigenvalues|--|0.09113|0.09428|0.10375|0.10578|0.11355|Alpha|virt.|eigenvalues|--|0.11671|0.12753|0.12998|0.13335|0.13841|Alpha|virt.|eigenvalues|--|0.14968|0.15139|0.16694|0.17047|0.17644|Alpha|virt.|eigenvalues|--|0.18423|0.19565|0.20251|0.20419|0.20815|Alpha|virt.|eigenvalues|--|0.21077|0.22738|0.24268|0.24406|0.25758|Alpha|virt.|eigenvalues|--|0.26873|0.28309|0.28697|0.29585|0.30853|Alpha|virt.|eigenvalues|--|0.31062|0.32380|0.33002|0.33933|0.34031|Alpha|virt.|eigenvalues|--|0.34473|0.34954|0.36863|0.37676|0.39067|Alpha|virt.|eigenvalues|--|0.39551|0.40181|0.41026|0.41680|0.42499|Alpha|virt.|eigenvalues|--|0.44150|0.45104|0.45399|0.45947|0.46535|Alpha|virt.|eigenvalues|--|0.47756|0.48725|0.50024|0.50336|0.53511|Alpha|virt.|eigenvalues|--|0.54020|0.54756|0.57383|0.62056|0.64933|Alpha|virt.|eigenvalues|--|0.67435|0.70287|0.70802|0.76178|0.78491|Alpha|virt.|eigenvalues|--|0.81514|0.82346|0.85296|0.87320|0.87847|Alpha|virt.|eigenvalues|--|0.88976|0.90882|0.91787|0.93184|0.93828|Alpha|virt.|eigenvalues|--|0.94591|0.95994|0.97633|0.97838|1.00787|Alpha|virt.|eigenvalues|--|1.05166|1.06083|1.14106|1.15833|1.16415|Alpha|virt.|eigenvalues|--|1.17356|1.18080|1.19114|1.20939|1.22503|Alpha|virt.|eigenvalues|--|1.23799|1.24386|1.25205|1.25532|1.26051|Alpha|virt.|eigenvalues|--|1.30718|1.31227|1.32056|1.34108|1.35113|Alpha|virt.|eigenvalues|--|1.35402|1.36477|1.36665|1.37568|1.37669|Alpha|virt.|eigenvalues|--|1.37907|1.39341|1.43491|1.45432|1.48204|Alpha|virt.|eigenvalues|--|1.50311|1.52480|1.52797|1.53741|1.61910|Alpha|virt.|eigenvalues|--|1.63290|1.67659|1.68200|1.76506|1.80416|Alpha|virt.|eigenvalues|--|1.81518|1.83194|1.96742|1.97265|2.05229|Alpha|virt.|eigenvalues|--|2.05980|2.13111|2.16124|2.20630|2.20985|Alpha|virt.|eigenvalues|--|2.32760|2.33447|2.33537|2.33876|2.39251|Alpha|virt.|eigenvalues|--|2.39760|2.43347|2.44949|2.50585|2.50918|Alpha|virt.|eigenvalues|--|2.52511|2.54168|2.63773|2.65358|2.66764|Alpha|virt.|eigenvalues|--|2.67208|2.71222|2.72308|2.80377|2.81157|Alpha|virt.|eigenvalues|--|2.83363|2.84547|2.88258|2.89062|3.02254|Alpha|virt.|eigenvalues|--|3.04971|3.05805|3.06770|3.14749|3.19391|Alpha|virt.|eigenvalues|--|3.94462|3.95782|4.41393|4.42536|4.43541|Alpha|virt.|eigenvalues|--|4.44431|4.73302|4.74812|4.95489|4.96772|Beta|occ.|eigenvalues|--|-79.95769|-79.95163|-15.55873|-15.55822|-15.55404|Beta|occ.|eigenvalues|--|-15.55383|-11.26124|-11.26088|-11.25936|-11.25927|Beta|occ.|eigenvalues|--|-7.50117|-7.49391|-5.40369|-5.39303|-5.39095|Beta|occ.|eigenvalues|--|-5.38955|-5.38910|-5.37508|-1.24708|-1.23677|Beta|occ.|eigenvalues|--|-1.15052|-1.13917|-0.98839|-0.98161|-0.82872|Beta|occ.|eigenvalues|--|-0.82511|-0.79595|-0.77105|-0.68670|-0.67006|Beta|occ.|eigenvalues|--|-0.65772|-0.65078|-0.60818|-0.60218|-0.55181|Beta|occ.|eigenvalues|--|-0.54309|-0.54172|-0.53521|-0.52034|-0.51675|Beta|occ.|eigenvalues|--|-0.48147|-0.43230|-0.42740|-0.39163|-0.38824|Beta|occ.