Gaussian 09 GINC-KIMIK2023 CBGUSER 000012319 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 66.0382 0 1 AuxInfo=1/0/N:4,3,5,2,1/CRV:3.3,5.1/rA:12O1NCCC3HHHHHHH/rB:;s2;s3;s1s2;s3;s3;s4;s4;s4;s2;s5;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16098.inp" -scrdir="/scratch/" chk=000012319.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000012319 1 2 3 4 5 6 7 8 9 10 11 12 16 14 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 2 3 3 3 4 4 4 5 5 3 5 11 4 6 7 8 9 10 12 1.2242 1.4358 1.382 1.0156 1.5148 1.0943 1.0944 1.0948 1.0948 1.0973 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 3 3 5 2 2 2 4 4 6 3 3 3 8 8 9 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 11 11 4 6 7 6 7 7 8 9 10 9 10 10 2 12 12 123.6418 117.9961 118.3621 111.4898 107.6985 107.7026 110.8334 110.8328 108.1358 112.8209 112.8209 108.2398 111.3368 105.5142 105.5142 127.6178 121.8587 110.5235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 5 5 5 11 11 11 3 3 11 11 2 2 2 6 6 6 7 7 7 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 4 4 4 4 4 4 4 4 4 4 6 7 4 6 7 1 12 1 12 8 9 10 8 9 10 8 9 10 0.0 121.7927 -121.7947 180.0 -58.2073 58.2053 0.0 180.0 180.0 0.0 -63.6267 63.6267 180.0 176.4135 -56.3332 60.0402 56.338 -176.4087 -60.0354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 58 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 990 NPrTT= 4977 LenC2= 985 LenP2D= 3942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 5.57D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00570 0.01219 0.01502 0.01931 0.01931 0.04112 0.04626 0.05106 0.05916 0.10293 0.13209 0.15567 0.16000 0.16003 0.16084 0.16231 0.22003 0.23195 0.28908 0.30527 0.33644 0.34161 0.34260 0.34316 0.34407 0.35931 0.40253 0.45198 0.48428 0.82085 RFO step: Lambda=-5.95941482D-05 EMin= 5.70038155D-03 1 2 3 0.00330875 0.00000999 0.00000000 0.00001769 0.00001501 0.00001501 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2.37954 2.81417 2.61803 1.93515 2.90801 2.09446 2.09446 2.07894 2.07894 2.09437 2.11569 2.26678 2.01206 2.00435 2.01644 1.88379 1.88378 1.90149 1.90148 1.87177 1.95243 1.95243 1.88771 1.88413 1.89276 1.89276 2.23016 2.13284 1.92019 -0.00001 2.13270 -2.13272 3.14158 -1.00889 1.00887 -0.00001 -3.14158 3.14158 0.00001 -1.05817 1.05821 -3.14157 3.10177 -1.06503 1.01837 1.06506 -3.10174 -1.01834 0.00191 -0.00224 -0.00081 -0.00010 0.00062 0.00048 0.00048 0.00023 0.00023 -0.00109 -0.00033 0.00011 -0.00042 0.00031 0.00062 -0.00044 -0.00044 0.00019 0.00019 -0.00019 0.00014 0.00014 -0.00071 -0.00055 0.00051 0.00051 0.00040 -0.00056 0.00016 0.00000 0.00034 -0.00034 0.00000 0.00034 -0.00034 0.00000 0.00000 0.00000 0.00000 0.00026 -0.00026 0.00000 0.00025 -0.00026 -0.00001 0.00026 -0.00025 0.00001 0.00096 0.00067 -0.00087 0.00024 0.00085 0.00006 0.00005 0.00012 0.00012 0.00004 0.00009 -0.00081 0.00045 0.00036 0.00005 0.00204 0.00203 -0.00030 -0.00030 -0.00380 -0.00107 -0.00107 0.00096 -0.00278 0.00215 0.00215 -0.00084 0.00012 0.00072 0.00000 0.00119 -0.00119 0.00000 0.00119 -0.00119 0.00000 0.00000 0.00000 0.00000 0.00263 -0.00263 0.00000 0.00016 -0.00509 -0.00246 0.00509 -0.00017 0.00246 0.00214 -0.00618 -0.00154 -0.00022 0.00188 0.00168 0.00168 0.00081 0.00081 -0.00343 -0.00090 0.00056 -0.00282 0.00226 0.00307 -0.00385 -0.00384 0.00333 0.00334 -0.00258 0.00017 0.00018 -0.00310 -0.00648 0.00483 0.00483 0.00173 -0.00302 0.00129 0.00000 0.00348 -0.00349 0.00000 0.00348 -0.00349 0.00005 -0.00006 0.00005 -0.00005 0.00405 -0.00408 -0.00001 0.00437 -0.00375 0.00031 0.00374 -0.00439 -0.00032 0.00310 -0.00550 -0.00241 0.00002 0.00273 0.00173 0.00173 0.00093 0.00093 -0.00338 -0.00081 -0.00025 -0.00238 0.00262 0.00310 -0.00182 -0.00181 0.00302 0.00302 -0.00641 -0.00093 -0.00093 -0.00214 -0.00933 0.00698 0.00698 0.00089 -0.00290 0.00202 0.00000 0.00466 -0.00467 0.00000 0.00466 -0.00467 0.00005 -0.00005 0.00005 -0.00005 0.00666 -0.00668 -0.00001 0.00452 -0.00882 -0.00215 0.00881 -0.00454 0.00214 2.38264 2.80867 2.61563 1.93518 2.91074 2.09620 2.09620 2.07987 2.07987 2.09098 2.11489 2.26653 2.00968 2.00697 2.01955 1.88197 1.88197 1.90451 1.90451 1.86537 1.95150 1.95150 1.88556 1.87479 1.89974 1.89975 2.23104 2.12994 1.92221 -0.00001 2.13736 -2.13739 3.14158 -1.00423 1.00420 0.00004 3.14155 -3.14156 -0.00004 -1.05151 1.05153 -3.14159 3.10629 -1.07385 1.01622 1.07387 -3.10628 -1.01621 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002235 0.000567 0.008310 0.003310 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.411848e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 2 3 3 3 4 4 4 5 5 3 5 11 4 6 7 8 9 10 12 1.2592 1.4892 1.3854 1.024 1.5389 1.1083 1.1083 1.1001 1.1001 1.1083 1.1196 -DE/DX = 0.0019|-DE/DX = -0.0022|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0011|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 3 3 5 2 2 2 4 4 6 3 3 3 8 8 9 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 11 11 4 6 7 6 7 7 8 9 10 9 10 10 2 12 12 129.8769 115.2824 114.8407 115.5336 107.933 107.9326 108.9471 108.947 107.2447 111.8662 111.8661 108.1576 107.9525 108.4474 108.4474 127.7786 122.2025 110.0189 -DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 5 5 5 11 11 11 3 3 11 11 2 2 2 6 6 6 7 7 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 4 4 4 4 4 4 4 4 4 6 7 4 6 7 1 12 1 12 8 9 10 8 9 10 8 9 -0.0008 122.1947 -122.1958 179.9993 -57.8052 57.8042 -0.0006 180.0008 -180.0006 0.0008 -60.6288 60.6311 -179.9989 177.7184 -61.0217 58.3483 61.0233 -177.7168 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002 1 0 0 0 0 0 0 0 0 0 0 0 0 66.0382 AuxInfo=1/0/N:4,3,5,2,1/CRV:3.3,5.1/rA:12O1NCCC3HHHHHHH/rB:;s2;s3;s1s2;s3;s3;s4;s4;s4;s2;s5;/rC:;;;;;;;;;;;; 0.000000 2.339631 0.000000 2.933314 1.435772 0.000000 2.528685 2.439178 1.514810 0.000000 1.224226 1.381953 2.483886 2.768443 0.000000 3.679972 2.052868 1.094314 2.161315 3.177379 0.000000 3.680058 2.052957 1.094363 2.161346 3.177474 1.772200 0.000000 2.312933 2.771942 2.186273 1.094834 2.776839 3.089841 2.518503 0.000000 2.312933 2.771942 2.186273 1.094834 2.776839 2.518457 3.089878 1.808200 0.000000 3.589947 3.367491 2.130541 1.097290 3.856850 2.473577 2.473563 1.745100 1.745100 0.000000 3.208301 1.015627 2.112330 3.377459 2.067555 2.438619 2.438696 3.727614 3.727614 4.210776 0.000000 2.034542 2.047902 3.396660 3.863820 1.102587 3.987847 3.987944 3.833260 3.833260 4.945884 2.255258 0.000000 8.2002884 4.9305377 3.2053212 -0.96044 -0.85529 -0.68999 -0.59409 -0.51831 -0.49866 -0.42826 -0.40408 -0.35450 -0.34369 -0.33477 -0.31850 -0.31809 -0.21308 -0.19090 -0.01361 0.05254 0.10755 0.11349 0.12540 0.15395 0.18128 0.18829 0.20282 0.20449 0.22069 0.24940 0.26618 0.28870 0.30816 0.34699 0.36121 0.36464 0.40440 0.44840 0.53640 0.56130 0.59416 0.63298 0.68350 0.75192 0.81694 0.89386 0.89788 0.92610 0.96088 1.02210 1.07589 1.09957 1.14177 1.14403 1.27103 1.39169 1.66863 22.39220 22.51723 22.65340 31.43284 41.53432 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 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 -18.72731 -14.02442 -9.98855 -9.93311 -9.87246 -0.96044 -0.85529 -0.68999 -0.59409 -0.51831 -0.49866 -0.42826 -0.40408 -0.35450 -0.34369 -0.33477 -0.31850 -0.31809 -0.21308 -0.19090 -0.01361 0.05254 0.10755 0.11349 0.12540 0.15395 0.18128 0.18829 0.20282 0.20449 0.22069 0.24940 0.26618 0.28870 0.30816 0.34699 0.36121 0.36464 0.40440 0.44840 0.53640 0.56130 0.59416 0.63298 0.68350 0.75192 0.81694 0.89386 0.89788 0.92610 0.96088 1.02210 1.07589 1.09957 1.14177 1.14403 1.27103 1.39169 1.66863 22.39220 22.51723 22.65340 31.43284 41.53432 0.58054 0.00000 -0.00007 0.00000 0.00001 -0.11099 0.04924 -0.01393 -0.02849 0.03085 -0.01313 0.00000 0.02455 -0.05211 0.00000 0.00825 -0.02999 0.00003 0.00000 -0.00230 0.00000 0.00256 -0.01053 -0.00741 -0.00755 0.03253 0.00000 0.00780 -0.00001 0.02968 0.02576 0.00000 0.01417 0.00000 0.01619 0.00000 -0.02265 0.01556 0.00078 0.00305 0.03341 0.00000 -0.01502 -0.01739 -0.01479 0.00000 0.00589 0.01709 0.00734 0.00172 -0.01998 -0.02441 0.00000 0.00320 -0.00002 0.01678 -0.02760 -0.03439 0.14020 -0.00677 0.00129 -0.00353 0.00126 -1.73061 0.45930 -0.00001 -0.00004 -0.00003 0.00004 -0.14763 0.06576 -0.01868 -0.03838 0.04138 -0.01767 0.00000 0.03293 -0.06935 0.00000 0.01098 -0.04027 0.00004 0.00000 -0.00292 0.00000 0.00444 -0.01408 -0.00914 -0.00948 0.04288 0.00000 0.01032 -0.00001 0.03917 0.03335 0.00000 0.01982 0.00000 0.02187 0.00000 -0.03064 0.02218 -0.00110 0.00388 0.04577 -0.00001 -0.02292 -0.02088 -0.02196 0.00000 0.00938 0.02597 0.01196 0.00141 -0.03178 -0.03720 0.00000 0.00502 -0.00003 0.02757 -0.04501 -0.05835 0.23549 0.00213 -0.00043 0.00070 -0.00084 1.88501 0.00864 0.00012 0.00015 0.00027 -0.00040 0.42982 -0.19521 0.05643 0.11842 -0.12326 0.05427 0.00000 -0.09757 0.19620 0.00000 -0.03158 0.12187 -0.00012 0.00000 0.00539 0.00000 -0.03471 0.03748 0.00531 0.00863 -0.09811 0.00001 -0.02367 0.00001 -0.09504 -0.06165 0.00001 -0.07087 0.00000 -0.05914 -0.00001 0.09459 -0.09272 0.05560 -0.00542 -0.14274 0.00002 0.13187 -0.00873 0.11459 0.00000 -0.06556 -0.15021 -0.08983 0.02312 0.21923 0.21566 0.00001 -0.03136 0.00025 -0.20651 0.34267 0.50859 -2.05265 -0.00145 0.00066 0.02430 -0.00704 -0.45015 -0.00664 -0.00087 -0.00084 -0.00110 0.00088 0.28567 -0.11956 0.02670 0.08168 -0.13254 0.03079 0.00000 -0.13923 0.31449 0.00000 -0.04170 0.15037 -0.00015 0.00000 0.03393 0.00000 0.13186 0.21396 0.29092 0.28792 -0.73001 0.00006 -0.22140 0.00016 -0.66038 -0.70352 0.00001 -0.18239 0.00002 -0.36977 0.00000 0.27285 -0.02582 -0.43794 -0.04893 -0.77295 0.00004 -0.53661 0.57749 -0.14010 0.00000 0.41096 0.00064 0.25904 -0.34214 -0.22739 0.26893 0.00004 0.03421 -0.00023 0.18141 -0.52282 -1.22959 3.76024 0.03249 0.00578 -0.06264 0.05082 0.50768 0.00028 0.00003 -0.00002 0.00006 -0.00010 0.03473 0.00290 0.00763 -0.02432 0.02477 0.13274 0.00001 -0.13791 -0.09085 -0.00001 -0.03706 -0.20036 0.00020 -0.00001 0.65578 0.00000 -0.12115 0.01696 -0.01285 0.00815 -0.03095 0.00001 0.00952 -0.00004 -0.00934 0.17611 0.00000 -0.01864 0.00000 -0.27945 0.00000 0.10070 -0.07242 -0.08775 -0.02788 0.10223 0.00000 0.19731 -0.21457 -0.14247 0.00000 -0.02936 -0.28380 -0.02877 -0.72256 -0.02129 0.12330 0.00005 -0.06267 -0.00019 0.15560 -0.19542 -0.18888 -0.06779 0.00242 -0.00036 0.00648 -0.00166 -0.00212 -0.00177 0.00006 0.00058 0.00005 -0.00003 -0.20313 0.07540 0.00511 -0.00740 -0.05802 0.06252 0.00001 -0.10990 0.48124 0.00000 -0.13535 0.18718 -0.00018 0.00000 0.13809 0.00000 0.04322 -0.01129 -0.09180 -0.06415 0.15130 0.00000 0.03606 -0.00004 0.00599 0.13153 -0.00001 0.14501 -0.00001 0.12887 0.00000 0.12089 0.00172 -0.08085 -0.08643 0.24754 -0.00004 -0.48396 0.48173 -0.16896 0.00000 -0.44026 -0.03348 0.18606 -0.18836 -0.28773 -0.25278 -0.00001 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0.10688 -0.09024 0.00008 0.00000 0.06907 0.00000 1.72552 -0.26172 0.72473 0.39488 0.82614 0.00003 0.00336 -0.00010 -0.28574 0.37019 -0.00008 0.30052 0.00000 -0.74650 -0.00006 0.47857 -0.08683 0.00174 0.37331 -0.08091 -0.00001 -0.44527 0.92301 -0.58737 0.00003 2.31430 -1.40116 -1.01497 0.13582 -0.04371 -0.16581 -0.00004 0.36772 0.00012 -0.11302 0.81118 0.06734 0.21696 -0.01377 -0.06158 -0.05259 -0.03112 0.00323 -0.00024 -0.00020 -0.00064 -0.00017 -0.00001 0.03555 0.01183 -0.04676 -0.07650 0.05486 -0.18448 0.00000 0.16149 0.08996 0.00000 -0.02372 -0.00019 0.00000 0.00000 0.15797 0.00000 0.00587 -0.00543 0.03040 0.11403 -0.03932 -0.00002 0.01999 0.00000 -0.01320 -0.01900 0.00000 -0.04675 0.00000 0.06366 -0.00001 0.01136 -0.16487 0.24355 0.05207 -0.05211 0.00000 -0.03571 -0.07355 -0.01742 0.00000 -0.08572 -0.07677 -0.31412 -0.09740 0.53446 -0.19910 -0.00007 -0.33183 0.00152 -1.24307 0.06211 -0.28035 0.29405 0.03976 -0.00260 -0.00530 0.01158 0.01833 0.00088 0.00054 0.00248 0.00162 0.00013 -0.00415 0.00261 -0.00072 -0.02258 0.00854 -0.06079 0.00000 0.10602 0.10640 0.00000 -0.04036 0.00357 0.00000 0.00000 0.28641 0.00000 0.06174 -0.28771 0.37445 0.85566 -0.42131 -0.00043 0.40778 0.00014 0.44049 -0.50497 0.00008 -0.94487 0.00006 1.28997 -0.00010 -0.17114 -0.94809 2.79446 0.20690 0.81164 0.00000 0.84608 -0.27836 -1.21872 0.00002 -0.65928 0.37045 0.81590 -0.22361 -2.02175 -0.71722 0.00006 0.61545 -0.00361 2.97359 0.12447 0.86606 -1.23312 -0.13390 -0.02263 0.03678 -0.03249 -0.09160 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13245 0.85926 0.97145 0.84433 1.31681 1.06963 1.02260 0.42513 0.20566 0.38287 1.15915 0.83125 0.83162 0.65234 0.97269 0.97723 1.17554 0.05656 0.15331 0.49123 1.17426 0.81434 0.73809 0.58622 0.80835 0.89918 0.95720 0.08433 0.09730 0.19348 1.17419 0.81434 0.72839 0.67037 0.93579 0.84887 0.94527 0.19028 0.10209 0.24956 1.17451 0.81440 0.79648 0.32676 0.90660 0.89504 0.73460 0.13495 0.09728 0.17384 0.52148 0.25917 0.52146 0.25921 0.51125 0.24351 0.51126 0.24351 0.51613 0.28482 0.50071 0.19421 0.52070 0.31509 1.9705 -3.4920 0.0000 4.0096 -31.9006 -28.4757 -30.9728 3.3638 0.0000 -0.0001 -1.4509 1.9740 -0.5231 3.3638 0.0000 -0.0001 -5.7929 -12.5629 0.0002 -0.7809 -7.5085 -0.0001 -2.4673 1.1079 0.0001 0.0000 -301.0597 -166.0149 -42.2594 1.9132 -0.0001 -6.2537 -0.0002 0.0004 -0.0002 -83.0062 -56.6380 -38.2112 0.0000 0.0002 -4.7976 0 0 0 0 0 0 0 0 0 0 0 0 66.0382 AuxInfo=1/0/N:4,3,5,2,1/CRV:3.3,5.1/rA:12O1NCCC3HHHHHHH/rB:;s2;s3;s1s2;s3;s3;s4;s4;s4;s2;s5;/rC:;;;;;;;;;;;; 0.000000 2.375359 0.000000 3.115084 1.489195 0.000000 2.915463 2.561513 1.538851 0.000000 1.259200 1.385404 2.604335 3.058097 0.000000 3.866260 2.112473 1.108343 2.168887 3.290642 0.000000 3.866270 2.112467 1.108342 2.168885 3.290642 1.784709 0.000000 2.669284 2.865815 2.199857 1.100125 3.044577 3.099862 2.536388 0.000000 2.669294 2.865830 2.199856 1.100125 3.044597 2.536379 3.099860 1.779504 0.000000 4.009761 3.482276 2.158552 1.108292 4.143906 2.466846 2.466833 1.791708 1.791708 0.000000 3.224352 1.024039 2.137510 3.473364 2.039605 2.464108 2.464096 3.815682 3.815698 4.281010 0.000000 2.083653 2.057851 3.497746 4.154119 1.119577 4.070790 4.070792 4.127948 4.127965 5.223336 2.202282 0.000000 8.2497317 4.1057339 2.8400127 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= 64 64 64 64 64 MxSgAt= 12 MxSgA2= 12. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 990 NPrTT= 4977 LenC2= 982 LenP2D= 3895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 6.06D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 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= 64 64 64 64 64 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -248.001061422104 -247.878713948291 0.122347473812 -248.109255381964 -0.230541433673 -248.152011222833 -0.042755840869 -248.159910861160 -0.007899638327 -248.163236010359 -0.003325149199 -248.163347128275 -0.000111117917 -248.163348029763 -0.000000901488 -248.163316071692 0.000031958071 -248.163316063086 0.000000008606 -248.163316148252 -0.000000085167 -248.163316186595 -0.000000038343 -248.163316188731 -0.000000002135 -248.163316188786 -0.000000000055 -248.163316188798 -0.000000000012 -248.163316189 15 2.474114182888e+02 -9.461577676764e+02 2.676170251243e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3081944. IVT= 31630 IEndB= 31630 NGot= 939524096 MDV= 937328227 LenX= 937328227 LenY= 937323690 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.75250992e-01 -1.37386089e+00 1.50027632e-05 1 2 3 4 5 6 7 8 9 10 11 12 8 7 6 6 6 1 1 1 1 1 1 1 -0.020072480 0.047887683 -0.000000010 -0.022466202 -0.002195595 -0.000004882 0.009446374 0.000252048 -0.000019005 0.024898104 0.017257118 -0.000000322 -0.000509711 -0.051384196 -0.000000617 0.009283686 -0.000285262 0.006608286 0.009261202 -0.000278412 -0.006583728 -0.004410126 0.001001822 0.001671880 -0.004410439 0.001001818 -0.001671886 0.010635588 -0.000057919 0.000000033 -0.003440813 -0.004921079 -0.000000022 -0.008215184 -0.008278024 0.000000274 0.051384196 0.014379888 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -248.175794115476 -248.176030333473 -0.000236217996 -248.175915656629 0.000114676843 -248.176054199864 -0.000138543234 -248.176059737439 -0.000005537575 -248.176096295351 -0.000036557912 -248.176096337601 -0.000000042250 -248.176096311535 0.000000026065 -248.176096346391 -0.000000034855 -248.176096346755 -0.000000000364 -248.176096346783 -0.000000000028 -248.176096346789 -0.000000000006 -248.176096346786 0.000000000003 -248.176096347 13 2.469825750036e+02 -9.326516100128e+02 2.611174050863e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3081944. IVT= 31630 IEndB= 31630 NGot= 939524096 MDV= 937328227 LenX= 937328227 LenY= 937323690 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) 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 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 -18.729690 -14.031473 -9.992979 -9.945434 -9.885089 -0.938441 -0.844355 -0.691636 -0.594487 -0.512915 -0.492037 -0.420879 -0.408562 -0.353135 -0.341040 -0.331128 -0.327309 -0.313439 -0.215172 -0.195986 -0.020181 0.048419 0.094651 0.105299 0.111308 0.145563 0.172302 0.180300 0.184068 0.194694 0.209185 0.246597 0.268922 0.285454 0.297361 0.324759 0.336889 0.345866 0.403007 0.429448 0.508975 0.565266 0.568252 0.625764 0.686691 0.739557 0.799651 0.882847 0.888962 0.902872 0.944793 1.005756 1.056491 1.091972 1.101807 1.119597 1.253375 1.366188 1.632004 22.373085 22.504857 22.623155 31.422062 41.524821 29.118098 22.047223 15.959582 15.960568 15.957303 2.529187 2.073929 1.479315 1.530811 1.634488 1.211708 0.966876 1.470974 1.801210 1.427485 1.518929 1.401332 1.159793 1.962907 2.279570 2.102048 1.190742 1.416696 1.151712 1.262557 1.329567 1.309354 1.276149 0.894860 1.312061 1.104331 1.030676 1.331043 1.494573 2.000347 1.772808 2.409021 1.186333 1.553096 2.293760 3.177765 2.179637 2.901729 2.093754 2.296120 2.681595 2.726037 2.740405 2.960257 3.034110 2.787440 2.923338 2.515912 2.661141 2.595277 2.623797 3.209077 2.981999 4.981187 57.398523 57.407222 57.380040 80.075055 105.849913 2.469825750036D+02 PT122.300S 2017-04-22T10:47:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C H H H H H H H -0.230207 -0.300915 -0.352745 -0.659160 -0.054469 0.219354 0.219336 0.245238 0.245236 0.199041 0.305085 0.164207 0.00000 -0.93844 -0.84436 -0.69164 -0.59449 -0.51291 -0.49204 -0.42088 -0.40856 -0.35313 -0.34104 -0.33113 -0.32731 -0.31344 -0.21517 -0.19599 -0.02018 0.04842 0.09465 0.10530 0.11131 0.14556 0.17230 0.18030 0.18407 0.19469 0.20918 0.24660 0.26892 0.28545 0.29736 0.32476 0.33689 0.34587 0.40301 0.42945 0.50898 0.56527 0.56825 0.62576 0.68669 0.73956 0.79965 0.88285 0.88896 0.90287 0.94479 1.00576 1.05649 1.09197 1.10181 1.11960 1.25337 1.36619 1.63200 22.37308 22.50486 22.62315 31.42206 41.52482 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 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 -18.72969 -14.03147 -9.99298 -9.94543 -9.88509 -0.93844 -0.84436 -0.69164 -0.59449 -0.51291 -0.49204 -0.42088 -0.40856 -0.35313 -0.34104 -0.33113 -0.32731 -0.31344 -0.21517 -0.19599 -0.02018 0.04842 0.09465 0.10530 0.11131 0.14556 0.17230 0.18030 0.18407 0.19469 0.20918 0.24660 0.26892 0.28545 0.29736 0.32476 0.33689 0.34587 0.40301 0.42945 0.50898 0.56527 0.56825 0.62576 0.68669 0.73956 0.79965 0.88285 0.88896 0.90287 0.94479 1.00576 1.05649 1.09197 1.10181 1.11960 1.25337 1.36619 1.63200 22.37308 22.50486 22.62315 31.42206 41.52482 0.58056 0.00000 -0.00005 0.00000 0.00000 -0.11022 0.05270 -0.01528 -0.02713 0.03423 -0.00495 0.00000 -0.02600 -0.04607 