Gaussian 09 11-Feb-2022 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 16 16 (5D, 7F) 6-311G(d) UPBE1PBE 6-311G(d) SP #p upbe1pbe/6-311G(d) nosymm gfinput IOP(6/7=3) gfoldprint pop=noscf=tight guess=(read,mix) 124.099 0 1 AuxInfo=1/0/N:1,2,7,10,3,12,9,8,6,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:16C3C3C3HHN2C3C3C3C3N2C3HHHH/rB:;s1;s1;s1;s3;s3;s6;s7s8;s8;s9;s2s10s11;s2;s2;s7;s10;/rC:;;;;;;;;;;;;;;;; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/g2rsantiago/Gau-122449.inp" -scrdir="/scratch/g2rsantiago/" chk=/home/g2rsantiago/PENTALENE/molecule_calcs/01_C/pyrrolopyrroles/01/trans/up int=/scratch/g2rsantiago/c_S_sp.int scr=/scratch/g2rsantiago/c_S_sp.scr rwf=/scratch/g2rsantiago/c_S_sp.rwf d2e=/scratch/g2rsantiago/c_S_sp.d2e nproc=8 oldchk=./trip_go.chk chk=./sing_sp.chk #p upbe1pbe/6-311G(d) nosymm gfinput IOP(6/7=3) gfoldprint pop=no scf= 1/30=1,38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=1,11=2,16=1,24=11,25=1,30=1,74=-13,116=2/1,2,3 4/5=1,13=-1/1 5/5=2,32=2,38=6/2 6/7=3,8=2,9=2,10=2,22=-1,28=1,31=1/1 99/5=1,9=1/99 prusses 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 1 1 14 12 12 12 12 14 12 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 0 0 0 0 2 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) 0.10000e-02 0.10000e-05 F 16 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.58D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:1,2,7,10,3,12,9,8,6,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:16C3C3C3HHN2C3C3C3C3N2C3HHHH/rB:;s1;s1;s1;s3;s3;s6;s7s8;s8;s9;s2s10s11;s2;s2;s7;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 6.879583 0.000000 1.362066 5.518084 0.000000 1.083543 7.523583 2.137469 0.000000 1.083142 7.454917 2.120273 1.864440 0.000000 2.409414 4.899333 1.405660 3.400726 2.638644 0.000000 2.520375 4.831720 1.455198 2.810885 3.481526 2.373005 0.000000 3.453214 3.580626 2.154409 4.290124 3.895055 1.325075 2.277117 0.000000 3.580626 3.453214 2.253861 4.097573 4.358260 2.338764 1.389046 1.470532 0.000000 4.831719 2.520376 3.543446 5.678594 5.195874 2.558657 3.473752 1.389045 2.277116 0.000000 4.899333 2.409414 3.578919 5.356632 5.680372 3.505540 2.558658 2.338764 1.325075 2.373005 0.000000 5.518084 1.362066 4.156955 6.179434 6.101577 3.578919 3.543447 2.253861 2.154409 1.455198 1.405660 0.000000 7.523583 1.083543 6.179434 8.260028 7.982641 5.356632 5.678595 4.097573 4.290124 2.810886 3.400726 2.137469 0.000000 7.454917 1.083142 6.101577 7.982641 8.134452 5.680372 5.195875 4.358260 3.895055 3.481527 2.638644 2.120273 1.864440 0.000000 2.914256 5.500792 2.265119 2.787523 3.982144 3.405305 1.081182 3.341694 2.236421 4.466742 3.104121 4.312382 6.436693 5.684580 0.000000 5.500792 2.914256 4.312382 6.436693 5.684580 3.104121 4.466743 2.236421 3.341694 1.081182 3.405305 2.265119 2.787523 3.982144 5.493135 0.000000 5.0841624 0.9314060 0.7871940 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 16 MxSgA2= 16. 