|eigenvalues|--|-0.35461|-0.25773|Beta|virt.|eigenvalues|--|0.06723|0.06888|0.07358|0.08037|0.09032|Beta|virt.|eigenvalues|--|0.09113|0.09428|0.10375|0.10578|0.11355|Beta|virt.|eigenvalues|--|0.11671|0.12753|0.12998|0.13335|0.13841|Beta|virt.|eigenvalues|--|0.14968|0.15139|0.16694|0.17047|0.17644|Beta|virt.|eigenvalues|--|0.18423|0.19565|0.20251|0.20419|0.20815|Beta|virt.|eigenvalues|--|0.21077|0.22738|0.24268|0.24406|0.25758|Beta|virt.|eigenvalues|--|0.26873|0.28309|0.28697|0.29585|0.30853|Beta|virt.|eigenvalues|--|0.31062|0.32380|0.33002|0.33933|0.34031|Beta|virt.|eigenvalues|--|0.34473|0.34954|0.36863|0.37676|0.39067|Beta|virt.|eigenvalues|--|0.39551|0.40181|0.41026|0.41680|0.42499|Beta|virt.|eigenvalues|--|0.44150|0.45104|0.45399|0.45947|0.46535|Beta|virt.|eigenvalues|--|0.47756|0.48725|0.50024|0.50336|0.53511|Beta|virt.|eigenvalues|--|0.54020|0.54756|0.57383|0.62056|0.64933|Beta|virt.|eigenvalues|--|0.67435|0.70287|0.70802|0.76178|0.78491|Beta|virt.|eigenvalues|--|0.81514|0.82346|0.85296|0.87320|0.87847|Beta|virt.|eigenvalues|--|0.88976|0.90882|0.91787|0.93184|0.93828|Beta|virt.|eigenvalues|--|0.94591|0.95994|0.97633|0.97838|1.00787|Beta|virt.|eigenvalues|--|1.05166|1.06083|1.14106|1.15833|1.16415|Beta|virt.|eigenvalues|--|1.17356|1.18080|1.19114|1.20939|1.22503|Beta|virt.|eigenvalues|--|1.23799|1.24386|1.25205|1.25532|1.26051|Beta|virt.|eigenvalues|--|1.30718|1.31227|1.32056|1.34108|1.35113|Beta|virt.|eigenvalues|--|1.35402|1.36477|1.36665|1.37568|1.37669|Beta|virt.|eigenvalues|--|1.37907|1.39341|1.43491|1.45432|1.48204|Beta|virt.|eigenvalues|--|1.50311|1.52480|1.52797|1.53741|1.61910|Beta|virt.|eigenvalues|--|1.63290|1.67659|1.68200|1.76506|1.80416|Beta|virt.|eigenvalues|--|1.81518|1.83194|1.96742|1.97265|2.05229|Beta|virt.|eigenvalues|--|2.05980|2.13111|2.16124|2.20630|2.20985|Beta|virt.|eigenvalues|--|2.32760|2.33447|2.33537|2.33876|2.39251|Beta|virt.|eigenvalues|--|2.39760|2.43347|2.44949|2.50585|2.50918|Beta|virt.|eigenvalues|--|2.52511|2.54168|2.63773|2.65358|2.66764|Beta|virt.|eigenvalues|--|2.67208|2.71222|2.72308|2.80377|2.81157|Beta|virt.|eigenvalues|--|2.83363|2.84547|2.88258|2.89062|3.02254|Beta|virt.|eigenvalues|--|3.04971|3.05805|3.06770|3.14749|3.19391|Beta|virt.|eigenvalues|--|3.94462|3.95782|4.41393|4.42536|4.43541|Beta|virt.|eigenvalues|--|4.44431|4.73302|4.74812|4.95489|4.96772|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|P|14.980853|-0.087218|-0.188768|-0.189789|0.006553|0.039457|2|P|-0.087218|14.980853|0.006553|0.039457|-0.188768|-0.189789|3|N|-0.188768|0.006553|7.997789|-0.084152|-0.000419|-0.000472|4|N|-0.189789|0.039457|-0.084152|7.973717|-0.000472|-0.016643|5|N|0.006553|-0.188768|-0.000419|-0.000472|7.997789|-0.084152|6|N|0.039457|-0.189789|-0.000472|-0.016643|-0.084152|7.973717|7|H|-0.008252|0.000076|0.288946|0.008632|0.000000|-0.000012|8|H|-0.018121|0.001831|0.004709|0.293461|-0.000215|0.002312|9|H|0.000076|-0.008252|0.000000|-0.000012