0.00000 0.02436 -0.02736 0.00000 0.00000 0.00052 0.00000 0.00270 -0.00759 -0.00673 0.01194 0.03433 0.00000 -0.00450 0.00000 -0.01421 -0.03890 0.00000 0.01296 0.00000 0.01483 -0.00169 0.02064 0.00000 -0.00415 -0.00234 0.03578 0.00000 -0.00403 -0.02121 -0.01185 0.00000 0.00798 0.01071 0.00458 0.00862 -0.01812 0.02329 0.00000 0.01072 0.00000 0.00822 -0.01414 -0.00078 0.14716 -0.00536 0.00170 -0.00177 0.00140 -1.73059 0.45931 -0.00001 -0.00002 -0.00002 0.00001 -0.14656 0.07035 -0.02052 -0.03647 0.04595 -0.00673 0.00000 -0.03480 -0.06131 0.00000 0.03247 -0.03661 0.00000 0.00000 0.00089 0.00000 0.00461 -0.01022 -0.00855 0.01528 0.04534 0.00000 -0.00573 0.00000 -0.01871 -0.05099 0.00000 0.01812 0.00000 0.02006 -0.00255 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0.01661 -0.04450 -0.06591 -0.09846 0.13919 0.04130 -0.02544 -0.11844 -0.00780 -0.67945 0.22895 0.61200 0.23310 -0.89360 -0.83023 -1.54192 -0.68512 0.64030 -0.39907 -0.51533 -0.07738 -0.60066 0.16727 -0.26111 0.34189 0.24561 -0.69707 0.10220 -0.31482 -0.07610 -0.07992 -0.56589 -0.01612 -0.18641 -0.25758 0.79585 -1.12556 -0.24562 -0.79920 -0.53961 -1.23684 -1.85984 0.22617 0.23701 -0.28783 0.42670 -0.01170 -0.10367 -0.14175 0.01166 0.02971 -0.00001 -0.00002 -0.00015 -0.00027 -0.00038 0.00080 0.00672 0.07315 -0.10107 -0.06970 -0.03008 0.00000 0.04803 -0.17293 0.00001 -0.05433 0.20840 -0.00001 0.00000 0.04569 0.00000 0.04008 0.02910 -0.00235 0.05520 0.00189 0.00001 0.12103 0.00002 -0.09872 -0.01551 0.00000 0.04104 0.00000 -0.01165 -0.15371 0.05483 0.00000 -0.03499 -0.01693 -0.10027 -0.00002 -0.16288 -0.02805 -0.05694 0.00000 -0.09708 -0.15285 -0.35584 0.07820 0.13401 0.28573 -0.00004 -0.90708 0.00012 0.67496 0.70450 0.48492 0.09027 0.01031 0.01922 0.00740 0.00102 0.00144 -0.00022 0.00021 0.00122 0.00027 0.00315 0.00919 -0.00167 -0.00474 -0.02518 -0.02344 -0.00738 0.00000 0.06808 -0.10851 0.00001 -0.06687 0.18420 0.00000 0.00000 0.10522 0.00000 0.19132 -0.29797 0.05140 0.25932 0.50024 0.00017 1.94269 0.00037 -0.89308 0.27371 0.00000 0.19362 0.00001 -0.10640 -0.89602 0.12416 0.00000 -0.90054 -0.78800 -0.81465 -0.00008 -0.58937 -0.54811 0.15869 -0.00002 -0.73182 -0.80745 0.63625 -0.47363 -0.73278 -0.87794 0.00008 1.74483 -0.00027 -1.77220 -1.21434 -0.48902 0.00394 -0.05885 -0.07944 -0.10667 -0.01142 0.00768 -0.00006 0.00004 -0.00017 -0.00015 -0.00004 0.02836 0.11732 -0.05585 0.04767 -0.21014 -0.12656 0.00000 0.05330 0.00302 0.00000 0.11793 -0.06539 0.00000 0.00000 0.03076 0.00000 0.12991 -0.00808 0.06851 -0.00486 0.08497 0.00000 0.00232 0.00000 0.01996 -0.07638 0.00000 0.08768 0.00000 -0.03393 0.01515 0.08643 0.00000 0.14001 0.10825 -0.01010 -0.00003 -0.18956 0.09507 -0.11406 0.00000 -0.50589 0.28856 -0.09994 0.20015 0.63536 -0.95450 0.00000 -0.10052 0.00003 0.25066 -0.51680 0.31771 0.18259 0.00944 0.00540 -0.00296 -0.00413 0.00972 0.00034 0.00098 0.00022 0.00071 0.00158 -0.02183 0.01058 -0.02325 0.01874 -0.10613 -0.09555 0.00000 0.03034 0.01413 0.00000 0.10636 -0.06991 0.00000 0.00000 0.08179 0.00000 1.66363 -0.31749 0.49571 -0.47843 0.78822 -0.00004 -0.14448 -0.00003 0.46413 -0.18826 -0.00001 0.21183 0.00005 -0.85956 0.26329 -0.15267 -0.00001 -0.08144 0.40302 -0.12271 -0.00005 -0.32239 0.86381 -0.61674 0.00006 1.97799 -0.85975 -0.70618 -1.53141 -0.28032 0.17763 0.00000 0.25204 -0.00002 -0.09376 0.70458 -0.02225 0.00200 -0.03026 -0.06016 -0.03971 -0.04336 -0.00751 -0.00024 -0.00020 -0.00068 -0.00015 -0.00005 0.03636 0.01354 -0.04066 -0.07813 0.09042 -0.16799 0.00000 -0.16534 0.06634 0.00000 -0.04774 0.04712 0.00000 0.00000 0.14971 0.00000 0.00809 -0.06229 0.01249 -0.10902 -0.05742 0.00000 -0.00564 0.00000 -0.01995 0.02719 0.00000 -0.03522 0.00000 0.06989 -0.04864 -0.05508 0.00000 0.24570 0.15332 -0.03954 -0.00002 -0.09771 -0.09102 0.00890 0.00000 -0.17167 -0.12594 -0.39105 -0.21291 0.45469 0.10404 0.00000 -0.41033 -0.00014 -1.18238 