Gaussian 09 GINC-KIMIK2029 CBGUSER 000070255 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 76.0562 0 1 AuxInfo=1/0/N:4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.2/rA:12NN2C3CC3C3HHHHHH/rB:s1;s1;s1;s3;s2s5;s3;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31401.inp" -scrdir="/scratch/" chk=000070255.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 000070255 1 2 3 4 5 6 7 8 9 10 11 12 14 14 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 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 R12 1 1 1 2 3 3 4 4 4 5 5 6 2 3 4 6 5 7 8 9 10 6 11 12 1.344 1.364 1.4432 1.3358 1.3734 1.0814 1.0929 1.0928 1.0927 1.4078 1.0799 1.0805 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 3 1 1 1 5 1 1 1 8 8 9 3 3 6 2 2 5 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 3 4 4 6 5 7 7 8 9 10 9 10 10 6 11 11 5 12 12 113.8264 119.7815 126.3921 103.122 105.868 122.292 131.84 108.3387 108.3418 109.5337 110.6291 109.9757 109.9808 104.4768 127.0532 128.47 112.7067 118.8656 128.4276 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 4 2 2 4 4 2 2 2 3 3 3 1 1 1 1 7 7 3 3 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 5 5 5 5 2 2 3 3 3 3 4 4 4 4 4 4 6 6 5 5 5 5 6 6 6 6 6 6 5 7 5 7 8 9 10 8 9 10 5 12 6 11 6 11 2 12 2 12 0.0119 -179.9925 -0.0164 179.9836 179.9883 -0.0117 -60.0361 60.0251 179.9985 119.9589 -119.9799 -0.0064 -0.0028 179.997 0.0131 -179.9929 -179.9869 0.0071 -0.0067 179.9936 179.9994 -0.0003 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 63 100 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= 1176 NPrTT= 6030 LenC2= 1169 LenP2D= 4694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 4.13D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01120 0.01638 0.02103 0.02151 0.02229 0.02284 0.02335 0.07640 0.07704 0.15678 0.15999 0.16000 0.16000 0.16130 0.16508 0.20408 0.23080 0.31962 0.34392 0.34490 0.34519 0.35460 0.35968 0.35978 0.36680 0.40574 0.43648 0.49235 0.52748 0.58274 RFO step: Lambda=-9.07608259D-06. 1 2 3 0.00117107 0.00000250 0.00000000 0.00000165 0.00000085 0.00000085 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.62419 2.61943 2.76648 2.58801 2.65598 2.05622 2.08434 2.08434 2.08163 2.70137 2.05482 2.05716 1.96103 2.08011 2.24205 1.81625 1.86224 2.13104 2.28990 1.92230 1.92227 1.90611 1.89749 1.90778 1.90778 1.83263 2.21770 2.23285 1.95263 2.08124 2.24931 -0.00011 3.14155 0.00021 -3.14156 -3.14146 -0.00004 -1.04650 1.04622 3.14145 2.09517 -2.09530 -0.00007 -0.00004 -3.14156 -0.00021 3.14150 3.14158 0.00010 0.00016 -3.14151 -3.14155 -0.00004 0.00149 -0.00108 -0.00013 -0.00013 -0.00008 -0.00004 -0.00007 -0.00007 -0.00012 -0.00061 -0.00007 0.00000 -0.00042 -0.00019 0.00061 -0.00017 0.00042 -0.00021 -0.00021 0.00006 0.00007 0.00008 -0.00006 -0.00008 -0.00008 0.00011 -0.00003 -0.00008 0.00005 -0.00011 0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00186 -0.00184 -0.00086 -0.00012 -0.00084 -0.00031 -0.00029 -0.00029 -0.00006 -0.00217 -0.00029 0.00003 -0.00184 0.00034 0.00151 0.00079 0.00117 -0.00101 -0.00016 -0.00077 -0.00078 0.00095 0.00014 0.00024 0.00023 0.00062 0.00002 -0.00064 -0.00074 0.00021 0.00052 -0.00007 -0.00003 0.00013 0.00006 0.00009 0.00001 0.00039 -0.00042 -0.00003 0.00043 -0.00038 0.00002 -0.00002 0.00003 -0.00013 -0.00007 -0.00005 0.00002 0.00009 0.00005 0.00003 -0.00002 0.00331 -0.00119 0.00004 0.00025 0.00006 0.00024 0.00005 0.00006 -0.00029 -0.00011 0.00007 0.00000 0.00019 -0.00228 0.00209 -0.00188 0.00082 0.00011 -0.00092 0.00112 0.00118 -0.00023 -0.00062 -0.00074 -0.00073 -0.00077 0.00026 0.00051 0.00164 -0.00169 0.00006 0.00039 0.00014 -0.00080 -0.00023 -0.00052 0.00005 -0.00021 0.00048 0.00015 -0.00051 0.00018 -0.00014 0.00018 -0.00014 0.00085 0.00043 0.00020 -0.00022 -0.00066 -0.00030 -0.00023 0.00013 0.00517 -0.00304 -0.00082 0.00012 -0.00078 -0.00007 -0.00024 -0.00023 -0.00034 -0.00228 -0.00022 0.00003 -0.00165 -0.00194 0.00360 -0.00109 0.00199 -0.00091 -0.00108 0.00035 0.00040 0.00071 -0.00048 -0.00050 -0.00050 -0.00014 0.00028 -0.00014 0.00090 -0.00148 0.00058 0.00031 0.00010 -0.00067 -0.00017 -0.00043 0.00006 0.00017 0.00005 0.00013 -0.00008 -0.00020 -0.00012 0.00017 -0.00011 0.00071 0.00036 0.00015 -0.00020 -0.00056 -0.00025 -0.00020 0.00011 2.62937 2.61640 2.76566 2.58813 2.65520 2.05615 2.08410 2.08410 2.08128 2.69910 2.05460 2.05719 1.95937 2.07817 2.24564 1.81515 1.86423 2.13014 2.28882 1.92264 1.92266 1.90682 1.89701 1.90727 1.90728 1.83249 2.21798 2.23271 1.95353 2.07977 2.24989 0.00021 -3.14153 -0.00046 3.14145 3.14129 0.00002 -1.04632 1.04627 3.14157 2.09510 -2.09549 -0.00019 0.00013 3.14151 0.00050 -3.14133 -3.14145 -0.00010 -0.00040 3.14142 3.14143 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001493 0.000301 0.004732 0.001170 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.900551e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 3 3 4 4 4 5 5 6 2 3 4 6 5 7 8 9 10 6 11 12 1.3887 1.3861 1.464 1.3695 1.4055 1.0881 1.103 1.103 1.1015 1.4295 1.0874 1.0886 -DE/DX = 0.0015|-DE/DX = -0.0011|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 3 1 1 1 5 1 1 1 8 8 9 3 3 6 2 2 5 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 3 4 4 6 5 7 7 8 9 10 9 10 10 6 11 11 5 12 12 112.3586 119.1817 128.4597 104.0634 106.6985 122.0997 131.2018 110.1394 110.1379 109.2119 108.7179 109.3075 109.3076 105.0019 127.0651 127.933 111.8777 119.2465 128.8758 -DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 4 2 2 4 4 2 2 2 3 3 3 1 1 1 1 7 7 3 3 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 5 5 5 2 2 3 3 3 3 4 4 4 4 4 4 6 6 5 5 5 5 6 6 6 6 6 5 7 5 7 8 9 10 8 9 10 5 12 6 11 6 11 2 12 2 -0.0061 -180.0024 0.0118 180.0019 180.0076 -0.0023 -59.9598 59.9438 179.9916 120.0446 -120.0518 -0.004 -0.002 180.002 -0.0121 -180.0054 -180.0009 0.0058 0.009 180.0045 180.0022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.2/rA:12NN2C3CC3C3HHHHHH/rB:s1;s1;s1;s3;s2s5;s3;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;;; 0.000000 1.343970 0.000000 1.364021 2.268901 0.000000 1.443237 2.411644 2.505886 0.000000 2.184349 2.284312 1.373449 3.592085 0.000000 2.098966 1.335768 2.198883 3.479835 1.407828 0.000000 2.146164 3.281530 1.081399 2.808960 2.244384 3.269579 0.000000 2.066343 2.693181 3.187546 1.092854 4.143696 3.850145 3.541797 0.000000 2.066306 2.693108 3.187621 1.092753 4.143612 3.850033 3.542034 1.797200 0.000000 2.081236 3.309822 2.618768 1.092709 3.925970 4.170674 2.471148 1.790043 1.790016 0.000000 3.236065 3.324543 2.200021 4.608155 1.079936 2.244971 2.746097 5.170046 5.169948 4.818589 0.000000 3.124455 2.084560 3.256703 4.437493 2.245098 1.080532 4.311916 4.706556 4.706415 5.205689 2.751240 0.000000 8.8914074 3.7807419 2.6988705 -9.88990 -0.98503 -0.77774 -0.72378 -0.63742 -0.55006 -0.50827 -0.48085 -0.43411 -0.39854 -0.38663 -0.36728 -0.35212 -0.34432 -0.23292 -0.22144 -0.21714 -0.01371 0.03437 0.08565 0.09484 0.11815 0.13780 0.14609 0.16375 0.16471 0.18506 0.19685 0.20829 0.22389 0.25319 0.30586 0.31968 0.33274 0.34658 0.34706 0.39329 0.40802 0.41593 0.42690 0.46152 0.53392 0.54716 0.54789 