Gaussian 16 vs 09 ベンチマーク

今年発売された Gaussian 16 ! 新機能も気になるところですが、既存の Gaussian 09 とどれほどの差があるのかという点も気になります。

今回は、構造最適化、遷移状態構造の最適化、振動計算について2つを比較してみました。
今回行った比較から log ファイルの中身や座標、エネルギー、振動など全てにおいて差が見られましたので、以下簡単にまとめました。

今回の記事では、たった 12 個の計算しか行っていませんが、今後暇を見てベンチマークを作成していきたいと考えています。
最近大変忙しく、ソースコードを読んでいる暇がありませんので、、、なぜ差があるのかについては調べていません。。。コンパイルの過程にも問題がある可能性かもしれません、、、。

【2017.04.22 追記】
g16 と g09 ではデフォルトの grid が違うため、正しく評価できてないとの指摘がありました。そのせいで、計算値にズレが生じているとのことです。
そこで、grid 値を揃えて再度検証してみました。

また、より詳細なベンチマークが HPC ソリューションさんから出ているようです。
http://www.hpc.co.jp/benchmark20170307.html

テスト環境

CPU: Intel CPU Core i7-7700 3.6GHz 8Mキャッシュ 4コア/8スレッド
m/b: ASUS PRIME H270-PRO
メモリ(64 GB): Crucial DDR4 2400 MHz 16GB 4枚
SSD: M.2 SSD_250 GB Samsung SSD 960 EVO M.2 Type2280 NVMe1.2

input ファイル

通常のベンチマーク測定で扱う化合物は、面白みがありませんので、実践的な系として実際に論文になっているものを input として用いることにしました。

“(2 + 1)-Cycloaddition Reactions Give Further Evidence of the Nitrenium-like Character of 1-Aza-2-azoniaallene Salts”
J. Org. Chem., 2017, 82 (7), pp 4001–4005. DOI: 10.1021/acs.joc.7b00407
Nezar Al-Bataineh, Kendall N. Houk, Matthias Brewer and Xin Hong

今回は、ケンダール・ハウク Kendall N. Houk らが報告した (2 + 1)-Cycloaddition Reactions を取り上げました。SI の 14, TS15, 16, TS17 の座標を利用しました。

本記事では実際に座標を載せることはしませんので、ご自身で論文と SI をダウンロードしてください。

ベンチマーク測定は 1.構造最適化、2.遷移状態構造の最適化、3.振動計算化合物の3種類について行いました。IRC 計算は今回は行いませんでした。論文では、M06-2X/6-311+G(d,p)//B3LYP/6-31G(d)で計算されていますが、今回は B3LYP/6-31+G(d,p) で計算しました。

まず、14, 16 の構造を用いて構造最適化を行いました。キーワードはシンプルにするため、細かい設定は一切行いませんでした。

%mem=10000MB
%nprocshared=8
%nosave
# b3lyp/6-31+g(d,p) opt geom=connectivity

次に TS15, TS17 の構造を用いて遷移状態構造最適化を行いました。キーワードの記載は省略します。

その後、構造最適化された遷移状態の座標を用いて振動計算を行いました。いつもは、chk ファイルから情報を読み込んで計算時間を短縮させていますが、今回はベンチマーク測定なので、そのようなことはしませんでした。そのため、今回行った全ての計算でchk ファイルを保存しませんでした。

%mem=10000MB
%nprocshared=8
%nosave
#p b3lyp/6-31+g(d,p) freq geom=connectivity

計算時間について(grid を揃えた比較)

g16 では、デフォルトで ultrafine の精度ですが、g09 では デフォルトで fine です。そのため、両方に int=grid=ultrafine というキーワードを追加して比較しました。

計算時間の比較結果を以下にまとめました。縦軸が時間(min.)を表しています。

計算速度は gaussian16 の方が約 1.2 倍早かったです。また、grid を揃えたところ、計算値が一致しました。

管理人の持っている g16 は AVX2 版ですが、 g09 の方は覚えていません。。。

計算時間について(grid を揃えていないデータ)

g09 と g16 の計算時間の比較を以下にまとめました。縦軸が時間(min.)を表しています。grid などキーワード指定しない状態で計算させた場合、両者にあまり大きな差はありませんでした。言い換えれば、同じ計算時間の場合 gaussian 16 の方が精度が高いということでしょうか。

g16 は log ファイルの最後に cpu 時間と実際にかかった時間の両方が表示されます。今回は 8 スレッドで計算しました。実際に計算にかかった時間は cpu 時間 の 7.8 〜 8.0 倍でした。並列化効率もまずまずです。

計算誤差(grid を揃えていないデータ)

grid を揃えない場合、二つの log ファイルを比べると計算値の小数点第4位以下に差があります。a.u. で 0.0001 差があると、kcal/mol では 0.06 kcal/mol 程度差があることになります。

ここで実際に TS15 の構造を用いた遷移状態構造最適化の log ファイルについて比べてみましょう。左側が g16 右側が g09 で計算したものです。まずは、最初の Fock 行列の計算です。