|0.288946|0.008632|10|H|0.001831|-0.018121|-0.000215|0.002312|0.004709|0.293461|11|C|-0.039789|-0.005744|-0.086681|-0.025683|0.000458|0.001052|12|C|-0.046893|0.004347|0.026695|-0.017622|-0.000640|-0.002016|13|H|0.003008|0.000111|-0.063673|0.016281|0.000000|0.000016|14|H|0.001824|-0.000153|-0.035110|-0.010545|0.000000|-0.000029|15|H|0.014258|0.000030|0.001959|-0.097911|-0.000002|-0.000134|16|H|-0.002878|0.000268|0.012949|-0.039342|0.000004|0.000687|17|C|-0.005744|-0.039789|0.000458|0.001052|-0.086681|-0.025683|18|C|0.004347|-0.046893|-0.000640|-0.002016|0.026695|-0.017622|19|H|0.000111|0.003008|0.000000|0.000016|-0.063673|0.016281|20|H|-0.000153|0.001824|0.000000|-0.000029|-0.035110|-0.010545|21|H|0.000030|0.014258|-0.000002|-0.000134|0.001959|-0.097911|22|H|0.000268|-0.002878|0.000004|0.000687|0.012949|-0.039342|7|8|9|10|11|12|1|P|-0.008252|-0.018121|0.000076|0.001831|-0.039789|-0.046893|2|P|0.000076|0.001831|-0.008252|-0.018121|-0.005744|0.004347|3|N|0.288946|0.004709|0.000000|-0.000215|-0.086681|0.026695|4|N|0.008632|0.293461|-0.000012|0.002312|-0.025683|-0.017622|5|N|0.000000|-0.000215|0.288946|0.004709|0.000458|-0.000640|6|N|-0.000012|0.002312|0.008632|0.293461|0.001052|-0.002016|7|H|0.290280|-0.000032|0.000000|0.000000|0.004221|-0.014663|8|H|-0.000032|0.278414|0.000000|-0.000870|0.016987|-0.034312|9|H|0.000000|0.000000|0.290280|-0.000032|-0.000001|0.000006|10|H|0.000000|-0.000870|-0.000032|0.278414|-0.000716|0.000015|11|C|0.004221|0.016987|-0.000001|-0.000716|5.568301|0.049132|12|C|-0.014663|-0.034312|0.000006|0.000015|0.049132|5.495012|13|H|-0.001622|-0.000040|0.000000|0.000000|0.445757|-0.057841|14|H|0.000083|-0.000122|0.000000|0.000001|0.396090|-0.028118|15|H|-0.000049|0.000359|0.000000|0.000006|-0.062529|0.459503|16|H|-0.000075|-0.003119|0.000000|-0.000028|-0.056130|0.425935|17|C|-0.000001|-0.000716|0.004221|0.016987|-0.000830|-0.000204|18|C|0.000006|0.000015|-0.014663|-0.034312|-0.000204|0.001959|19|H|0.000000|0.000000|-0.001622|-0.000040|-0.000001|0.000001|20|H|0.000000|0.000001|0.000083|-0.000122|0.000000|0.000010|21|H|0.000000|0.000006|-0.000049|0.000359|-0.000044|0.000082|22|H|0.000000|-0.000028|-0.000075|-0.003119|-0.000015|-0.000056|13|14|15|16|17|18|1|P|0.003008|0.001824|0.014258|-0.002878|-0.005744|0.004347|2|P|0.000111|-0.000153|0.000030|0.000268|-0.039789|-0.046893|3|N|-0.063673|-0.035110|0.001959|0.012949|0.000458|-0.000640|4|N|0.016281|-0.010545|-0.097911|-0.039342|0.001052|-0.002016|5|N|0.000000|0.000000|-0.000002|0.000004|-0.086681|0.026695|6|N|0.000016|-0.000029|-0.000134|0.000687|-0.025683|-0.017622|7|H|-0.001622|0.000083|-0.000049|-0.000075|-0.000001|0.000006|8|H|-0.000040|-0.000122|0.000359|-0.003119|-0.000716|0.000015|9|H|0.000000|0.000000|0.000000|0.000000|0.004221|-0.014663|10|H|0.000000|0.000001|0.000006|-0.000028|0.016987|-0.034312|11|C|0.445757|0.396090|-0.062529|-0.056130|-0.000830|-0.000204|12|C|-0.057841|-0.028118|0.459503|0.425935|-