1 open 1 1 1 -417.398640214754 -417.406001589960 -0.007361375206 -417.417342485843 -0.011340895882 -417.412509460471 0.004833025372 -417.422284188733 -0.009774728262 -417.422850849145 -0.000566660412 -417.422938090160 -0.000087241015 -417.422964381494 -0.000026291333 -417.422981135179 -0.000016753685 -417.422997436707 -0.000016301527 -417.423019310387 -0.000021873681 -417.423035097112 -0.000015786725 -417.423042229736 -0.000007132623 -417.423045758705 -0.000003528969 -417.423046870895 -0.000001112190 -417.423047605123 -0.000000734229 -417.423047823973 -0.000000218850 -417.423047874463 -0.000000050490 -417.423047885240 -0.000000010777 -417.423047885511 -0.000000000271 -417.423047885533 -0.000000000022 -417.423047885542 -0.000000000008 -417.423047886 22 1.0379 4.160179749280e+02 -1.884181309444e+03 5.942955259979e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 151286 IEndB= 151286 NGot= 33554432 MDV= 33463259 LenX= 33463259 LenY= 33419554 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1.0379 alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.389495 -14.380573 -10.275599 -10.275321 -10.263060 -10.259960 -10.257105 -10.251906 -10.250913 -10.248489 -1.016291 -0.966097 -0.827761 -0.804826 -0.773316 -0.753272 -0.640183 -0.589660 -0.585133 -0.559395 -0.508647 -0.499960 -0.472116 -0.460533 -0.435535 -0.415005 -0.411357 -0.400188 -0.387379 -0.325991 -0.312356 -0.286967 -0.272456 -0.227132 -0.131632 -0.054504 0.067180 0.069939 0.074497 0.091158 0.098156 0.100887 0.116116 0.122213 0.122369 0.184310 0.200590 0.206598 0.239076 0.274730 0.281180 0.315967 0.319931 0.334617 0.340047 0.343437 0.358818 0.385520 0.395479 0.409425 0.426939 0.429917 0.438502 0.453144 0.465501 0.500587 0.514014 0.523115 0.527453 0.531171 0.573837 0.578686 0.587766 0.604432 0.614992 0.630447 0.643153 0.655831 0.665549 0.680895 0.690524 0.695384 0.720723 0.730464 0.757274 0.759504 0.775169 0.783110 0.791792 0.805752 0.884054 0.887267 0.908635 0.914016 0.974962 1.012156 1.014159 1.027564 1.040474 1.073365 1.102668 1.143194 1.155077 1.186700 1.192905 1.231884 1.259803 1.276306 1.323027 1.345140 1.361430 1.376758 1.419469 1.468421 1.470244 1.483157 1.493357 1.605806 1.610521 1.679318 1.687346 1.693657 1.773039 1.778648 1.789232 1.812962 1.822678 1.827699 1.847490 1.869867 1.921306 1.977724 2.033791 2.043008 2.064776 2.096626 2.162593 2.206883 2.227915 2.254866 2.287447 2.356450 2.362826 2.363938 2.408996 2.414371 2.470103 2.502027 2.534381 2.565168 2.634178 2.645772 2.646114 2.655031 2.729405 2.783783 2.844131 2.867790 2.875102 2.888079 2.908461 2.927949 2.988433 3.012065 3.073845 3.144188 3.173204 3.176163 3.200561 3.272232 3.316040 3.321933 3.350458 3.417983 3.437524 3.601775 3.636457 3.738355 3.805953 3.849525 3.891162 3.906327 4.107004 4.385204 4.432637 4.467212 5.099934 5.142788 23.490834 23.528960 23.772865 23.812734 24.162072 24.173654 24.193328 24.236032 35.697054 35.770383 22.064676 22.079249 15.971064 15.971586 15.964330 15.968865 15.963648 15.971034 15.972705 15.978002 1.703740 1.839648 1.721496 1.614000 1.849664 1.559719 1.662170 1.386340 1.517945 1.453383 1.227176 1.278561 1.508438 1.039368 1.252544 1.705457 1.524287 1.467301 1.165895 1.862755 1.270544 1.137562 1.921067 1.434766 1.338488 1.413767 0.636027 0.648743 1.644486 1.658447 0.774681 0.687329 0.831642 1.739048 0.707401 1.432868 1.185520 1.309248 1.186687 1.512150 1.343260 1.490196 1.509031 2.016105 