Cycle   1  Pass 1  IDiag  1:					 Cycle   1  Pass 1  IDiag  1:
FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   |	 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=  
IRaf= 880000000 NMat=       1 IRICut=       1 DoRegI=T DoRaf |	 IRaf= 850000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F 
FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1	 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1
NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=	         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=
wScrn=  0.000000 ICntrl=         0 IOpCl=  0 I1Cent= |	         wScrn=  0.000000 ICntrl=       0 IOpCl=  0 I1Cent=  
NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1	         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1
Symmetry not used in FoFCou.					 Symmetry not used in FoFCou.
E= -613.283415401633    				      |	 E= -613.283384131735    
DIIS: error= 1.80D-02 at cycle   1 NSaved=   1.		 DIIS: error= 1.80D-02 at cycle   1 NSaved=   1.
NSaved= 1 IEnMin= 1 EnMin= -613.283415401633     IErMin= 1 E |	 NSaved= 1 IEnMin= 1 EnMin= -613.283384131735     IErMin= 1 E
ErrMax= 1.80D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-01 B	 ErrMax= 1.80D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-01 B
IDIUse=3 WtCom= 8.20D-01 WtEn= 1.80D-01			 IDIUse=3 WtCom= 8.20D-01 WtEn= 1.80D-01
Coeff-Com:  0.100D+01						 Coeff-Com:  0.100D+01
Coeff-En:   0.100D+01						 Coeff-En:   0.100D+01
Coeff:      0.100D+01						 Coeff:      0.100D+01
Gap=     0.127 Goal=   None    Shift=    0.000			 Gap=     0.127 Goal=   None    Shift=    0.000
GapD=    0.127 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-	 GapD=    0.127 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-
Damping current iteration by 5.00D-01				 Damping current iteration by 5.00D-01
RMSDP=7.16D-02 MaxDP=7.84D+00              OVMax= 5.01D-01   |	 RMSDP=7.16D-02 MaxDP=7.83D+00              OVMax= 5.01D-01
Cycle   2  Pass 1  IDiag  1:					 Cycle   2  Pass 1  IDiag  1:
RMSU=  2.47D-02    CP:  1.60D+00				 RMSU=  2.47D-02    CP:  1.60D+00
E= -613.312707141472     Delta-E=       -0.029291739839 Rise |	 E= -613.312722347193     Delta-E=       -0.029338215457 Rise
DIIS: error= 1.17D-02 at cycle   2 NSaved=   2.		 DIIS: error= 1.17D-02 at cycle   2 NSaved=   2.
NSaved= 2 IEnMin= 2 EnMin= -613.312707141472     IErMin= 2 E |	 NSaved= 2 IEnMin= 2 EnMin= -613.312722347193     IErMin= 2 E
ErrMax= 1.17D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-02 B	 ErrMax= 1.17D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-02 B
IDIUse=3 WtCom= 8.83D-01 WtEn= 1.17D-01			 IDIUse=3 WtCom= 8.83D-01 WtEn= 1.17D-01
Coeff-Com:  0.281D+00 0.719D+00				 Coeff-Com:  0.281D+00 0.719D+00
Coeff-En:   0.461D+00 0.539D+00				 Coeff-En:   0.461D+00 0.539D+00
Coeff:      0.302D+00 0.698D+00				 Coeff:      0.302D+00 0.698D+00
Gap=     0.081 Goal=   None    Shift=    0.000			 Gap=     0.081 Goal=   None    Shift=    0.000
RMSDP=3.32D-02 MaxDP=3.48D+00 DE=-2.93D-02 OVMax= 3.77D-01   |	 RMSDP=3.33D-02 MaxDP=3.48D+00 DE=-2.93D-02 OVMax= 3.77D-01
Cycle   3  Pass 1  IDiag  1:					 Cycle   3  Pass 1  IDiag  1:
RMSU=  1.20D-02    CP:  1.04D+00  2.17D-01		      |	 RMSU=  1.21D-02    CP:  1.04D+00  2.15D-01
E= -613.488153943089     Delta-E=       -0.175446801617 Rise |	 E= -613.488173199106     Delta-E=       -0.175450851913 Rise
DIIS: error= 1.25D-02 at cycle   3 NSaved=   3.		 DIIS: error= 1.25D-02 at cycle   3 NSaved=   3.
NSaved= 3 IEnMin= 3 EnMin= -613.488153943089     IErMin= 2 E |	 NSaved= 3 IEnMin= 3 EnMin= -613.488173199106     IErMin= 2 E
ErrMax= 1.25D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-01 B	 ErrMax= 1.25D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-01 B
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00			 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En:   0.000D+00 0.218D+00 0.782D+00			 Coeff-En:   0.000D+00 0.218D+00 0.782D+00
Coeff:      0.000D+00 0.218D+00 0.782D+00			 Coeff:      0.000D+00 0.218D+00 0.782D+00
Gap=     0.112 Goal=   None    Shift=    0.000			 Gap=     0.112 Goal=   None    Shift=    0.000
RMSDP=1.54D-02 MaxDP=9.49D-01 DE=-1.75D-01 OVMax= 4.55D-01   |	 RMSDP=1.55D-02 MaxDP=9.53D-01 DE=-1.75D-01 OVMax= 4.54D-01
Cycle   4  Pass 1  IDiag  1:					 Cycle   4  Pass 1  IDiag  1:
RMSU=  8.61D-03    CP:  1.13D+00  3.24D-01  1.42D-02	      |	 RMSU=  8.61D-03    CP:  1.13D+00  3.25D-01  1.33D-02
E= -613.204012690037     Delta-E=        0.284141253052 Rise |	 E= -613.203964781579     Delta-E=        0.284208417527 Rise
DIIS: error= 2.44D-02 at cycle   4 NSaved=   4.		 DIIS: error= 2.44D-02 at cycle   4 NSaved=   4.
NSaved= 4 IEnMin= 3 EnMin= -613.488153943089     IErMin= 2 E |	 NSaved= 4 IEnMin= 3 EnMin= -613.488173199106     IErMin= 2 E
ErrMax= 2.44D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-01 B	 ErrMax= 2.44D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-01 B
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00			 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En:   0.000D+00 0.000D+00 0.690D+00 0.310D+00		 Coeff-En:   0.000D+00 0.000D+00 0.690D+00 0.310D+00
Coeff:      0.000D+00 0.000D+00 0.690D+00 0.310D+00		 Coeff:      0.000D+00 0.000D+00 0.690D+00 0.310D+00
Gap=     0.082 Goal=   None    Shift=    0.000			 Gap=     0.082 Goal=   None    Shift=    0.000
RMSDP=8.22D-03 MaxDP=6.95D-01 DE= 2.84D-01 OVMax= 2.80D-01   |	 RMSDP=8.24D-03 MaxDP=6.97D-01 DE= 2.84D-01 OVMax= 2.80D-01
Cycle   5  Pass 1  IDiag  1:					 Cycle   5  Pass 1  IDiag  1:
RMSU=  2.36D-03    CP:  1.04D+00  2.34D-01  4.33D-01  5.57D- |	 RMSU=  2.37D-03    CP:  1.04D+00  2.34D-01  4.31D-01  5.57D-
E= -613.604895118188     Delta-E=       -0.400882428152 Rise |	 E= -613.604926592184     Delta-E=       -0.400961810605 Rise
DIIS: error= 5.17D-03 at cycle   5 NSaved=   5.		 DIIS: error= 5.17D-03 at cycle   5 NSaved=   5.
NSaved= 5 IEnMin= 5 EnMin= -613.604895118188     IErMin= 5 E |	 NSaved= 5 IEnMin= 5 EnMin= -613.604926592184     IErMin= 5 E
ErrMax= 5.17D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-02 B	 ErrMax= 5.17D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-02 B