0.59762 0.62270 0.63106 0.69909 0.79254 0.82609 0.86345 0.91474 1.01177 1.04035 1.06780 1.07670 1.11299 1.17644 1.22411 1.39604 1.43499 22.34271 22.51770 22.54709 22.70107 31.39677 31.51396 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 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 -14.06881 -14.00889 -9.93457 -9.92758 -9.90558 -9.88990 -0.98503 -0.77774 -0.72378 -0.63742 -0.55006 -0.50827 -0.48085 -0.43411 -0.39854 -0.38663 -0.36728 -0.35212 -0.34432 -0.23292 -0.22144 -0.21714 -0.01371 0.03437 0.08565 0.09484 0.11815 0.13780 0.14609 0.16375 0.16471 0.18506 0.19685 0.20829 0.22389 0.25319 0.30586 0.31968 0.33274 0.34658 0.34706 0.39329 0.40802 0.41593 0.42690 0.46152 0.53392 0.54716 0.54789 0.59762 0.62270 0.63106 0.69909 0.79254 0.82609 0.86345 0.91474 1.01177 1.04035 1.06780 1.07670 1.11299 1.17644 1.22411 1.39604 1.43499 22.34271 22.51770 22.54709 22.70107 31.39677 31.51396 0.59298 -0.00040 -0.00001 -0.00003 0.00000 0.00000 -0.09873 -0.06589 0.00527 0.03817 -0.00542 -0.04675 0.00578 0.00000 0.00377 -0.00370 -0.01285 0.00000 -0.00486 0.02005 0.00000 0.00000 0.00000 0.00000 0.04171 0.03776 0.04943 -0.00064 -0.01185 0.00007 0.01015 -0.03365 0.00524 -0.02423 0.00001 0.01845 -0.00002 0.03538 -0.03880 0.01742 0.00012 0.02551 -0.00002 0.01205 0.01370 0.01375 0.02354 0.01407 -0.00003 0.02176 0.00000 0.00849 -0.00228 0.00508 0.00916 0.00784 -0.00228 -0.01857 0.05860 -0.00018 -0.03759 -0.00183 -0.03474 -0.04846 0.11067 0.00016 -0.00911 -0.01173 -0.00053 0.00759 -1.55693 0.82367 0.44318 -0.00024 0.00005 0.00005 0.00001 -0.00001 -0.12664 -0.08522 0.00699 0.04972 -0.00700 -0.06123 0.00747 0.00001 0.00507 -0.00490 -0.01694 0.00000 -0.00633 0.02638 0.00001 0.00000 0.00000 -0.00001 0.05533 0.04875 0.06422 0.00006 -0.01512 0.00008 0.01184 -0.04539 0.00637 -0.03193 0.00001 0.02353 -0.00003 0.04763 -0.05397 0.02285 0.00015 0.03493 -0.00003 0.01942 0.01890 0.02085 0.03272 0.02038 -0.00004 0.03032 0.00001 0.01183 -0.00267 0.00844 0.01431 0.01260 -0.00406 -0.02883 0.09736 -0.00029 -0.06215 -0.00230 -0.05939 -0.08310 0.18796 -0.00036 0.00588 0.00774 0.00024 -0.00503 1.70393 -0.90558 0.01464 -0.00009 -0.00008 -0.00010 -0.00021 0.00002 0.36145 0.25262 -0.02328 -0.14970 0.02171 0.19069 -0.02158 -0.00002 -0.01751 0.01601 0.05110 0.00001 0.01809 -0.08472 -0.00002 -0.00001 0.00000 0.00002 -0.17690 -0.11019 -0.15089 -0.02703 0.03075 -0.00013 0.00381 0.15188 0.00133 0.08945 -0.00004 -0.04197 0.00012 -0.16602 0.24952 -0.06125 -0.00038 -0.14156 0.00022 -0.14812 -0.07495 -0.13438 -0.13047 -0.12881 0.00032 -0.11196 -0.00001 -0.03161 0.01922 -0.09025 -0.06204 -0.08943 0.04285 0.22586 -0.89032 0.00262 0.55428 0.00906 0.62083 0.80887 -1.97815 0.08976 0.00800 -0.00073 0.00623 -0.00644 -0.45129 0.25175 -0.01498 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-0.00021 -0.00046 -0.00046 0.01618 -0.04105 0.00452 0.07351 -0.08086 0.10893 -0.07632 -0.00001 0.12995 0.10177 0.07263 0.00017 0.19089 -0.06077 -0.00002 -0.00003 0.00001 -0.00001 0.04836 0.03146 0.01764 -0.03264 0.04666 -0.00008 -0.04862 -0.12092 0.02621 -0.06139 0.00002 -0.01578 0.00001 -0.06787 -0.06904 0.10765 0.00074 -0.01690 0.00000 0.03054 -0.18570 -0.12455 -0.10447 0.11389 -0.00041 -0.08333 -0.00003 -0.02192 0.01048 -0.08074 0.05072 0.12439 -0.09099 0.08329 -0.03361 0.00118 0.47057 -0.53851 -1.11385 0.16676 -0.08537 0.77834 0.03392 -0.01376 0.01401 0.00110 0.01254 0.01965 0.00018 0.00203 -0.00071 0.00186 0.00146 0.00131 -0.00919 0.01258 0.01264 -0.00525 0.00312 0.02467 -0.01686 0.00000 0.07433 0.08806 0.06298 0.00012 