0.21115 -0.16070 0.31110 0.03977 -0.00108 -0.00210 0.01161 0.01769 0.00094 0.00047 0.00286 0.00133 0.00034 -0.00450 0.00186 -0.00287 -0.02168 0.01750 -0.07085 0.00000 -0.10461 0.09388 0.00000 -0.07272 0.05406 0.00000 0.00001 0.28647 0.00002 0.10791 -0.56291 0.33399 -0.72283 -0.51076 0.00001 -0.10657 -0.00004 -0.90436 0.18928 0.00000 -0.55948 -0.00008 1.20263 -0.31351 0.24539 -0.00004 2.41288 1.16887 0.64323 0.00007 0.48356 -0.42510 -1.19059 0.00002 -0.59665 0.19686 0.75487 1.01379 -1.88262 0.87278 0.00000 0.86131 0.00029 2.55683 -0.24988 0.39545 -1.34828 -0.14663 -0.01972 0.01823 -0.03017 -0.09591 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13253 0.85922 0.97396 0.86116 1.29626 1.05592 1.02389 0.43807 0.22898 0.38987 1.15923 0.83123 0.83180 0.67404 0.95556 0.96910 1.16889 0.06694 0.16048 0.49355 1.17435 0.81437 0.73564 0.61091 0.77711 0.89325 0.94883 0.08868 0.10960 0.17577 1.17423 0.81441 0.72741 0.67346 0.92880 0.84053 0.94373 0.18451 0.09912 0.25138 1.17458 0.81446 0.79659 0.34508 0.88021 0.89487 0.72714 0.13532 0.09074 0.18449 0.51495 0.26671 0.51495 0.26671 0.50898 0.24741 0.50898 0.24741 0.50930 0.29241 0.49928 0.20051 0.51230 0.32985 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C H H H H H H H -0.259860 -0.310800 -0.328512 -0.637588 -0.043489 0.218340 0.218339 0.243612 0.243612 0.198286 0.300204 0.157856 0.00000 1.03000524e+00 -1.37194356e+00 -5.21940831e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6180 -3.4871 0.0000 4.3605 -32.4572 -28.0743 -31.2715 4.2176 0.0000 0.0000 -1.8562 2.5267 -0.6705 4.2176 0.0000 0.0000 3.7833 -11.4325 0.0002 0.1646 -8.6889 0.0000 -0.7675 1.1626 0.0000 0.0000 -352.8266 -170.1172 -42.7082 -0.4065 -0.0006 -13.4193 0.0000 -0.0004 -0.0002 -90.5537 -65.1420 -38.7747 -0.0001 -0.0002 -7.6364 0 -248.1760963 1.715E-9 9.648E-4 -1.380035,1.8785632,-0.4985281,3.135674,0.0000263,0.0000124 C01 [X(C3H7N1O1)] 1.0300052 -1.3719436 -0.0000052 @ -0.000816291 0.001778693 -0.000000878 0.000966405 0.000749790 -0.000000157 -0.002709655 0.000040385 -0.000000464 0.002537125 0.001163185 0.000000158 0.001632950 -0.002425669 0.000002656 0.000245736 -0.000667331 0.000173752 0.000246497 -0.000667416 -0.000174031 -0.000804946 0.000174592 0.000251642 -0.000805042 0.000174709 -0.000251734 -0.000852626 -0.000908770 0.000000092 0.000371366 0.000097036 -0.000000066 -0.000011521 0.000490795 -0.000000970 66.0382 AuxInfo=1/0/N:4,3,5,2,1/CRV:3.3,5.1/rA:12O1NCCC3HHHHHHH/rB:;s2;s3;s1s2;s3;s3;s4;s4;s4;s2;s5;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000012319 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H7NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 66.0382 0 1 AuxInfo=1/0/N:4,3,5,2,1/CRV:3.3,5.1/rA:12O1NCCC3HHHHHHH/rB:;s2;s3;s1s2;s3;s3;s4;s4;s4;s2;s5;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16395.inp" -scrdir="/scratch/" chk=000012319-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000012319 1 2 3 4 5 6 7 8 9 10 11 12 16 14 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002674 0.000950 0.010512 0.004259 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.832230e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 176.3755324269 64 148 64 20 20 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 66.0382 AuxInfo=1/0/N:4,3,5,2,1/CRV:3.3,5.1/rA:12O1NCCC3HHHHHHH/rB:;s2;s3;s1s2;s3;s3;s4;s4;s4;s2;s5;/rC:;;;;;;;;;;;; 0.000000 2.375359 0.000000 3.115085 1.489195 0.000000 2.915462 2.561513 1.538851 0.000000 1.259200 1.385405 2.604336 3.058096 0.000000 3.866259 2.112472 1.108342 2.168886 3.290642 0.000000 3.866271 2.112467 1.108341 2.168885 3.290642 1.784708 0.000000 2.669285 2.865815 2.199857 1.100125 3.044578 3.099862 2.536388 0.000000 2.669294 2.865830 2.199856 1.100125 3.044598 2.536379 3.099859 1.779504 0.000000 4.009762 3.482276 2.158553 1.108292 4.143906 2.466846 2.466833 1.791707 1.791708 0.000000 3.224352 1.024039 