IDIUse=3 WtCom= 9.48D-01 WtEn= 5.17D-02			 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.17D-02
Coeff-Com: -0.301D-02 0.228D-01 0.248D+00-0.184D-01 0.751D+0 |	 Coeff-Com: -0.299D-02 0.228D-01 0.248D+00-0.184D-01 0.751D+0
Coeff-En:   0.000D+00 0.000D+00 0.158D+00 0.000D+00 0.842D+0	 Coeff-En:   0.000D+00 0.000D+00 0.158D+00 0.000D+00 0.842D+0
Coeff:     -0.285D-02 0.216D-01 0.243D+00-0.175D-01 0.756D+0 |	 Coeff:     -0.284D-02 0.216D-01 0.243D+00-0.174D-01 0.756D+0
Gap=     0.104 Goal=   None    Shift=    0.000			 Gap=     0.104 Goal=   None    Shift=    0.000
RMSDP=3.95D-03 MaxDP=4.05D-01 DE=-4.01D-01 OVMax= 6.90D-02   |	 RMSDP=3.96D-03 MaxDP=4.07D-01 DE=-4.01D-01 OVMax= 6.90D-02
Cycle   6  Pass 1  IDiag  1:					 Cycle   6  Pass 1  IDiag  1:
RMSU=  1.58D-03    CP:  9.83D-01  1.44D-01  5.47D-01  4.78D- |	 RMSU=  1.59D-03    CP:  9.83D-01  1.43D-01  5.46D-01  4.78D-
E= -613.619086877294     Delta-E=       -0.014191759106 Rise |	 E= -613.619123980574     Delta-E=       -0.014197388390 Rise
DIIS: error= 1.49D-03 at cycle   6 NSaved=   6.		 DIIS: error= 1.49D-03 at cycle   6 NSaved=   6.
NSaved= 6 IEnMin= 6 EnMin= -613.619086877294     IErMin= 6 E |	 NSaved= 6 IEnMin= 6 EnMin= -613.619123980574     IErMin= 6 E
ErrMax= 1.49D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-03 B	 ErrMax= 1.49D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-03 B
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02			 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02
Coeff-Com: -0.893D-02 0.201D-01 0.105D+00-0.527D-01 0.511D+0	 Coeff-Com: -0.893D-02 0.201D-01 0.105D+00-0.527D-01 0.511D+0
Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.124D-0 |	 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.125D-0
Coeff:     -0.880D-02 0.198D-01 0.103D+00-0.519D-01 0.504D+0 |	 Coeff:     -0.879D-02 0.198D-01 0.103D+00-0.519D-01 0.504D+0
Gap=     0.100 Goal=   None    Shift=    0.000			 Gap=     0.100 Goal=   None    Shift=    0.000
RMSDP=1.84D-03 MaxDP=2.01D-01 DE=-1.42D-02 OVMax= 3.21D-02   |	 RMSDP=1.85D-03 MaxDP=2.01D-01 DE=-1.42D-02 OVMax= 3.22D-02
Cycle   7  Pass 1  IDiag  1:					 Cycle   7  Pass 1  IDiag  1:
RMSU=  2.93D-04    CP:  1.01D+00  1.90D-01  5.64D-01  4.53D- |	 RMSU=  2.94D-04    CP:  1.01D+00  1.89D-01  5.63D-01  4.53D-
CP:  5.88D-01			      |	                    CP:  5.89D-01
E= -613.621301122314     Delta-E=       -0.002214245020 Rise |	 E= -613.621340180721     Delta-E=       -0.002216200147 Rise
DIIS: error= 3.21D-04 at cycle   7 NSaved=   7.	      |	 DIIS: error= 3.20D-04 at cycle   7 NSaved=   7.
NSaved= 7 IEnMin= 7 EnMin= -613.621301122314     IErMin= 7 E |	 NSaved= 7 IEnMin= 7 EnMin= -613.621340180721     IErMin= 7 E
ErrMax= 3.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-05 B |	 ErrMax= 3.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-05 B
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.21D-03		      |	 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.20D-03
Coeff-Com: -0.438D-02 0.984D-02 0.462D-01-0.277D-01 0.234D+0 |	 Coeff-Com: -0.438D-02 0.983D-02 0.462D-01-0.277D-01 0.234D+0
Coeff-Com:  0.517D+00						 Coeff-Com:  0.517D+00
Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+0	 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+0
Coeff-En:   0.100D+01						 Coeff-En:   0.100D+01
Coeff:     -0.437D-02 0.981D-02 0.460D-01-0.276D-01 0.234D+0 |	 Coeff:     -0.437D-02 0.980D-02 0.460D-01-0.276D-01 0.234D+0
Coeff:      0.518D+00						 Coeff:      0.518D+00
Gap=     0.100 Goal=   None    Shift=    0.000			 Gap=     0.100 Goal=   None    Shift=    0.000
RMSDP=2.32D-04 MaxDP=1.87D-02 DE=-2.21D-03 OVMax= 4.87D-03   |	 RMSDP=2.32D-04 MaxDP=1.87D-02 DE=-2.22D-03 OVMax= 4.87D-03
Cycle   8  Pass 1  IDiag  1:					 Cycle   8  Pass 1  IDiag  1:
RMSU=  1.18D-04    CP:  1.01D+00  1.88D-01  5.55D-01  4.56D- |	 RMSU=  1.19D-04    CP:  1.01D+00  1.87D-01  5.54D-01  4.56D-
CP:  5.85D-01  5.99D-01		      |	                    CP:  5.86D-01  5.99D-01
E= -613.621363784131     Delta-E=       -0.000062661817 Rise |	 E= -613.621402882576     Delta-E=       -0.000062701855 Rise
DIIS: error= 1.42D-04 at cycle   8 NSaved=   8.		 DIIS: error= 1.42D-04 at cycle   8 NSaved=   8.
NSaved= 8 IEnMin= 8 EnMin= -613.621363784131     IErMin= 8 E |	 NSaved= 8 IEnMin= 8 EnMin= -613.621402882576     IErMin= 8 E
ErrMax= 1.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-05 B	 ErrMax= 1.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-05 B
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03			 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03
Coeff-Com: -0.217D-03 0.139D-02 0.510D-02-0.525D-02 0.226D-0 |	 Coeff-Com: -0.217D-03 0.139D-02 0.511D-02-0.525D-02 0.227D-0
Coeff-Com:  0.338D+00 0.612D+00				 Coeff-Com:  0.338D+00 0.612D+00
Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+0	 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+0
Coeff-En:   0.217D+00 0.783D+00				 Coeff-En:   0.217D+00 0.783D+00
Coeff:     -0.217D-03 0.139D-02 0.510D-02-0.524D-02 0.226D-0	 Coeff:     -0.217D-03 0.139D-02 0.510D-02-0.524D-02 0.226D-0
Coeff:      0.338D+00 0.612D+00				 Coeff:      0.338D+00 0.612D+00
Gap=     0.100 Goal=   None    Shift=    0.000			 Gap=     0.100 Goal=   None    Shift=    0.000
RMSDP=1.13D-04 MaxDP=8.66D-03 DE=-6.27D-05 OVMax= 2.06D-03   |	 RMSDP=1.13D-04 MaxDP=8.68D-03 DE=-6.27D-05 OVMax= 2.06D-03
Cycle   9  Pass 1  IDiag  1:					 Cycle   9  Pass 1  IDiag  1:
RMSU=  4.02D-05    CP:  1.01D+00  1.90D-01  5.59D-01  4.53D- |	 RMSU=  4.02D-05    CP:  1.01D+00  1.89D-01  5.58D-01  4.53D-
CP:  5.75D-01  7.36D-01  7.28D-01	      |	                    CP:  5.76D-01  7.37D-01  7.29D-01
E= -613.621384289805     Delta-E=       -0.000020505674 Rise |	 E= -613.621423396384     Delta-E=       -0.000020513808 Rise
DIIS: error= 4.24D-05 at cycle   9 NSaved=   9.	      |	 DIIS: error= 4.25D-05 at cycle   9 NSaved=   9.
NSaved= 9 IEnMin= 9 EnMin= -613.621384289805     IErMin= 9 E |	 NSaved= 9 IEnMin= 9 EnMin= -613.621423396384     IErMin= 9 E