0.14694 -0.06023 -0.00001 -0.00002 0.00002 -0.00003 0.29489 0.08147 0.02111 0.02245 0.01876 -0.00196 -0.71701 -0.69963 -0.08877 -0.31922 0.00032 -0.62890 0.00025 -1.51398 -0.58047 1.99827 0.01420 0.56689 -0.00187 1.60115 -2.22641 0.27472 -0.75502 0.39910 -0.00179 -2.14977 0.00252 1.57387 -0.90472 0.22226 0.13253 -0.67706 0.19829 -1.74761 -0.48370 -0.00331 -1.37394 1.14042 3.34062 -0.35038 0.48986 -2.43218 -0.11511 0.04080 0.01009 0.02362 -0.05435 -0.09773 1 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 65 66 67 68 69 70 71 72 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.15922 0.83104 0.84860 0.61748 0.99759 0.95475 1.13411 0.05047 0.05854 0.39200 1.15994 0.83016 0.90463 0.79290 0.95393 1.00104 0.91870 0.02466 0.15428 0.29385 1.17432 0.81438 0.76474 0.40619 0.89522 0.89349 0.84296 0.05269 0.10909 0.24380 1.17420 0.81440 0.74218 0.67046 0.76843 0.97323 0.97725 0.06107 0.19101 0.21770 1.17430 0.81429 0.75377 0.47291 0.93359 0.90715 0.82508 0.12321 0.03669 0.27078 1.17434 0.81431 0.77364 0.44564 0.88062 0.93220 0.81917 0.09469 0.13977 0.24649 0.51461 0.22235 0.51338 0.23533 0.51342 0.23526 0.51484 0.26719 0.51401 0.23002 0.51787 0.22438 -1.2809 -2.2260 -0.0001 2.5682 -28.6893 -36.0443 -37.8871 1.8734 0.0000 -0.0008 5.5176 -1.8374 -3.6802 1.8734 0.0000 -0.0008 3.6063 -8.3672 0.0001 4.6201 1.4005 -0.0018 -2.0559 2.7673 0.0006 0.0010 -376.4455 -185.2638 -45.8449 -3.4536 -0.0017 8.4851 -0.0043 -0.0005 -0.0010 -87.3485 -77.6265 -42.9806 0.0007 0.0001 -2.3536 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.2/rA:12NN2C3CC3C3HHHHHH/rB:s1;s1;s1;s3;s2s5;s3;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;;; 0.000000 1.388664 0.000000 1.386143 2.305264 0.000000 1.463957 2.460489 2.566868 0.000000 2.239721 2.319066 1.405484 3.675003 0.000000 2.174447 1.369517 2.249224 3.567196 1.429505 0.000000 2.169870 3.328609 1.088104 2.883644 2.274668 3.324006 0.000000 2.114630 2.764006 3.270722 1.102984 4.250324 3.960433 3.634977 0.000000 2.114610 2.763872 3.270740 1.102983 4.250390 3.960378 3.635047 1.792753 0.000000 2.101877 3.367772 2.688948 1.101549 4.022141 4.269444 2.561221 1.798174 1.798174 0.000000 3.296510 3.366551 2.236065 4.698963 1.087362 2.266479 2.778042 5.284874 5.284980 4.925010 0.000000 3.207481 2.125421 3.315973 4.529157 2.276389 1.088604 4.374252 4.821263 4.821188 5.309182 2.781212 0.000000 8.6304205 3.5965838 2.5806348 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= 72 72 72 72 72 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= 1176 NPrTT= 6030 LenC2= 1167 LenP2D= 4665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 4.28D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -265.031544860721 -265.046872890645 -0.015328029924 -265.120221887975 -0.073348997330 -265.132165292882 -0.011943404908 -265.137820960492 -0.005655667610 -265.138377185235 -0.000556224742 -265.138414271297 -0.000037086062 -265.138417759078 -0.000003487781 -265.138431296060 -0.000013536982 -265.138431323937 -0.000000027877 -265.138431331539 -0.000000007602 -265.138431334593 -0.000000003054 -265.138431335589 -0.000000000996 -265.138431335622 -0.000000000033 -265.138431335627 -0.000000000005 -265.138431335625 0.000000000002 -265.138431336 16 2.643884959344e+02 -1.071364601927e+03 3.147472980408e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4383890. IVT= 34990 IEndB= 34990 NGot= 939524096 MDV= 936034601 LenX= 936034601 LenY= 936028976 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.03938291e-01 -8.75780651e-01 -3.38400091e-05 1 2 3 4 5 6 