1.316840 1.779015 1.417876 1.289647 1.550971 1.379190 2.050883 1.592420 1.795829 1.422855 1.349342 1.847318 1.503511 1.506018 2.162423 1.955094 2.186897 2.119235 1.470918 2.471829 2.151874 1.552248 2.097967 2.232559 1.917085 2.098365 2.261786 2.140767 2.385552 1.916618 2.292690 2.131313 2.021786 2.021792 1.798884 2.773768 2.023119 2.335159 2.175121 1.818683 2.065657 2.063640 2.097601 2.196476 2.013535 1.992339 2.086194 2.093915 2.095233 2.203968 2.220200 2.380412 2.313271 2.562697 2.317651 2.399820 3.117283 2.617034 3.234792 2.624568 2.701639 2.749976 2.471725 2.926763 3.007591 2.862178 2.874071 2.939894 3.089493 3.247022 3.210689 3.433521 2.969587 3.379527 3.169155 3.133646 3.569690 3.588218 3.368736 3.239343 4.086348 3.885152 4.120339 4.257053 4.111748 3.948558 4.166426 4.098184 4.477531 4.666919 4.391164 4.221910 4.419939 5.009975 4.597867 4.566336 5.756236 5.621754 4.751891 4.813663 5.547025 5.798634 5.162913 6.284234 4.927436 6.202759 5.030387 6.220457 6.054947 6.459359 5.368701 5.970007 6.753655 6.569044 5.704614 6.405324 6.947140 6.712183 6.943787 7.095206 6.854072 7.222585 7.292350 7.670459 7.671916 8.901113 8.924818 7.476237 7.679206 7.896545 8.479834 9.016592 9.473505 9.483655 60.156567 60.180148 60.261445 60.270436 60.426577 60.419638 60.384763 60.438446 89.003571 89.008130 beta 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.389495 -14.380573 -10.275599 -10.275320 -10.263060 -10.259960 -10.257105 -10.251905 -10.250913 -10.248489 -1.016291 -0.966097 -0.827761 -0.804826 -0.773316 -0.753272 -0.640183 -0.589660 -0.585133 -0.559395 -0.508647 -0.499960 -0.472116 -0.460532 -0.435535 -0.415005 -0.411358 -0.400188 -0.387379 -0.325991 -0.312356 -0.286967 -0.272456 -0.227132 -0.131632 -0.054504 0.067180 0.069939 0.074497 0.091158 0.098156 0.100887 0.116116 0.122213 0.122369 0.184310 0.200590 0.206598 0.239076 0.274730 0.281180 0.315967 0.319931 0.334617 0.340047 0.343437 0.358818 0.385520 0.395479 0.409425 0.426938 0.429917 0.438502 0.453144 0.465501 0.500587 0.514014 0.523115 0.527453 0.531171 0.573837 0.578686 0.587766 0.604432 0.614992 0.630447 0.643153 0.655831 0.665549 0.680895 0.690524 0.695384 0.720723 0.730464 0.757274 0.759504 0.775169 0.783110 0.791792 0.805752 0.884054 0.887267 0.908635 0.914016 0.974962 1.012156 1.014159 1.027564 1.040474 1.073365 1.102668 1.143194 1.155077 1.186700 1.192905 1.231884 1.259803 1.276306 1.323027 1.345140 1.361430 1.376758 1.419469 1.468421 1.470244 1.483157 1.493357 1.605806 1.610521 1.679318 1.687346 1.693657 1.773039 1.778648 1.789232 1.812962 1.822678 1.827699 1.847490 1.869867 1.921306 1.977724 2.033791 2.043008 2.064776 2.096626 2.162593 2.206883 2.227915 2.254866 2.287447 2.356450 2.362826 2.363938 2.408996 2.414371 2.470103 2.502027 2.534381 2.565168 2.634178 2.645772 2.646114 2.655031 2.729405 2.783783 2.844131 2.867790 2.875102 2.888079 2.908461 2.927949 2.988433 3.012065 3.073845 3.144188 3.173204 3.176163 3.200561 3.272232 3.316039 3.321933 3.350458 3.417983 3.437524 3.601775 3.636457 3.738355 3.805953 3.849525 3.891162 3.906327 4.107004 4.385204 4.432637 4.467212 5.099934 5.142788 23.490834 23.528960 23.772865 23.812734 24.162072 24.173654 24.193328 24.236032 