ErrMax= 4.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-06 B |	 ErrMax= 4.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-06 B
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00			 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.315D-03-0.465D-03-0.669D-03-0.526D-03-0.709D-0 |	 Coeff-Com:  0.315D-03-0.465D-03-0.667D-03-0.527D-03-0.708D-0
Coeff-Com:  0.182D+00 0.391D+00 0.439D+00			 Coeff-Com:  0.182D+00 0.391D+00 0.439D+00
Coeff:      0.315D-03-0.465D-03-0.669D-03-0.526D-03-0.709D-0 |	 Coeff:      0.315D-03-0.465D-03-0.667D-03-0.527D-03-0.708D-0
Coeff:      0.182D+00 0.391D+00 0.439D+00			 Coeff:      0.182D+00 0.391D+00 0.439D+00
Gap=     0.100 Goal=   None    Shift=    0.000			 Gap=     0.100 Goal=   None    Shift=    0.000
RMSDP=2.16D-05 MaxDP=8.92D-04 DE=-2.05D-05 OVMax= 5.12D-04   |	 RMSDP=2.16D-05 MaxDP=8.93D-04 DE=-2.05D-05 OVMax= 5.12D-04
Cycle  10  Pass 1  IDiag  1:					 Cycle  10  Pass 1  IDiag  1:
RMSU=  1.48D-05    CP:  1.01D+00  1.89D-01  5.59D-01  4.53D- |	 RMSU=  1.48D-05    CP:  1.01D+00  1.89D-01  5.57D-01  4.53D-
CP:  5.74D-01  7.48D-01  7.74D-01  7.28D- |	                    CP:  5.74D-01  7.48D-01  7.74D-01  7.27D-
E= -613.621386188079     Delta-E=       -0.000001898274 Rise |	 E= -613.621425297075     Delta-E=       -0.000001900691 Rise
DIIS: error= 8.42D-06 at cycle  10 NSaved=  10.		 DIIS: error= 8.42D-06 at cycle  10 NSaved=  10.
NSaved=10 IEnMin=10 EnMin= -613.621386188079     IErMin=10 E |	 NSaved=10 IEnMin=10 EnMin= -613.621425297075     IErMin=10 E
ErrMax= 8.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 B	 ErrMax= 8.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 B
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00			 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.177D-03-0.430D-03-0.105D-02 0.397D-03-0.611D-0 |	 Coeff-Com:  0.177D-03-0.430D-03-0.105D-02 0.397D-03-0.610D-0
Coeff-Com:  0.471D-01 0.106D+00 0.224D+00 0.633D+00		 Coeff-Com:  0.471D-01 0.106D+00 0.224D+00 0.633D+00
Coeff:      0.177D-03-0.430D-03-0.105D-02 0.397D-03-0.611D-0 |	 Coeff:      0.177D-03-0.430D-03-0.105D-02 0.397D-03-0.610D-0
Coeff:      0.471D-01 0.106D+00 0.224D+00 0.633D+00		 Coeff:      0.471D-01 0.106D+00 0.224D+00 0.633D+00
Gap=     0.100 Goal=   None    Shift=    0.000			 Gap=     0.100 Goal=   None    Shift=    0.000
RMSDP=1.36D-05 MaxDP=1.31D-03 DE=-1.90D-06 OVMax= 2.23D-04	 RMSDP=1.36D-05 MaxDP=1.31D-03 DE=-1.90D-06 OVMax= 2.23D-04
Cycle  11  Pass 1  IDiag  1:					 Cycle  11  Pass 1  IDiag  1:
RMSU=  4.24D-06    CP:  1.01D+00  1.89D-01  5.59D-01  4.53D- |	 RMSU=  4.25D-06    CP:  1.01D+00  1.88D-01  5.58D-01  4.53D-
CP:  5.77D-01  7.51D-01  7.71D-01  7.06D- |	                    CP:  5.78D-01  7.51D-01  7.72D-01  7.06D-
E= -613.621386322536     Delta-E=       -0.000000134457 Rise |	 E= -613.621425431487     Delta-E=       -0.000000134411 Rise
DIIS: error= 3.37D-06 at cycle  11 NSaved=  11.		 DIIS: error= 3.37D-06 at cycle  11 NSaved=  11.
NSaved=11 IEnMin=11 EnMin= -613.621386322536     IErMin=11 E |	 NSaved=11 IEnMin=11 EnMin= -613.621425431487     IErMin=11 E
ErrMax= 3.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 B	 ErrMax= 3.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 B
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00			 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.513D-04-0.122D-03-0.601D-03 0.244D-03-0.264D-0	 Coeff-Com:  0.513D-04-0.122D-03-0.601D-03 0.244D-03-0.264D-0
Coeff-Com:  0.861D-02 0.170D-01 0.692D-01 0.277D+00 0.633D+0 |	 Coeff-Com:  0.862D-02 0.171D-01 0.692D-01 0.277D+00 0.633D+0
Coeff:      0.513D-04-0.122D-03-0.601D-03 0.244D-03-0.264D-0	 Coeff:      0.513D-04-0.122D-03-0.601D-03 0.244D-03-0.264D-0
Coeff:      0.861D-02 0.170D-01 0.692D-01 0.277D+00 0.633D+0 |	 Coeff:      0.862D-02 0.171D-01 0.692D-01 0.277D+00 0.633D+0
Gap=     0.100 Goal=   None    Shift=    0.000			 Gap=     0.100 Goal=   None    Shift=    0.000
RMSDP=3.16D-06 MaxDP=2.06D-04 DE=-1.34D-07 OVMax= 4.74D-05   |	 RMSDP=3.17D-06 MaxDP=2.07D-04 DE=-1.34D-07 OVMax= 4.74D-05
Cycle  12  Pass 1  IDiag  1:					 Cycle  12  Pass 1  IDiag  1:
RMSU=  1.88D-06    CP:  1.01D+00  1.89D-01  5.59D-01  4.53D- |	 RMSU=  1.89D-06    CP:  1.01D+00  1.88D-01  5.57D-01  4.53D-
CP:  5.77D-01  7.50D-01  7.75D-01  7.22D- |	                    CP:  5.77D-01  7.50D-01  7.76D-01  7.21D-
CP:  1.05D+00				                    CP:  1.05D+00
E= -613.621386333573     Delta-E=       -0.000000011037 Rise |	 E= -613.621425442544     Delta-E=       -0.000000011057 Rise
DIIS: error= 2.48D-06 at cycle  12 NSaved=  12.		 DIIS: error= 2.48D-06 at cycle  12 NSaved=  12.
NSaved=12 IEnMin=12 EnMin= -613.621386333573     IErMin=12 E |	 NSaved=12 IEnMin=12 EnMin= -613.621425442544     IErMin=12 E
ErrMax= 2.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-09 B	 ErrMax= 2.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-09 B
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00			 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.162D-04 0.396D-04-0.138D-03 0.385D-04-0.150D-0 |	 Coeff-Com: -0.162D-04 0.396D-04-0.139D-03 0.386D-04-0.151D-0
Coeff-Com: -0.290D-02-0.101D-01-0.363D-02 0.308D-01 0.329D+0 |	 Coeff-Com: -0.290D-02-0.101D-01-0.362D-02 0.309D-01 0.329D+0
Coeff:     -0.162D-04 0.396D-04-0.138D-03 0.385D-04-0.150D-0 |	 Coeff:     -0.162D-04 0.396D-04-0.139D-03 0.386D-04-0.151D-0
Coeff:     -0.290D-02-0.101D-01-0.363D-02 0.308D-01 0.329D+0 |	 Coeff:     -0.290D-02-0.101D-01-0.362D-02 0.309D-01 0.329D+0
Gap=     0.100 Goal=   None    Shift=    0.000			 Gap=     0.100 Goal=   None    Shift=    0.000
RMSDP=1.67D-06 MaxDP=1.85D-04 DE=-1.10D-08 OVMax= 2.96D-05   |	 RMSDP=1.68D-06 MaxDP=1.85D-04 DE=-1.11D-08 OVMax= 2.96D-05
Cycle  13  Pass 1  IDiag  1:					 Cycle  13  Pass 1  IDiag  1:
RMSU=  8.93D-07    CP:  1.01D+00  1.89D-01  5.59D-01  4.53D- |	 RMSU=  8.93D-07    CP:  1.01D+00  1.88D-01  5.57D-01  4.53D-
CP:  5.77D-01  7.52D-01  7.73D-01  7.30D- |	                    CP:  5.77D-01  7.52D-01  7.73D-01  7.29D-
CP:  1.02D+00  7.52D-01			                    CP:  1.02D+00  7.52D-01
E= -613.621386336648     Delta-E=       -0.000000003075 Rise |	 E= -613.621425445608     Delta-E=       -0.000000003064 Rise