2.137509 3.473363 2.039606 2.464107 2.464095 3.815682 3.815698 4.281011 0.000000 2.083653 2.057851 3.497746 4.154119 1.119576 4.070789 4.070793 4.127948 4.127965 5.223337 2.202283 0.000000 C3H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 66.0382 AuxInfo=1/0/N:4,3,5,2,1/CRV:3.3,5.1/rA:12O1NCCC3HHHHHHH/rB:;s2;s3;s1s2;s3;s3;s4;s4;s4;s2;s5;/rC:;;;;;;;;;;;; 8.2497321 4.1057336 2.8400126 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 990 NPrTT= 4977 LenC2= 982 LenP2D= 3895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 6.06D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 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= 64 64 64 64 64 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -248.017560297534 -247.839393894363 0.178166403171 -248.073321056027 -0.233927161664 -248.172126956972 -0.098805900945 -248.174698956656 -0.002571999684 -248.176004534499 -0.001305577842 -248.176107153831 -0.000102619332 -248.176115726758 -0.000008572926 -248.176116083675 -0.000000356917 -248.176084624376 0.000031459298 -248.176084672720 -0.000000048344 -248.176084672683 0.000000000038 -248.176084676411 -0.000000003729 -248.176084677512 -0.000000001101 -248.176084677524 -0.000000000012 -248.176084677531 -0.000000000007 -248.176084678 16 2.469826366391e+02 -9.326516950374e+02 2.611174412938e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3082052. IVT= 31738 IEndB= 31738 NGot= 939524096 MDV= 937328119 LenX= 937328119 LenY= 937323582 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3053483. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 2.26D-15 2.56D-09 XBig12= 6.49D+01 4.52D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.26D-15 2.56D-09 XBig12= 1.54D+01 1.66D+00. 36 vectors produced by pass 2 Test12= 2.26D-15 2.56D-09 XBig12= 6.28D-02 4.77D-02. 36 vectors produced by pass 3 Test12= 2.26D-15 2.56D-09 XBig12= 1.13D-05 6.06D-04. 17 vectors produced by pass 4 Test12= 2.26D-15 2.56D-09 XBig12= 4.15D-10 3.83D-06. 2 vectors produced by pass 5 Test12= 2.26D-15 2.56D-09 XBig12= 1.11D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 163 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 42.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 49.715 -2.733 48.168 0.000 0.000 28.973 74.535 -16.320 95.717 0.000 0.000 43.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT108.100S 2017-04-22T10:48:24.000+02:00 -18.72969 -14.03148 -9.99298 -9.94543 -9.88508 -0.93844 -0.84436 -0.69163 -0.59449 -0.51291 -0.49204 -0.42088 -0.40856 -0.35313 -0.34104 -0.33112 -0.32731 -0.31344 -0.21517 -0.19599 -0.02018 0.04842 0.09465 0.10530 0.11131 0.14557 0.17231 0.18031 0.18407 0.19469 0.20918 0.24663 0.26892 0.28545 0.29737 0.32478 0.33689 0.34587 0.40303 0.42945 0.50897 0.56527 0.56827 0.62576 0.68669 0.73956 0.79967 0.88285 0.88897 0.90287 0.94479 1.00574 1.05649 1.09197 1.10181 1.11960 1.25336 1.36620 1.63202 22.37308 22.50486 22.62316 31.42206 41.52482 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C H H H H H H H -0.259875 -0.310860 -0.328505 -0.637507 -0.043436 0.218338 0.218337 0.243581 0.243581 0.198273 0.300226 0.157847 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O N C C C -0.259875 -0.010634 0.108170 0.047928 0.114412 0.00000 -7.85345083e-01 1.52520127e+00 -5.47459116e-06 4.97147903e+01 -2.73349474e+00 4.81676818e+01 -1.18374471e-04 -8.36991976e-05 2.89730460e+01 -105.2465 -27.1697 -13.6485 0.0013 0.0014 0.0015 21.4495 230.3352 251.7567 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -105.0462 230.3291 251.7096 325.3238 379.4113 607.9971 782.6710 797.2369 811.8235 958.2934 1012.7598 1103.0951 1140.0450 1225.5301 1282.8578 1334.6070 1391.5305 1407.9468 1468.3667 1470.2425 1478.6226 1512.0047 1664.7278 2876.0007 2967.4670 2992.0654 3012.1739 3093.4351 3137.0195 3513.2928 2.0285 4.9597 1.1938 1.9853 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