35.697054 35.770383 22.064676 22.079249 15.971064 15.971587 15.964329 15.968865 15.963648 15.971034 15.972705 15.978002 1.703740 1.839648 1.721496 1.614000 1.849664 1.559719 1.662170 1.386342 1.517944 1.453383 1.227176 1.278561 1.508438 1.039368 1.252544 1.705463 1.524282 1.467301 1.165895 1.862755 1.270544 1.137561 1.921067 1.434765 1.338488 1.413767 0.636027 0.648743 1.644486 1.658447 0.774681 0.687329 0.831642 1.739047 0.707401 1.432868 1.185520 1.309248 1.186687 1.512151 1.343259 1.490198 1.509029 2.016105 1.316845 1.779012 1.417875 1.289648 1.550971 1.379190 2.050869 1.592434 1.795830 1.422855 1.349342 1.847318 1.503511 1.506018 2.162423 1.955095 2.186897 2.119235 1.470919 2.471830 2.151875 1.552248 2.097967 2.232559 1.917085 2.098365 2.261786 2.140767 2.385552 1.916618 2.292689 2.131313 2.021786 2.021792 1.798885 2.773767 2.023118 2.335160 2.175121 1.818683 2.065657 2.063640 2.097601 2.196475 2.013535 1.992339 2.086194 2.093915 2.095233 2.203968 2.220200 2.380412 2.313271 2.562697 2.317651 2.399820 3.117283 2.617034 3.234792 2.624565 2.701642 2.749976 2.471725 2.926763 3.007591 2.862178 2.874070 2.939894 3.089493 3.247022 3.210690 3.433521 2.969587 3.379527 3.169155 3.133646 3.569690 3.588218 3.368738 3.239341 4.086348 3.885152 4.120339 4.257053 4.111748 3.948558 4.166426 4.098185 4.477524 4.666926 4.391164 4.221910 4.419940 5.009974 4.597867 4.566336 5.756236 5.621754 4.751891 4.813663 5.547024 5.798634 5.162913 6.284234 4.927436 6.202758 5.030387 6.220457 6.054947 6.459359 5.368701 5.970007 6.753674 6.569025 5.704614 6.405324 6.947133 6.712188 6.943787 7.095206 6.854073 7.222585 7.292350 7.670459 7.671916 8.901113 8.924818 7.476237 7.679206 7.896544 8.479834 9.016592 9.473505 9.483655 60.156567 60.180148 60.261445 60.270436 60.426577 60.419638 60.384763 60.438446 89.003571 89.008130 4.160179749280D+02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C H H N C C C C N C H H H H 13 13 13 1 1 14 13 13 13 13 14 13 1 1 1 1 0.00399 -0.00399 0.00064 -0.00131 -0.00069 0.03856 -0.03611 -0.04029 0.04029 0.03611 -0.03856 -0.00064 0.00131 0.00069 0.00869 -0.00869 2.24182 -2.24187 0.36127 -2.93501 -1.53943 6.22965 -20.29476 -22.64784 22.64790 20.29461 -6.22964 -0.36116 2.93505 1.53947 19.42254 -19.42242 0.79994 -0.79996 0.12891 -1.04728 -0.54931 2.22289 -7.24168 -8.08131 8.08133 7.24162 -2.22289 -0.12887 1.04730 0.54932 6.93044 -6.93040 0.74779 -0.74781 0.12051 -0.97901 -0.51350 2.07799 -6.76960 -7.55451 7.55453 6.76955 -2.07798 -0.12047 0.97903 0.51351 6.47866 -6.47862 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.037281 0.037282 0.013429 -0.005671 0.001078 -0.461396 0.317595 0.126475 -0.126476 -0.317594 0.461395 -0.013430 0.005671 -0.001078 0.027386 -0.027386 -0.036262 0.036263 0.016151 0.004347 0.000600 -0.484183 0.327404 0.048771 -0.048771 -0.327403 0.484182 -0.016151 -0.004347 -0.000600 -0.030488 0.030488 0.073543 -0.073544 -0.029580 0.001324 -0.001677 0.945579 -0.644998 -0.175246 0.175247 0.644997 -0.945577 0.029581 -0.001324 0.001677 0.003102 -0.003102 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.007926 0.007926 -0.023880 -0.007709 0.000292 -0.006886 -0.002474 0.006222 -0.006222 0.002474 