DIIS: error= 1.25D-06 at cycle  13 NSaved=  13.		 DIIS: error= 1.25D-06 at cycle  13 NSaved=  13.
NSaved=13 IEnMin=13 EnMin= -613.621386336648     IErMin=13 E |	 NSaved=13 IEnMin=13 EnMin= -613.621425445608     IErMin=13 E
ErrMax= 1.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-10 B	 ErrMax= 1.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-10 B
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00			 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.166D-04 0.382D-04-0.153D-04-0.575D-05 0.207D-0 |	 Coeff-Com: -0.166D-04 0.381D-04-0.154D-04-0.573D-05 0.207D-0
Coeff-Com: -0.228D-02-0.731D-02-0.924D-02-0.971D-02 0.107D+0	 Coeff-Com: -0.228D-02-0.731D-02-0.924D-02-0.971D-02 0.107D+0
Coeff-Com:  0.550D+00						 Coeff-Com:  0.550D+00
Coeff:     -0.166D-04 0.382D-04-0.153D-04-0.575D-05 0.207D-0 |	 Coeff:     -0.166D-04 0.381D-04-0.154D-04-0.573D-05 0.207D-0
Coeff:     -0.228D-02-0.731D-02-0.924D-02-0.971D-02 0.107D+0	 Coeff:     -0.228D-02-0.731D-02-0.924D-02-0.971D-02 0.107D+0
Coeff:      0.550D+00						 Coeff:      0.550D+00
Gap=     0.100 Goal=   None    Shift=    0.000			 Gap=     0.100 Goal=   None    Shift=    0.000
RMSDP=5.28D-07 MaxDP=3.89D-05 DE=-3.08D-09 OVMax= 1.00D-05   |	 RMSDP=5.29D-07 MaxDP=3.91D-05 DE=-3.06D-09 OVMax= 1.00D-05
Cycle  14  Pass 1  IDiag  1:					 Cycle  14  Pass 1  IDiag  1:
RMSU=  2.40D-07    CP:  1.01D+00  1.89D-01  5.59D-01  4.53D- |	 RMSU=  2.41D-07    CP:  1.01D+00  1.88D-01  5.57D-01  4.53D-
CP:  5.77D-01  7.52D-01  7.74D-01  7.28D- |	                    CP:  5.77D-01  7.52D-01  7.74D-01  7.27D-
CP:  1.06D+00  8.74D-01  7.06D-01	      |	                    CP:  1.06D+00  8.75D-01  7.07D-01
E= -613.621386337023     Delta-E=       -0.000000000375 Rise |	 E= -613.621425445998     Delta-E=       -0.000000000390 Rise
DIIS: error= 3.62D-07 at cycle  14 NSaved=  14.		 DIIS: error= 3.62D-07 at cycle  14 NSaved=  14.
NSaved=14 IEnMin=14 EnMin= -613.621386337023     IErMin=14 E |	 NSaved=14 IEnMin=14 EnMin= -613.621425445998     IErMin=14 E
ErrMax= 3.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-11 B	 ErrMax= 3.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-11 B
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00			 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.681D-05 0.157D-04 0.744D-05-0.735D-05 0.114D-0 |	 Coeff-Com: -0.681D-05 0.157D-04 0.743D-05-0.734D-05 0.114D-0
Coeff-Com: -0.743D-03-0.250D-02-0.418D-02-0.731D-02 0.934D-0 |	 Coeff-Com: -0.743D-03-0.249D-02-0.418D-02-0.731D-02 0.935D-0
Coeff-Com:  0.293D+00 0.605D+00				 Coeff-Com:  0.293D+00 0.605D+00
Coeff:     -0.681D-05 0.157D-04 0.744D-05-0.735D-05 0.114D-0 |	 Coeff:     -0.681D-05 0.157D-04 0.743D-05-0.734D-05 0.114D-0
Coeff:     -0.743D-03-0.250D-02-0.418D-02-0.731D-02 0.934D-0 |	 Coeff:     -0.743D-03-0.249D-02-0.418D-02-0.731D-02 0.935D-0
Coeff:      0.293D+00 0.605D+00				 Coeff:      0.293D+00 0.605D+00
Gap=     0.100 Goal=   None    Shift=    0.000			 Gap=     0.100 Goal=   None    Shift=    0.000
RMSDP=3.43D-07 MaxDP=4.54D-05 DE=-3.75D-10 OVMax= 2.64D-06   |	 RMSDP=3.42D-07 MaxDP=4.54D-05 DE=-3.90D-10 OVMax= 2.64D-06
Cycle  15  Pass 1  IDiag  1:					 Cycle  15  Pass 1  IDiag  1:
RMSU=  9.32D-08    CP:  1.01D+00  1.89D-01  5.59D-01  4.53D- |	 RMSU=  9.32D-08    CP:  1.01D+00  1.88D-01  5.57D-01  4.53D-
CP:  5.77D-01  7.52D-01  7.74D-01  7.27D-	                    CP:  5.77D-01  7.52D-01  7.74D-01  7.27D-
CP:  1.07D+00  8.47D-01  7.49D-01  9.51D- |	                    CP:  1.07D+00  8.48D-01  7.50D-01  9.51D-
E= -613.621386337062     Delta-E=       -0.000000000038 Rise |	 E= -613.621425446035     Delta-E=       -0.000000000037 Rise
DIIS: error= 5.04D-08 at cycle  15 NSaved=  15.		 DIIS: error= 5.04D-08 at cycle  15 NSaved=  15.
NSaved=15 IEnMin=15 EnMin= -613.621386337062     IErMin=15 E |	 NSaved=15 IEnMin=15 EnMin= -613.621425446035     IErMin=15 E
ErrMax= 5.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-12 B	 ErrMax= 5.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-12 B
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00			 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.100D-05 0.258D-05 0.516D-05-0.255D-05 0.254D-0 |	 Coeff-Com: -0.101D-05 0.259D-05 0.516D-05-0.255D-05 0.254D-0
Coeff-Com: -0.926D-04-0.392D-03-0.790D-03-0.142D-02-0.771D-0 |	 Coeff-Com: -0.928D-04-0.393D-03-0.792D-03-0.142D-02-0.770D-0
Coeff-Com:  0.553D-01 0.215D+00 0.735D+00		      |	 Coeff-Com:  0.554D-01 0.215D+00 0.735D+00
Coeff:     -0.100D-05 0.258D-05 0.516D-05-0.255D-05 0.254D-0 |	 Coeff:     -0.101D-05 0.259D-05 0.516D-05-0.255D-05 0.254D-0
Coeff:     -0.926D-04-0.392D-03-0.790D-03-0.142D-02-0.771D-0 |	 Coeff:     -0.928D-04-0.393D-03-0.792D-03-0.142D-02-0.770D-0
Coeff:      0.553D-01 0.215D+00 0.735D+00		      |	 Coeff:      0.554D-01 0.215D+00 0.735D+00
Gap=     0.100 Goal=   None    Shift=    0.000			 Gap=     0.100 Goal=   None    Shift=    0.000
RMSDP=5.85D-08 MaxDP=3.27D-06 DE=-3.84D-11 OVMax= 1.01D-06   |	 RMSDP=5.87D-08 MaxDP=3.30D-06 DE=-3.71D-11 OVMax= 1.01D-06
Cycle  16  Pass 1  IDiag  1:					 Cycle  16  Pass 1  IDiag  1:
RMSU=  2.64D-08    CP:  1.01D+00  1.89D-01  5.59D-01  4.53D- |	 RMSU=  2.65D-08    CP:  1.01D+00  1.88D-01  5.57D-01  4.53D-
CP:  5.77D-01  7.52D-01  7.74D-01  7.27D-	                    CP:  5.77D-01  7.52D-01  7.74D-01  7.27D-
CP:  1.07D+00  8.57D-01  7.75D-01  9.72D- |	                    CP:  1.07D+00  8.58D-01  7.76D-01  9.71D-
E= -613.621386337060     Delta-E=        0.000000000001 Rise |	 E= -613.621425446027     Delta-E=        0.000000000008 Rise
DIIS: error= 2.03D-08 at cycle  16 NSaved=  16.		 DIIS: error= 2.03D-08 at cycle  16 NSaved=  16.
NSaved=16 IEnMin=15 EnMin= -613.621386337062     IErMin=16 E |	 NSaved=16 IEnMin=15 EnMin= -613.621425446035     IErMin=16 E
ErrMax= 2.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-13 B	 ErrMax= 2.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-13 B
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00			 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.349D-06-0.925D-06 0.220D-05-0.307D-06 0.380D-0 |	 Coeff-Com:  0.348D-06-0.922D-06 0.220D-05-0.309D-06 0.399D-0