0.000204|0.001959|13|H|0.502523|-0.033435|-0.003152|-0.000075|-0.000001|0.000001|14|H|-0.033435|0.508842|0.003187|-0.002038|0.000000|0.000010|15|H|-0.003152|0.003187|0.541809|-0.040150|-0.000044|0.000082|16|H|-0.000075|-0.002038|-0.040150|0.510274|-0.000015|-0.000056|17|C|-0.000001|0.000000|-0.000044|-0.000015|5.568301|0.049132|18|C|0.000001|0.000010|0.000082|-0.000056|0.049132|5.495012|19|H|0.000000|0.000000|0.000000|0.000000|0.445757|-0.057841|20|H|0.000000|0.000000|0.000000|0.000000|0.396090|-0.028118|21|H|0.000000|0.000000|0.000000|0.000000|-0.062529|0.459503|22|H|0.000000|0.000000|0.000000|0.000000|-0.056130|0.425935|19|20|21|22|1|P|0.000111|-0.000153|0.000030|0.000268|2|P|0.003008|0.001824|0.014258|-0.002878|3|N|0.000000|0.000000|-0.000002|0.000004|4|N|0.000016|-0.000029|-0.000134|0.000687|5|N|-0.063673|-0.035110|0.001959|0.012949|6|N|0.016281|-0.010545|-0.097911|-0.039342|7|H|0.000000|0.000000|0.000000|0.000000|8|H|0.000000|0.000001|0.000006|-0.000028|9|H|-0.001622|0.000083|-0.000049|-0.000075|10|H|-0.000040|-0.000122|0.000359|-0.003119|11|C|-0.000001|0.000000|-0.000044|-0.000015|12|C|0.000001|0.000010|0.000082|-0.000056|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|0.445757|0.396090|-0.062529|-0.056130|18|C|-0.057841|-0.028118|0.459503|0.425935|19|H|0.502523|-0.033435|-0.003152|-0.000075|20|H|-0.033435|0.508842|0.003187|-0.002038|21|H|-0.003152|0.003187|0.541809|-0.040150|22|H|-0.000075|-0.002038|-0.040150|0.510274|Mulliken|atomic|charges:|1|1|P|0.534991|2|P|0.534991|3|N|-0.879931|4|N|-0.851266|5|N|-0.879931|6|N|-0.851266|7|H|0.432461|8|H|0.459480|9|H|0.432461|10|H|0.459480|11|C|-0.203630|12|C|-0.260332|13|H|0.192144|14|H|0.199514|15|H|0.182779|16|H|0.193791|17|C|-0.203630|18|C|-0.260332|19|H|0.192144|20|H|0.199514|21|H|0.182779|22|H|0.193791|Sum|of|Mulliken|charges=|0.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.534991|2|P|0.534991|3|N|-0.447469|4|N|-0.391786|5|N|-0.447469|6|N|-0.391786|7|H|0.000000|8|H|0.000000|9|H|0.000000|10|H|0.000000|11|C|0.188028|12|C|0.116237|13|H|0.000000|14|H|0.000000|15|H|0.000000|16|H|0.000000|17|C|0.188028|18|C|0.116237|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|2.139011|0.000000|-0.481861|-0.501572|-0.002956|0.003649|2|P|0.000000|-2.139011|0.002956|-0.003649|0.481861|0.501572|3|N|-0.481861|0.002956|0.290790|0.121278|0.000000|-0.000500|4|N|-0.501572|-0.003649|0.121278|0.286878|0.000500|0.000000|5|N|-0.002956|0.481861|0.000000|0.000500|-0.290790|-0.121278|6|N|0.003649|0.501572|-0.000500|0.000000|-0.121278|-0.286878|7|H|-0.004491|-0.000016|0.008896|-0.000391|0.000000|0.000008|8|H|0.000983|0.000799|0.000682|-0.001055|-0.000038|-0.000087|9|H|0.000016|0.004491|0.000000|-0.000008|-0.008896|0.000391|10|H|-0.000799|-0.000983|0.000038|0.000087|-0.000682|0.001055|11|C|0.021722|0.003195|0.049260|-0.015879|-0.000142|-0.001678|12|C|-0.025571|-0.003758|-0.027509|0.035459|0.000122|0.003076|13|H|-0.000702|0.000014|-0.000