7 8 9 10 11 12 7 7 6 6 6 6 1 1 1 1 1 1 -0.031911260 -0.021632296 0.000023117 -0.009395994 0.027430133 -0.000016863 -0.011635389 -0.018867399 -0.000021760 -0.002930389 0.002560654 0.000068136 0.027242580 -0.006907776 0.000017168 0.037477344 0.016781185 -0.000005579 -0.001394904 -0.003670327 -0.000007878 -0.007143299 0.003295965 0.003273125 -0.007158739 0.003323820 -0.003328106 -0.002896104 -0.004346423 -0.000004100 0.004634672 -0.001261074 0.000003251 0.005111482 0.003293539 -0.000000511 0.037477344 0.012425606 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -265.144672737500 -265.144683131509 -0.000010394008 -265.144679190420 0.000003941088 -265.144690134718 -0.000010944298 -265.144690534318 -0.000000399600 -265.144690550632 -0.000000016314 -265.144690552539 -0.000000001906 -265.144690552907 -0.000000000368 -265.144690552911 -0.000000000004 -265.144690552910 0.000000000001 -265.144690553 10 2.639058373850e+02 -1.061846976253e+03 3.103339298447e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4383890. IVT= 34990 IEndB= 34990 NGot= 939524096 MDV= 936034601 LenX= 936034601 LenY= 936028976 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 65 66 67 68 69 70 71 72 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 -14.071732 -14.012037 -9.940659 -9.934615 -9.913240 -9.897136 -0.956987 -0.766457 -0.710096 -0.635521 -0.540287 -0.509023 -0.474909 -0.422142 -0.399795 -0.385176 -0.365256 -0.345302 -0.344169 -0.231052 -0.219737 -0.213581 -0.023210 0.026125 0.080809 0.088554 0.110819 0.131927 0.136821 0.160103 0.160499 0.171833 0.190323 0.204305 0.222981 0.248360 0.307493 0.308007 0.314404 0.340992 0.348132 0.385518 0.405093 0.407609 0.411317 0.462461 0.500087 0.545843 0.547393 0.581174 0.620889 0.623994 0.681564 0.780319 0.823403 0.859941 0.907361 1.003493 1.043106 1.051973 1.073685 1.101454 1.165699 1.215135 1.393211 1.422472 22.338356 22.505501 22.534553 22.672707 31.401178 31.492671 22.046578 22.048945 15.957505 15.957035 15.956010 15.956237 1.919384 1.839518 1.790910 1.650371 1.555770 1.568814 1.222630 1.112994 1.251290 1.487820 1.327967 1.337647 1.162445 1.935706 1.468200 1.399143 1.873810 1.509134 1.426789 1.224274 1.563667 1.281985 1.334535 1.291148 0.860654 1.541744 1.281650 0.955494 1.514680 1.347091 1.284695 1.997417 2.279873 1.207548 1.350863 1.939887 1.504431 2.055551 2.077206 1.969208 3.516569 2.023936 2.133706 2.195411 2.212695 2.055336 2.654985 2.518612 2.819877 2.841089 2.926831 2.519646 2.963353 2.518229 2.686847 2.631751 2.760110 3.063874 3.542107 3.596461 57.408528 57.398868 57.396053 57.387471 80.091772 80.053094 2.639058373850D+02 PT137.600S Fri Jun 9 07:18:12 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C H H H H H H -0.043800 -0.034086 -0.196873 -0.589925 -0.311764 -0.320882 0.263039 0.251285 0.251321 0.217961 0.255965 0.257758 0.00000 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-0.63552 -0.54029 -0.50902 -0.47491 -0.42214 -0.39980 -0.38518 -0.36526 -0.34530 -0.34417 -0.23105 -0.21974 -0.21358 -0.02321 0.02612 0.08081 0.08855 0.11082 0.13193 0.13682 0.16010 0.16050 0.17183 0.19032 0.20431 0.22298 0.24836 0.30749 0.30801 0.31440 0.34099 0.34813 0.38552 0.40509 0.40761 0.41132 0.46246 0.50009 0.54584 0.54739 0.58117 0.62089 0.62399 0.68156 0.78032 0.82340 0.85994 0.90736 1.00349 1.04311 1.05197 1.07368 1.10145 1.16570 1.21513 1.39321 1.42247 22.33836 22.50550 22.53455 22.67271 31.40118 31.49267 0.59303 -0.00023 0.00000 -0.00002 0.00000 0.00000 -0.09955 -0.06435 0.00358 0.03776 -0.00796 -0.04784 0.00304 0.00000 0.00147 -0.00636 0.01132 -0.00398 0.00000 0.01978 0.00000 0.00000 0.00000 0.00001 0.06502 0.01809 0.04725 -0.00396 -0.00804 0.01041 0.00001 0.02769 -0.01097 -0.01661 -0.00001 0.02035 0.00026 0.03793 -0.03127 0.01079 0.00001 0.02165 -0.00001 0.00721 0.01032 0.01483 0.02642 0.00364 -0.00004 0.01937 0.00534 0.00001 0.00358 0.00452 0.00997 0.00599 -0.00358 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0.13996 -0.01664 -0.08604 -0.11752 -0.03193 0.04643 -0.00321 0.00012 0.00015 0.00008 -0.00041 -0.00038 -0.00019 0.00780 -0.01735 0.05711 0.06134 0.11541 0.02505 -0.09609 -0.00001 -0.14551 0.15568 -0.13018 -0.08358 0.00001 -0.04776 0.00000 -0.00001 0.00000 0.00001 0.05460 -0.00744 -0.00978 -0.02245 -0.07347 -0.06628 -0.00002 0.02996 -0.11653 -0.05497 0.00000 0.05378 0.00017 0.01790 -0.05677 -0.11518 -0.00008 -0.17646 0.00017 -0.08592 0.08526 -0.10824 -0.00867 -0.12508 0.00126 0.00452 -0.02128 -0.00001 -0.05848 -0.07377 0.08014 -0.06942 0.19430 -0.14188 0.08493 0.00000 0.21153 -0.69867 0.01291 -1.05858 -0.57356 -0.66525 0.03162 -0.00635 -0.00339 -0.00381 -0.01144 -0.00614 -0.00114 -0.00093 -0.00150 0.00113 0.00086 0.00013 0.01418 -0.00415 -0.00720 -0.00298 0.02606 0.00298 -0.03155 0.00000 -0.06507 0.12455 -0.08413 -0.06035 0.00000 -0.12278 0.00001 -0.00001 -0.00001 0.00001 0.41465 0.00750 -0.27454 -0.06388 -0.20052 -0.78183 -0.00022 0.37341 -0.62196 -0.34352 -0.00010 0.20885 0.00321 0.32783 -0.45746 -2.33701 -0.00161 -1.94481 0.00159 -0.63211 1.73573 -1.00562 0.25074 0.67142 -0.00621 -1.31218 -2.26562 -0.00048 1.42314 0.12244 0.03485 -0.35716 -0.93829 -0.65264 -0.56366 -0.00025 -1.07529 1.83371 -0.09082 2.85466 2.01266 2.56574 -0.06018 0.04106 0.04199 0.03296 0.10176 0.05504 -0.00005 -0.00040 -0.00008 -0.00020 -0.00046 -0.00046 0.01621 -0.04324 0.00192 0.07034 -0.08878 0.11576 -0.06880 -0.00001 0.14357 0.09687 -0.04763 0.18798 -0.00003 -0.05003 0.00001 0.00001 -0.00001 0.00000 0.06285 0.00671 0.02919 -0.00396 0.08102 -0.04533 0.00000 0.11186 -0.03633 -0.02743 -0.00002 -0.02927 -0.00030 -0.05025 -0.10291 0.08399 0.00009 -0.01186 0.00026 -0.18519 -0.06512 -0.11376 -0.04720 -0.16474 0.00170 -0.07706 -0.00339 -0.00003 0.00000 -0.08631 0.04068 0.12516 -0.10082 0.03373 -0.14488 -0.00010 0.45807 -0.56600 -1.10017 0.13385 -0.00842 0.76742 0.03337 -0.01355 0.01233 0.00196 0.01137 0.02035 0.00006 0.00206 -0.00066 0.00171 0.00132 0.00144 -0.00987 0.01374 0.01459 -0.00192 -0.00517 0.02968 -0.01644 -0.00001 0.08881 0.08929 -0.04258 0.15106 -0.00002 -0.05371 0.00001 0.00001 -0.00003 0.00001 0.30944 -0.04399 0.09385 0.06192 0.21003 -0.76458 -0.00022 0.66085 -0.00785 -0.10050 -0.00027 -0.76907 -0.00692 -1.08497 -1.16499 1.65625 0.00165 0.69651 0.00393 -2.43822 0.06452 0.70833 -0.57885 -1.14453 0.01222 -1.93012 1.78691 -0.00088 -0.87793 0.34698 0.09989 -0.59418 0.23562 -1.40193 -0.45536 -0.00003 -1.65140 1.27440 3.22010 -0.33138 0.26113 -2.47506 -0.11332 0.03771 0.01363 0.01194 -0.04514 -0.10834 1 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 65 66 67 68 69 70 71 72 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.15930 0.83104 0.84683 0.65185 0.97921 0.93973 1.12615 0.06656 0.07504 0.39790 1.16007 0.83008 0.91000 0.82006 0.93419 0.97512 0.91266 0.04231 0.16869 0.30668 1.17438 0.81442 0.76558 0.42234 0.87789 0.88634 0.83291 0.05108 0.10160 0.25113 1.17424 0.81444 0.74006 0.68133 0.75708 0.96794 0.97168 0.06444 0.19374 0.22010 1.17436 0.81433 0.75429 0.48880 0.92057 0.89462 0.81858 0.12369 0.03794 0.27904 1.17442 0.81434 0.77400 0.46070 0.86735 0.92202 0.80592 0.08063 