Coeff-Com:  0.452D-04 0.657D-04 0.944D-04 0.384D-03-0.393D-0 |	 Coeff-Com:  0.451D-04 0.654D-04 0.940D-04 0.383D-03-0.393D-0
Coeff-Com: -0.576D-02 0.260D-01 0.326D+00 0.664D+00	      |	 Coeff-Com: -0.572D-02 0.261D-01 0.327D+00 0.664D+00
Coeff:      0.349D-06-0.925D-06 0.220D-05-0.307D-06 0.380D-0 |	 Coeff:      0.348D-06-0.922D-06 0.220D-05-0.309D-06 0.399D-0
Coeff:      0.452D-04 0.657D-04 0.944D-04 0.384D-03-0.393D-0 |	 Coeff:      0.451D-04 0.654D-04 0.940D-04 0.383D-03-0.393D-0
Coeff:     -0.576D-02 0.260D-01 0.326D+00 0.664D+00	      |	 Coeff:     -0.572D-02 0.261D-01 0.327D+00 0.664D+00
Gap=     0.100 Goal=   None    Shift=    0.000			 Gap=     0.100 Goal=   None    Shift=    0.000
RMSDP=3.67D-08 MaxDP=3.84D-06 DE= 1.14D-12 OVMax= 3.26D-07   |	 RMSDP=3.67D-08 MaxDP=3.84D-06 DE= 7.50D-12 OVMax= 3.26D-07
Cycle  17  Pass 1  IDiag  1:					 Cycle  17  Pass 1  IDiag  1:
RMSU=  9.59D-09    CP:  1.01D+00  1.89D-01  5.59D-01  4.53D- |	 RMSU=  9.61D-09    CP:  1.01D+00  1.88D-01  5.57D-01  4.53D-
CP:  5.77D-01  7.52D-01  7.73D-01  7.27D- |	                    CP:  5.77D-01  7.52D-01  7.74D-01  7.27D-
CP:  1.07D+00  8.53D-01  7.76D-01  9.72D- |	                    CP:  1.07D+00  8.54D-01  7.76D-01  9.71D-
CP:  1.05D+00				                    CP:  1.05D+00
E= -613.621386337075     Delta-E=       -0.000000000015 Rise |	 E= -613.621425446053     Delta-E=       -0.000000000025 Rise
DIIS: error= 8.84D-09 at cycle  17 NSaved=  17.	      |	 DIIS: error= 8.85D-09 at cycle  17 NSaved=  17.
NSaved=17 IEnMin=17 EnMin= -613.621386337075     IErMin=17 E |	 NSaved=17 IEnMin=17 EnMin= -613.621425446053     IErMin=17 E
ErrMax= 8.84D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-13 B |	 ErrMax= 8.85D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-13 B
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00			 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.419D-06-0.877D-06 0.355D-06 0.223D-06-0.436D-0	 Coeff-Com:  0.419D-06-0.877D-06 0.355D-06 0.223D-06-0.436D-0
Coeff-Com:  0.290D-04 0.761D-04 0.141D-03 0.404D-03-0.831D-0 |	 Coeff-Com:  0.291D-04 0.761D-04 0.141D-03 0.404D-03-0.832D-0
Coeff-Com: -0.122D-01-0.229D-01 0.401D-01 0.296D+00 0.704D+0 |	 Coeff-Com: -0.122D-01-0.230D-01 0.401D-01 0.296D+00 0.705D+0
Coeff:      0.419D-06-0.877D-06 0.355D-06 0.223D-06-0.436D-0	 Coeff:      0.419D-06-0.877D-06 0.355D-06 0.223D-06-0.436D-0
Coeff:      0.290D-04 0.761D-04 0.141D-03 0.404D-03-0.831D-0 |	 Coeff:      0.291D-04 0.761D-04 0.141D-03 0.404D-03-0.832D-0
Coeff:     -0.122D-01-0.229D-01 0.401D-01 0.296D+00 0.704D+0 |	 Coeff:     -0.122D-01-0.230D-01 0.401D-01 0.296D+00 0.705D+0
Gap=     0.100 Goal=   None    Shift=    0.000			 Gap=     0.100 Goal=   None    Shift=    0.000
RMSDP=1.03D-08 MaxDP=8.91D-07 DE=-1.48D-11 OVMax= 1.57D-07   |	 RMSDP=1.03D-08 MaxDP=8.90D-07 DE=-2.55D-11 OVMax= 1.58D-07
Cycle  18  Pass 1  IDiag  1:					 Cycle  18  Pass 1  IDiag  1:
RMSU=  2.76D-09    CP:  1.01D+00  1.89D-01  5.59D-01  4.53D- |	 RMSU=  2.77D-09    CP:  1.01D+00  1.88D-01  5.57D-01  4.53D-
CP:  5.77D-01  7.52D-01  7.73D-01  7.27D- |	                    CP:  5.77D-01  7.52D-01  7.74D-01  7.27D-
CP:  1.07D+00  8.53D-01  7.77D-01  9.80D- |	                    CP:  1.07D+00  8.54D-01  7.78D-01  9.79D-
CP:  1.10D+00  1.03D+00			                    CP:  1.10D+00  1.03D+00
E= -613.621386337061     Delta-E=        0.000000000015 Rise |	 E= -613.621425446031     Delta-E=        0.000000000021 Rise
DIIS: error= 2.57D-09 at cycle  18 NSaved=  18.		 DIIS: error= 2.57D-09 at cycle  18 NSaved=  18.
NSaved=18 IEnMin=17 EnMin= -613.621386337075     IErMin=18 E |	 NSaved=18 IEnMin=17 EnMin= -613.621425446053     IErMin=18 E
ErrMax= 2.57D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-15 B |	 ErrMax= 2.57D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-15 B
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00			 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.139D-06-0.268D-06 0.487D-07 0.907D-07-0.141D-0 |	 Coeff-Com:  0.139D-06-0.268D-06 0.489D-07 0.907D-07-0.141D-0
Coeff-Com:  0.764D-05 0.191D-04 0.393D-04 0.144D-03 0.111D-0 |	 Coeff-Com:  0.765D-05 0.191D-04 0.393D-04 0.144D-03 0.110D-0
Coeff-Com: -0.339D-02-0.920D-02-0.655D-02 0.585D-01 0.296D+0 |	 Coeff-Com: -0.340D-02-0.921D-02-0.653D-02 0.585D-01 0.297D+0
Coeff:      0.139D-06-0.268D-06 0.487D-07 0.907D-07-0.141D-0 |	 Coeff:      0.139D-06-0.268D-06 0.489D-07 0.907D-07-0.141D-0
Coeff:      0.764D-05 0.191D-04 0.393D-04 0.144D-03 0.111D-0 |	 Coeff:      0.765D-05 0.191D-04 0.393D-04 0.144D-03 0.110D-0
Coeff:     -0.339D-02-0.920D-02-0.655D-02 0.585D-01 0.296D+0 |	 Coeff:     -0.340D-02-0.921D-02-0.653D-02 0.585D-01 0.297D+0
Gap=     0.100 Goal=   None    Shift=    0.000			 Gap=     0.100 Goal=   None    Shift=    0.000
RMSDP=2.51D-09 MaxDP=1.90D-07 DE= 1.46D-11 OVMax= 2.65D-08   |	 RMSDP=2.48D-09 MaxDP=1.81D-07 DE= 2.14D-11 OVMax= 2.65D-08
SCF Done:  E(RB3LYP) =  -613.621386337     A.U. after   18 c |	 SCF Done:  E(RB3LYP) =  -613.621425446     A.U. after   18 c
NFock= 18  Conv=0.25D-08     -V/T= 2.0098		            NFock= 18  Conv=0.25D-08     -V/T= 2.0098
KE= 6.076802317978D+02 PE=-3.304611718755D+03 EE= 1.13327067 |	 KE= 6.076801358457D+02 PE=-3.304611298029D+03 EE= 1.13327031
Leave Link  502 at Wed Apr 19 20:05:11 2017, MaxMem=  131072 |	 Leave Link  502 at Wed Apr 19 23:52:06 2017, MaxMem=  131072
(Enter /usr/g16/l801.exe)				      |	 (Enter /usr/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000		 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
Range of M.O.s used for correlation:     1   360		 Range of M.O.s used for correlation:     1   360
NBasis=   360 NAE=    53 NBE=    53 NFC=     0 NFV=     0	 NBasis=   360 NAE=    53 NBE=    53 NFC=     0 NFV=     0
NROrb=    360 NOA=    53 NOB=    53 NVA=   307 NVB=   307	 NROrb=    360 NOA=    53 NOB=    53 NVA=   307 NVB=   307
**** Warning!!: The largest alpha MO coefficient is  0.14193 |	 **** Warning!!: The largest alpha MO coefficient is  0.14191