444|-0.000448|0.000000|-0.000006|14|H|0.004367|-0.000036|-0.006001|-0.002173|0.000000|0.000052|15|H|0.014352|-0.000052|-0.007406|-0.003431|0.000000|-0.000048|16|H|-0.004863|0.000037|0.000293|-0.000459|0.000001|0.000063|17|C|-0.003195|-0.021722|0.000142|0.001678|-0.049260|0.015879|18|C|0.003758|0.025571|-0.000122|-0.003076|0.027509|-0.035459|19|H|-0.000014|0.000702|0.000000|0.000006|0.000444|0.000448|20|H|0.000036|-0.004367|0.000000|-0.000052|0.006001|0.002173|21|H|0.000052|-0.014352|0.000000|0.000048|0.007406|0.003431|22|H|-0.000037|0.004863|-0.000001|-0.000063|-0.000293|0.000459|7|8|9|10|11|12|1|P|-0.004491|0.000983|0.000016|-0.000799|0.021722|-0.025571|2|P|-0.000016|0.000799|0.004491|-0.000983|0.003195|-0.003758|3|N|0.008896|0.000682|0.000000|0.000038|0.049260|-0.027509|4|N|-0.000391|-0.001055|-0.000008|0.000087|-0.015879|0.035459|5|N|0.000000|-0.000038|-0.008896|-0.000682|-0.000142|0.000122|6|N|0.000008|-0.000087|0.000391|0.001055|-0.001678|0.003076|7|H|-0.002535|-0.000002|0.000000|0.000000|-0.005931|0.001126|8|H|-0.000002|-0.002819|0.000000|0.000000|-0.001567|0.000591|9|H|0.000000|0.000000|0.002535|0.000002|0.000000|0.000000|10|H|0.000000|0.000000|0.000002|0.002819|-0.000193|0.000065|11|C|-0.005931|-0.001567|0.000000|-0.000193|-0.087992|0.022083|12|C|0.001126|0.000591|0.000000|0.000065|0.022083|-0.003854|13|H|-0.000443|-0.000008|0.000000|0.000000|-0.002673|0.005457|14|H|0.000447|0.000025|0.000000|0.000000|0.008550|-0.007050|15|H|-0.000064|-0.000624|0.000000|0.000000|-0.004536|0.000188|16|H|0.000014|0.000429|0.000000|0.000004|0.009919|-0.003586|17|C|0.000000|0.000193|0.005931|0.001567|0.000000|0.000608|18|C|0.000000|-0.000065|-0.001126|-0.000591|-0.000608|0.000000|19|H|0.000000|0.000000|0.000443|0.000008|0.000000|0.000000|20|H|0.000000|0.000000|-0.000447|-0.000025|0.000003|-0.000004|21|H|0.000000|0.000000|0.000064|0.000624|-0.000006|0.000035|22|H|0.000000|-0.000004|-0.000014|-0.000429|0.000008|-0.000060|13|14|15|16|17|18|1|P|-0.000702|0.004367|0.014352|-0.004863|-0.003195|0.003758|2|P|0.000014|-0.000036|-0.000052|0.000037|-0.021722|0.025571|3|N|-0.000444|-0.006001|-0.007406|0.000293|0.000142|-0.000122|4|N|-0.000448|-0.002173|-0.003431|-0.000459|0.001678|-0.003076|5|N|0.000000|0.000000|0.000000|0.000001|-0.049260|0.027509|6|N|-0.000006|0.000052|-0.000048|0.000063|0.015879|-0.035459|7|H|-0.000443|0.000447|-0.000064|0.000014|0.000000|0.000000|8|H|-0.000008|0.000025|-0.000624|0.000429|0.000193|-0.000065|9|H|0.000000|0.000000|0.000000|0.000000|0.005931|-0.001126|10|H|0.000000|0.000000|0.000000|0.000004|0.001567|-0.000591|11|C|-0.002673|0.008550|-0.004536|0.009919|0.000000|-0.000608|12|C|0.005457|-0.007050|0.000188|-0.003586|0.000608|0.000000|13|H|0.002240|-0.001402|0.000400|-0.000097|0.000000|0.000000|14|H|-0.001402|0.008263|-0.000244|0.000133|-0.000003|0.000004|15|H|0.000400|-0.000244|0.007352|-0.000506|0.000006|-0.000035|16|H|-0.000097|0.000133|-0.000506|-0.003402|-0.000