0.13262 0.25400 0.51157 0.22797 0.50918 0.23893 0.50918 0.23892 0.51095 0.26982 0.51079 0.23837 0.51287 0.23306 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C H H H H H H -0.073610 -0.059852 -0.177662 -0.585044 -0.306214 -0.285999 0.260456 0.251890 0.251894 0.219225 0.250847 0.254069 0.00000 -5.06254245e-01 -8.72237278e-01 6.76756388e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2868 -2.2170 0.0002 2.5634 -27.8475 -36.0182 -38.3319 1.9482 0.0002 0.0001 6.2183 -1.9523 -4.2660 1.9482 0.0002 0.0001 1.6608 -8.4080 0.0032 4.6424 2.0789 0.0018 -2.4676 2.8451 0.0010 -0.0007 -387.0047 -189.8186 -46.7871 -3.6126 0.0015 8.9902 0.0026 -0.0012 0.0023 -90.3070 -81.3595 -44.2471 -0.0008 0.0006 -2.4018 0 -265.1446906 5.046E-9 6.239E-4 4.6231791,-1.4514973,-3.1716817,1.4484102,0.0001234,0.0000578 C01 [X(C4H6N2)] -0.5062542 -0.8722373 0.0000677 @ -0.000735955 -0.002805090 -0.000016694 0.000923754 0.001371389 0.000004210 -0.000165789 0.001411357 0.000027121 0.000242536 0.000252935 -0.000004403 -0.000098539 0.000333250 -0.000021418 0.000033999 -0.000740789 0.000012289 0.000014312 0.000033789 0.000000724 -0.000035492 -0.000058886 -0.000072963 -0.000038236 -0.000058664 0.000073367 -0.000033008 0.000140372 0.000000233 -0.000047898 0.000065198 -0.000002518 -0.000059683 0.000055139 0.000000051 76.0562 AuxInfo=1/0/N:4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.2/rA:12NN2C3CC3C3HHHHHH/rB:s1;s1;s1;s3;s2s5;s3;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000070255 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H6N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 76.0562 0 1 AuxInfo=1/0/N:4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.2/rA:12NN2C3CC3C3HHHHHH/rB:s1;s1;s1;s3;s2s5;s3;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14193.inp" -scrdir="/scratch/" chk=000070255-Freq.chk nprocshared=4 mem=3GB #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 000070255 1 2 3 4 5 6 7 8 9 10 11 12 14 14 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 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| 0.002813 0.000625 0.007082 0.002013 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.056002e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 222.4625193183 72 168 72 22 22 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 76.0562 AuxInfo=1/0/N:4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.2/rA:12NN2C3CC3C3HHHHHH/rB:s1;s1;s1;s3;s2s5;s3;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;;; 0.000000 1.388664 0.000000 1.386144 2.305264 0.000000 1.463956 2.460488 2.566868 0.000000 2.239721 2.319066 1.405484 3.675003 0.000000 2.174448 1.369518 2.249223 3.567196 1.429504 0.000000 2.169871 3.328609 1.088104 2.883645 2.274668 3.324006 0.000000 2.114630 2.764006 3.270722 1.102984 4.250323 3.960433 3.634978 0.000000 2.114609 2.763872 3.270741 1.102983 4.250390 3.960378 3.635048 1.792753 0.000000 2.101876 3.367771 2.688948 1.101549 4.022140 4.269444 2.561221 1.798173 1.798174 0.000000 3.296510 3.366551 2.236064 4.698963 1.087362 2.266479 2.778041 5.284874 5.284980 4.925010 0.000000 3.207481 2.125421 3.315974 4.529157 2.276389 1.088604 4.374252 4.821263 4.821188 5.309182 2.781213 0.000000 C4H6N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.2/rA:12NN2C3CC3C3HHHHHH/rB:s1;s1;s1;s3;s2s5;s3;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;;; 8.6304210 3.5965839 2.5806349 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= 1176 NPrTT= 6030 LenC2= 1167 LenP2D= 4665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 