また、構造最適化に要したサイクル数は、g16 と g09 で ±1 cycle くらいの差なので、ほぼ同じと見なして良さそうです。どちらが早いかはその時により異なります。

これだけ見ると、g16 になってもあまり高速化されてなさそうな印象を受けますが、最初の vector の計算は g16 の方が圧倒的に収束が早かったです。(今回はcalcfc を指定しました。)

          There are    93 degrees of freedom in the 1st order	          There are    93 degrees of freedom in the 1st order
87 vectors produced by pass  0 Test12= 1.75D-14 1.08D-09 |	     89 vectors produced by pass  0 Test12= 1.75D-14 1.08D-09
AX will form    87 AO Fock derivatives at one time.	      |	 AX will form    89 AO Fock derivatives at one time.
87 vectors produced by pass  1 Test12= 1.75D-14 1.08D-09 |	     87 vectors produced by pass  1 Test12= 1.75D-14 1.08D-09
87 vectors produced by pass  2 Test12= 1.75D-14 1.08D-09 |	     87 vectors produced by pass  2 Test12= 1.75D-14 1.08D-09
87 vectors produced by pass  3 Test12= 1.75D-14 1.08D-09 |	     87 vectors produced by pass  3 Test12= 1.75D-14 1.08D-09
87 vectors produced by pass  4 Test12= 1.75D-14 1.08D-09 |	     87 vectors produced by pass  4 Test12= 1.75D-14 1.08D-09
81 vectors produced by pass  5 Test12= 1.75D-14 1.08D-09 |	     82 vectors produced by pass  5 Test12= 1.75D-14 1.08D-09
17 vectors produced by pass  6 Test12= 1.75D-14 1.08D-09 |	     55 vectors produced by pass  6 Test12= 1.75D-14 1.08D-09
5 vectors produced by pass  7 Test12= 1.75D-14 1.08D-09 |	     21 vectors produced by pass  7 Test12= 1.75D-14 1.08D-09
3 vectors produced by pass  8 Test12= 1.75D-14 1.08D-09 |	     16 vectors produced by pass  8 Test12= 1.75D-14 1.08D-09
3 vectors produced by pass  9 Test12= 1.75D-14 1.08D-09 |	     16 vectors produced by pass  9 Test12= 1.75D-14 1.08D-09
2 vectors produced by pass 10 Test12= 1.75D-14 1.08D-09 |	     15 vectors produced by pass 10 Test12= 1.75D-14 1.08D-09
InvSVY:  IOpt=1 It=  1 EMax= 7.77D-16			      |	     15 vectors produced by pass 11 Test12= 1.75D-14 1.08D-09
Solved reduced A of dimension   546 with    93 vectors.      |	     15 vectors produced by pass 12 Test12= 1.75D-14 1.08D-09
>	     12 vectors produced by pass 13 Test12= 1.75D-14 1.08D-09
>	     12 vectors produced by pass 14 Test12= 1.75D-14 1.08D-09
>	     10 vectors produced by pass 15 Test12= 1.75D-14 1.08D-09
>	      9 vectors produced by pass 16 Test12= 1.75D-14 1.08D-09
>	      7 vectors produced by pass 17 Test12= 1.75D-14 1.08D-09
>	      7 vectors produced by pass 18 Test12= 1.75D-14 1.08D-09
>	      7 vectors produced by pass 19 Test12= 1.75D-14 1.08D-09
>	      7 vectors produced by pass 20 Test12= 1.75D-14 1.08D-09
>	      7 vectors produced by pass 21 Test12= 1.75D-14 1.08D-09
>	      7 vectors produced by pass 22 Test12= 1.75D-14 1.08D-09
>	      7 vectors produced by pass 23 Test12= 1.75D-14 1.08D-09
>	      7 vectors produced by pass 24 Test12= 1.75D-14 1.08D-09
>	      7 vectors produced by pass 25 Test12= 1.75D-14 1.08D-09
>	      7 vectors produced by pass 26 Test12= 1.75D-14 1.08D-09
>	      7 vectors produced by pass 27 Test12= 1.75D-14 1.08D-09
>	      7 vectors produced by pass 28 Test12= 1.75D-14 1.08D-09
>	      6 vectors produced by pass 29 Test12= 1.75D-14 1.08D-09
>	      6 vectors produced by pass 30 Test12= 1.75D-14 1.08D-09
>	      4 vectors produced by pass 31 Test12= 1.75D-14 1.08D-09
>	      4 vectors produced by pass 32 Test12= 1.75D-14 1.08D-09
>	      4 vectors produced by pass 33 Test12= 1.75D-14 1.08D-09
>	      4 vectors produced by pass 34 Test12= 1.75D-14 1.08D-09
>	      4 vectors produced by pass 35 Test12= 1.75D-14 1.08D-09
>	      4 vectors produced by pass 36 Test12= 1.75D-14 1.08D-09
>	      4 vectors produced by pass 37 Test12= 1.75D-14 1.08D-09
>	      4 vectors produced by pass 38 Test12= 1.75D-14 1.08D-09
>	      4 vectors produced by pass 39 Test12= 1.75D-14 1.08D-09
>	      3 vectors produced by pass 40 Test12= 1.75D-14 1.08D-09
>	      3 vectors produced by pass 41 Test12= 1.75D-14 1.08D-09
>	      3 vectors produced by pass 42 Test12= 1.75D-14 1.08D-09
>	      3 vectors produced by pass 43 Test12= 1.75D-14 1.08D-09
>	      3 vectors produced by pass 44 Test12= 1.75D-14 1.08D-09
>	      3 vectors produced by pass 45 Test12= 1.75D-14 1.08D-09
>	      3 vectors produced by pass 46 Test12= 1.75D-14 1.08D-09
>	      3 vectors produced by pass 47 Test12= 1.75D-14 1.08D-09
>	      3 vectors produced by pass 48 Test12= 1.75D-14 1.08D-09
>	      2 vectors produced by pass 49 Test12= 1.75D-14 1.08D-09
>	 InvSVY:  IOpt=1 It=  1 EMax= 1.05D-15
>	 Solved reduced A of dimension   876 with    93 vectors.
End of Minotr F.D. properties file   721 does not exist.	 End of Minotr F.D. properties file   721 does not exist.
End of Minotr F.D. properties file   722 does not exist.	 End of Minotr F.D. properties file   722 does not exist.
End of Minotr F.D. properties file   788 does not exist.	 End of Minotr F.D. properties file   788 does not exist.
Leave Link 1002 at Wed Apr 19 20:19:54 2017, MaxMem=  131072 |	 Leave Link 1002 at Thu Apr 20 00:10:57 2017, MaxMem=  131072
(Enter /usr/g16/l601.exe)				      |	 (Enter /usr/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 I	 Copying SCF densities to generalized density rwf, IOpCl= 0 I