0.006886 0.023880 0.007709 -0.000292 0.025705 -0.025705 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.7294 0.684 0.0 -0.684 0.7294 0.0 0.0 0.0 1.0 -0.0447 -0.0288 0.0735 -6.0 -3.869 9.869 -2.141 -1.38 3.521 -2.001 -1.29 3.292 1 C 13 0.0 0.0 1.0 -0.684 0.7294 0.0 0.7294 0.684 0.0 -0.0735 0.0288 0.0447 -9.869 3.869 6.0 -3.521 1.38 2.141 -3.292 1.29 2.001 2 C 13 0.0 0.0 1.0 0.7269 0.6867 0.0 -0.6867 0.7269 0.0 -0.0296 -0.0091 0.0387 -3.969 -1.225 5.194 -1.416 -0.437 1.853 -1.324 -0.409 1.733 3 C 13 0.8789 0.477 0.0 0.0 0.0 1.0 -0.477 0.8789 0.0 -0.0099 0.0013 0.0085 -5.258 0.706 4.552 -1.876 0.252 1.624 -1.754 0.236 1.518 4 H 1 0.0 0.0 1.0 -0.428 0.9038 0.0 0.9038 0.428 0.0 -0.0017 5.0E-4 0.0012 -0.895 0.246 0.649 -0.319 0.088 0.232 -0.299 0.082 0.216 5 H 1 0.2685 0.9633 0.0 0.9633 -0.2685 0.0 0.0 0.0 1.0 -0.4861 -0.4595 0.9456 -18.748 -17.721 36.469 -6.69 -6.323 13.013 -6.254 -5.911 12.165 6 N 14 0.0 0.0 1.0 0.9728 0.2315 0.0 -0.2315 0.9728 0.0 -0.645 0.317 0.328 -86.553 42.539 44.013 -30.884 15.179 15.705 -28.871 14.19 14.681 7 C 13 0.0 0.0 1.0 -0.0793 0.9968 0.0 0.9968 0.0793 0.0 -0.1752 0.0483 0.127 -23.516 6.478 17.038 -8.391 2.312 6.08 -7.844 2.161 5.683 8 C 13 0.9968 0.0793 0.0 -0.0793 0.9968 0.0 0.0 0.0 1.0 -0.127 -0.0483 0.1752 -17.038 -6.478 23.516 -6.08 -2.312 8.391 -5.683 -2.161 7.844 9 C 13 -0.2315 0.9728 0.0 0.9728 0.2315 0.0 0.0 0.0 1.0 -0.328 -0.317 0.645 -44.013 -42.539 86.552 -15.705 -15.179 30.884 -14.681 -14.19 28.871 10 C 13 0.0 0.0 1.0 0.9633 -0.2685 0.0 0.2685 0.9633 0.0 -0.9456 0.4595 0.4861 -36.469 17.721 18.748 -13.013 6.323 6.69 -12.165 5.911 6.254 11 N 14 -0.6867 0.7269 0.0 0.7269 0.6867 0.0 0.0 0.0 1.0 -0.0387 0.0091 0.0296 -5.194 1.225 3.969 -1.853 0.437 1.416 -1.733 0.409 1.324 12 C 13 -0.477 0.8789 0.0 0.0 0.0 1.0 0.8789 0.477 0.0 -0.0085 -0.0013 0.0099 -4.552 -0.706 5.258 -1.624 -0.252 1.876 -1.518 -0.236 1.754 13 H 1 0.9037 0.4281 0.0 -0.4281 0.9037 0.0 0.0 0.0 1.0 -0.0012 -5.0E-4 0.0017 -0.649 -0.246 0.895 -0.232 -0.088 0.319 -0.216 -0.082 0.299 14 H 1 -0.3552 0.9348 0.0 0.0 0.0 1.0 0.9348 0.3552 0.0 -0.0403 0.0031 0.0372 -21.479 1.655 19.824 -7.664 0.591 7.074 -7.165 0.552 6.613 15 H 1 PT466.200S 2022-02-11T12:44:50.000 0.0000 0.0000 0.0000 0.0000 -42.1221 -57.8513 -60.4964 -8.5749 0.0000 0.0000 11.3678 -4.3614 -7.0065 -8.5749 0.0000 0.0000 -471.6113 0.0000 0.0000 -215.9067 -64.0044 0.0000 -225.7784 0.0000 0.0000 0.0000 -4791.2637 -321.8314 -64.5768 -365.4718 0.0000 -33.6668 0.0000 0.0000 0.0000 -1093.4517 -1142.2753 -70.1753 0.0000 0.0000 4.4771 GINC-G2NODES3 G2RSANTIAGO 2022-02-11T00:00:00.000 0 prusses 0 1 Version=ES64L-G09RevD.01 HF=-417.4230479 S2=1.037887 S2-1=0. S2A=0.468129 RMSD=7.412e-09 Dipole=-0.0000002,0.0000002,0. Quadrupole=8.4517002,-3.2425731,-5.2091271,-6.3751916,0.,0. PG=C02H [SGH(C8H6N2)] 0 0.29235 -0.017425 0. 0 7.171845 0.017425 0. 0 1.653766 0.024643 0. 0 -0.301063 0.889176 0. 0 -0.216939 -0.973365 0. 0 2.415318 -1.156847 0. 0 2.490879 1.214955 0. 0 3.670674 -0.732696 0. 0 3.793521 0.732696 0. 0 4.973315 -1.214955 0. 0 5.048877 1.156847 0. 0 5.810429 -0.024643 0. 0 7.765258 -0.889176 0. 0 7.681134 0.973365 0. 0 2.13883 2.237215 0. 0 5.325365 -2.237215 0.