008|0.000060|17|C|0.000000|-0.000003|0.000006|-0.000008|0.087992|-0.022083|18|C|0.000000|0.000004|-0.000035|0.000060|-0.022083|0.003854|19|H|0.000000|0.000000|0.000000|0.000000|0.002673|-0.005457|20|H|0.000000|0.000000|0.000000|0.000000|-0.008550|0.007050|21|H|0.000000|0.000000|0.000000|0.000000|0.004536|-0.000188|22|H|0.000000|0.000000|0.000000|0.000000|-0.009919|0.003586|19|20|21|22|1|P|-0.000014|0.000036|0.000052|-0.000037|2|P|0.000702|-0.004367|-0.014352|0.004863|3|N|0.000000|0.000000|0.000000|-0.000001|4|N|0.000006|-0.000052|0.000048|-0.000063|5|N|0.000444|0.006001|0.007406|-0.000293|6|N|0.000448|0.002173|0.003431|0.000459|7|H|0.000000|0.000000|0.000000|0.000000|8|H|0.000000|0.000000|0.000000|-0.000004|9|H|0.000443|-0.000447|0.000064|-0.000014|10|H|0.000008|-0.000025|0.000624|-0.000429|11|C|0.000000|0.000003|-0.000006|0.000008|12|C|0.000000|-0.000004|0.000035|-0.000060|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|0.002673|-0.008550|0.004536|-0.009919|18|C|-0.005457|0.007050|-0.000188|0.003586|19|H|-0.002240|0.001402|-0.000400|0.000097|20|H|0.001402|-0.008263|0.000244|-0.000133|21|H|-0.000400|0.000244|-0.007352|0.000506|22|H|0.000097|-0.000133|0.000506|0.003402|Mulliken|atomic|spin|densities:|1|1|P|1.161884|2|P|-1.161884|3|N|-0.049507|4|N|-0.086321|5|N|0.049507|6|N|0.086321|7|H|-0.003382|8|H|-0.002566|9|H|0.003382|10|H|0.002566|11|C|-0.006465|12|C|-0.002583|13|H|0.001890|14|H|0.004931|15|H|0.005352|16|H|-0.001967|17|C|0.006465|18|C|0.002583|19|H|-0.001890|20|H|-0.004931|21|H|-0.005352|22|H|0.001967|Sum|of|Mulliken|spin|densities=|0.00000|Electronic|spatial|extent|(au):|<R**2>=|3318.3190|Charge=|0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|2.5442|Tot=|2.5442|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-80.1472|YY=|-55.1713|ZZ=|-76.3738|XY=|6.0476|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-9.5831|YY=|15.3928|ZZ=|-5.8097|XY=|6.0476|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|13.7041|XYY=|0.0000|XXY=|0.0000|XXZ=|10.2524|XZZ=|0.0000|YZZ=|0.0000|YYZ=|-3.3799|XYZ=|2.3671|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-214.6573|YYYY=|-3175.7540|ZZZZ=|-571.4483|XXXY=|-31.8464|XXXZ=|0.0000|YYYX=|30.6803|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-710.5558|XXZZ=|-139.0511|YYZZ=|-649.3757|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|-19.7201|N-N=|6.932818542543D+02|E-N=-3.889922144729D+03|KE=|1.056612153413D+03 (?A)|(?A)|(B)|(B)|(B)|(B)|(?B)|(?B)|(?B)|(?B)|(?A)|(?A)|(?C)|(?C)|(?C)|(?C)|(?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)|(B)|(B)|(B)|(B)|(?B)|(?B)|(?B)|(?B)|(?A)|(?A)|(?C)|(?C)|(?C)|(?C)|(?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)|(B)|(B)|(B)|(B)|(?B)|(?B)|(?B)|(?B)|(?A)|(?A)|(?C)|(?C)|(?C)|(?C)|(?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)|(B)|(B)|(B)|(B)|(?B)|(?B)|(?B)|(?B)|(?A)|(?A)|(?C)|(?C)|(?C)|(?C)|(?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)