4.28D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -265.044394980218 -265.049297679261 -0.004902699044 -265.126152385368 -0.076854706107 -265.138964762801 -0.012812377432 -265.143964305128 -0.004999542327 -265.144598829444 -0.000634524316 -265.144656083176 -0.000057253732 -265.144659922396 -0.000003839220 -265.144687715825 -0.000027793429 -265.144687738519 -0.000000022694 -265.144687746622 -0.000000008103 -265.144687749362 -0.000000002740 -265.144687751843 -0.000000002481 -265.144687751874 -0.000000000030 -265.144687751878 -0.000000000004 -265.144687752 15 2.639058440713e+02 -1.061846972074e+03 3.103339209329e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4384010. IVT= 35110 IEndB= 35110 NGot= 402653184 MDV= 399163569 LenX= 399163569 LenY= 399157944 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= 2628 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= 402652988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4359827. 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= 2628 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= 2.82D-15 2.56D-09 XBig12= 1.02D+02 5.89D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.82D-15 2.56D-09 XBig12= 4.08D+01 1.99D+00. 36 vectors produced by pass 2 Test12= 2.82D-15 2.56D-09 XBig12= 1.79D-01 7.47D-02. 36 vectors produced by pass 3 Test12= 2.82D-15 2.56D-09 XBig12= 3.74D-05 1.05D-03. 22 vectors produced by pass 4 Test12= 2.82D-15 2.56D-09 XBig12= 3.56D-09 1.06D-05. 4 vectors produced by pass 5 Test12= 2.82D-15 2.56D-09 XBig12= 3.22D-13 9.68D-08. 1 vectors produced by pass 6 Test12= 2.82D-15 2.56D-09 XBig12= 9.76D-17 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.72D-16 Solved reduced A of dimension 171 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 51.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.295 0.644 57.334 -0.001 0.001 28.561 120.622 -0.547 115.911 -0.003 0.001 41.268 (Enter /mnt/data/applications/G09/g09/l716.exe) PT120S Fri Jun 9 07:18:48 2017 -14.07173 -14.01204 -9.94066 -9.93461 -9.91324 -9.89714 -0.95699 -0.76646 -0.71010 -0.63552 -0.54029 -0.50902 -0.47491 -0.42214 -0.39980 -0.38518 -0.36526 -0.34530 -0.34417 -0.23105 -0.21974 -0.21358 -0.02321 0.02612 0.08081 0.08855 0.11082 0.13193 0.13682 0.16010 0.16051 0.17183 0.19032 0.20431 0.22299 0.24836 0.30749 0.30801 0.31440 0.34099 0.34813 0.38552 0.40509 0.40761 0.41132 0.46246 0.50009 0.54584 0.54739 0.58117 0.62088 0.62400 0.68156 0.78032 0.82340 0.85994 0.90736 1.00349 1.04311 1.05197 1.07369 1.10145 1.16570 1.21513 1.39321 1.42247 22.33836 22.50550 22.53455 22.67271 31.40118 31.49267 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C H H H H H H -0.073580 -0.059864 -0.177683 -0.585040 -0.306224 -0.285999 0.260459 0.251889 0.251892 0.219226 0.250857 0.254066 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 N N C C C C -0.073580 -0.059864 0.082776 0.137967 -0.055367 -0.031933 0.00000 5.26089922e-01 8.60432053e-01 6.76384327e-05 6.72950096e+01 6.43528519e-01 5.73335905e+01 -1.09178246e-03 6.71909359e-04 2.85609449e+01 -12.4885 -0.0010 -0.0007 0.0007 14.5404 18.7573 35.0992 216.6821 354.8333 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 34.1006 216.6661 354.8298 608.7150 637.5624 675.0985 744.9695 816.0761 873.2975 905.2739 934.5333 1008.1775 1065.7551 1078.6959 1123.8395 1197.0807 1257.2264 1299.3478 1388.6523 1409.7978 1441.1477 1457.8737 1490.8872 1497.8072 3003.1523 3094.5341 3118.4871 3218.5735 3226.2676 3252.0985 1.1135 2.8864 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