g09 で 49 サイクルもかかっているのに、g16 では 10 サイクルで収束しました。

最後に、Optimized Parameter を比較すると g16 と g09 で広範囲にわたり差があります。小数点以下の誤差ですが、少し気になります。

                          ----------------------------		                           ----------------------------
!   Optimized Parameters   !		                           !   Optimized Parameters   !
! (Angstroms and Degrees)  !		                           ! (Angstroms and Degrees)  !
--------------------------                            ------	 --------------------------                            ------
! Name  Definition              Value          Derivative In	 ! Name  Definition              Value          Derivative In
------------------------------------------------------------	 ------------------------------------------------------------
! R1    R(1,2)                  1.2781         -DE/DX =    0 |	 ! R1    R(1,2)                  1.278          -DE/DX =    0
! R2    R(1,15)                 1.5465         -DE/DX =    0 |	 ! R2    R(1,15)                 1.5469         -DE/DX =    0
! R3    R(1,16)                 1.4965         -DE/DX =    0	 ! R3    R(1,16)                 1.4965         -DE/DX =    0
! R4    R(2,3)                  1.3138         -DE/DX =    0	 ! R4    R(2,3)                  1.3138         -DE/DX =    0
! R5    R(3,4)                  1.4073         -DE/DX =    0	 ! R5    R(3,4)                  1.4073         -DE/DX =    0
! R6    R(3,21)                 1.2551         -DE/DX =    0 |	 ! R6    R(3,21)                 1.2548         -DE/DX =    0
! R7    R(4,5)                  1.4095         -DE/DX =    0 |	 ! R7    R(4,5)                  1.4094         -DE/DX =    0
! R8    R(4,6)                  1.4099         -DE/DX =    0	 ! R8    R(4,6)                  1.4099         -DE/DX =    0
! R9    R(5,7)                  1.3901         -DE/DX =    0 |	 ! R9    R(5,7)                  1.3902         -DE/DX =    0
! R10   R(5,8)                  1.0844         -DE/DX =    0	 ! R10   R(5,8)                  1.0844         -DE/DX =    0
! R11   R(6,9)                  1.3894         -DE/DX =    0 |	 ! R11   R(6,9)                  1.3893         -DE/DX =    0
! R12   R(6,10)                 1.0857         -DE/DX =    0	 ! R12   R(6,10)                 1.0857         -DE/DX =    0
! R13   R(7,11)                 1.4023         -DE/DX =    0 |	 ! R13   R(7,11)                 1.4022         -DE/DX =    0
! R14   R(7,12)                 1.085          -DE/DX =    0	 ! R14   R(7,12)                 1.085          -DE/DX =    0
! R15   R(9,11)                 1.4018         -DE/DX =    0	 ! R15   R(9,11)                 1.4018         -DE/DX =    0
! R16   R(9,13)                 1.0848         -DE/DX =    0	 ! R16   R(9,13)                 1.0848         -DE/DX =    0
! R17   R(11,14)                1.0855         -DE/DX =    0	 ! R17   R(11,14)                1.0855         -DE/DX =    0
! R18   R(15,20)                1.509          -DE/DX =    0 |	 ! R18   R(15,20)                1.5092         -DE/DX =    0
! R19   R(15,26)                1.0976         -DE/DX =    0	 ! R19   R(15,26)                1.0976         -DE/DX =    0
! R20   R(15,28)                1.5626         -DE/DX =    0 |	 ! R20   R(15,28)                1.5628         -DE/DX =    0
! R21   R(16,17)                1.0956         -DE/DX =    0 |	 ! R21   R(16,17)                1.0955         -DE/DX =    0
! R22   R(16,18)                1.0966         -DE/DX =    0 |	 ! R22   R(16,18)                1.0967         -DE/DX =    0
! R23   R(16,19)                1.0905         -DE/DX =    0	 ! R23   R(16,19)                1.0905         -DE/DX =    0
! R24   R(20,21)                1.3369         -DE/DX =    0 |	 ! R24   R(20,21)                1.3365         -DE/DX =    0
! R25   R(20,22)                1.4548         -DE/DX =    0	 ! R25   R(20,22)                1.4548         -DE/DX =    0
! R26   R(20,27)                1.0932         -DE/DX =    0	 ! R26   R(20,27)                1.0932         -DE/DX =    0
! R27   R(22,23)                1.3554         -DE/DX =    0	 ! R27   R(22,23)                1.3554         -DE/DX =    0
! R28   R(22,24)                1.0838         -DE/DX =    0	 ! R28   R(22,24)                1.0838         -DE/DX =    0
! R29   R(23,25)                1.0853         -DE/DX =    0	 ! R29   R(23,25)                1.0853         -DE/DX =    0
! R30   R(23,28)                1.5013         -DE/DX =    0 |	 ! R30   R(23,28)                1.5012         -DE/DX =    0
! R31   R(28,29)                1.0957         -DE/DX =    0 |	 ! R31   R(28,29)                1.0956         -DE/DX =    0
! R32   R(28,30)                1.0988         -DE/DX =    0 |	 ! R32   R(28,30)                1.0989         -DE/DX =    0
! A1    A(2,1,15)             120.3159         -DE/DX =    0 |	 ! A1    A(2,1,15)             120.3319         -DE/DX =    0
! A2    A(2,1,16)             120.7007         -DE/DX =    0 |	 ! A2    A(2,1,16)             120.7074         -DE/DX =    0
! A3    A(15,1,16)            118.983          -DE/DX =    0 |	 ! A3    A(15,1,16)            118.9603         -DE/DX =    0
! A4    A(1,2,3)              126.076          -DE/DX =    0 |	 ! A4    A(1,2,3)              126.081          -DE/DX =    0
! A5    A(2,3,4)              118.2699         -DE/DX =    0 |	 ! A5    A(2,3,4)              118.2819         -DE/DX =    0
! A6    A(2,3,21)             106.4974         -DE/DX =    0 |	 ! A6    A(2,3,21)             106.4607         -DE/DX =    0
! A7    A(4,3,21)             110.9882         -DE/DX =    0 |	 ! A7    A(4,3,21)             110.8722         -DE/DX =    0
! A8    A(3,4,5)              123.1933         -DE/DX =    0 |	 ! A8    A(3,4,5)              123.2064         -DE/DX =    0
! A9    A(3,4,6)              115.9886         -DE/DX =    0 |	 ! A9    A(3,4,6)              115.9761         -DE/DX =    0
! A10   A(5,4,6)              120.8119         -DE/DX =    0 |	 ! A10   A(5,4,6)              120.8135         -DE/DX =    0
! A11   A(4,5,7)              119.0668         -DE/DX =    0 |	 ! A11   A(4,5,7)              119.0755         -DE/DX =    0
! A12   A(4,5,8)              120.0833         -DE/DX =    0 |	 ! A12   A(4,5,8)              120.0714         -DE/DX =    0
! A13   A(7,5,8)              120.8085         -DE/DX =    0 |	 ! A13   A(7,5,8)              120.8131         -DE/DX =    0
! A14   A(4,6,9)              119.446          -DE/DX =    0 |	 ! A14   A(4,6,9)              119.4374         -DE/DX =    0
! A15   A(4,6,10)             119.4206         -DE/DX =    0 |	 ! A15   A(4,6,10)             119.425          -DE/DX =    0
! A16   A(9,6,10)             121.1275         -DE/DX =    0 |	 ! A16   A(9,6,10)             121.1321         -DE/DX =    0
! A17   A(5,7,11)             120.2207         -DE/DX =    0 |	 ! A17   A(5,7,11)             120.2121         -DE/DX =    0
! A18   A(5,7,12)             119.8001         -DE/DX =    0 |	 ! A18   A(5,7,12)             119.8013         -DE/DX =    0
! A19   A(11,7,12)            119.9783         -DE/DX =    0 |	 ! A19   A(11,7,12)            119.9857         -DE/DX =    0
! A20   A(6,9,11)             119.8766         -DE/DX =    0 |	 ! A20   A(6,9,11)             119.8871         -DE/DX =    0
! A21   A(6,9,13)             119.9575         -DE/DX =    0 |	 ! A21   A(6,9,13)             119.9522         -DE/DX =    0
! A22   A(11,9,13)            120.1576         -DE/DX =    0 |	 ! A22   A(11,9,13)            120.1527         -DE/DX =    0
! A23   A(7,11,9)             120.5685         -DE/DX =    0 |	 ! A23   A(7,11,9)             120.5651         -DE/DX =    0
! A24   A(7,11,14)            119.6904         -DE/DX =    0 |	 ! A24   A(7,11,14)            119.6993         -DE/DX =    0
! A25   A(9,11,14)            119.7377         -DE/DX =    0 |	 ! A25   A(9,11,14)            119.7322         -DE/DX =    0
! A26   A(1,15,20)            113.7738         -DE/DX =    0 |	 ! A26   A(1,15,20)            113.7364         -DE/DX =    0
! A27   A(1,15,26)            104.2248         -DE/DX =    0 |	 ! A27   A(1,15,26)            104.2642         -DE/DX =    0
! A28   A(1,15,28)            113.1423         -DE/DX =    0 |	 ! A28   A(1,15,28)            113.0294         -DE/DX =    0
! A29   A(20,15,26)           109.7928         -DE/DX =    0 |	 ! A29   A(20,15,26)           109.8724         -DE/DX =    0
! A30   A(20,15,28)           104.8651         -DE/DX =    0 |	 ! A30   A(20,15,28)           104.8486         -DE/DX =    0
! A31   A(26,15,28)           111.1628         -DE/DX =    0 |	 ! A31   A(26,15,28)           111.2185         -DE/DX =    0
! A32   A(1,16,17)            110.7372         -DE/DX =    0 |	 ! A32   A(1,16,17)            110.7309         -DE/DX =    0
! A33   A(1,16,18)            109.9466         -DE/DX =    0 |	 ! A33   A(1,16,18)            109.9596         -DE/DX =    0
! A34   A(1,16,19)            110.814          -DE/DX =    0 |	 ! A34   A(1,16,19)            110.8096         -DE/DX =    0
! A35   A(17,16,18)           107.1434         -DE/DX =    0 |	 ! A35   A(17,16,18)           107.1384         -DE/DX =    0
! A36   A(17,16,19)           109.5142         -DE/DX =    0 |	 ! A36   A(17,16,19)           109.5255         -DE/DX =    0
! A37   A(18,16,19)           108.5901         -DE/DX =    0 |	 ! A37   A(18,16,19)           108.5815         -DE/DX =    0
! A38   A(15,20,21)           102.4969         -DE/DX =    0 |	 ! A38   A(15,20,21)           102.526          -DE/DX =    0
! A39   A(15,20,22)           108.5083         -DE/DX =    0 |	 ! A39   A(15,20,22)           108.4941         -DE/DX =    0
! A40   A(15,20,27)           119.5588         -DE/DX =    0 |	 ! A40   A(15,20,27)           119.5797         -DE/DX =    0
! A41   A(21,20,22)           109.2657         -DE/DX =    0 |	 ! A41   A(21,20,22)           109.2077         -DE/DX =    0
! A42   A(21,20,27)            92.8288         -DE/DX =    0 |	 ! A42   A(21,20,27)            92.84           -DE/DX =    0
! A43   A(22,20,27)           120.6577         -DE/DX =    0 |	 ! A43   A(22,20,27)           120.6641         -DE/DX =    0
! A44   A(3,21,20)            148.4114         -DE/DX =    0 |	 ! A44   A(3,21,20)            148.3471         -DE/DX =    0
! A45   A(20,22,23)           110.3174         -DE/DX =    0 |	 ! A45   A(20,22,23)           110.3201         -DE/DX =    0
! A46   A(20,22,24)           124.0298         -DE/DX =    0 |	 ! A46   A(20,22,24)           124.0322         -DE/DX =    0
! A47   A(23,22,24)           125.6426         -DE/DX =    0 |	 ! A47   A(23,22,24)           125.6366         -DE/DX =    0
! A48   A(22,23,25)           124.9266         -DE/DX =    0 |	 ! A48   A(22,23,25)           124.9171         -DE/DX =    0
! A49   A(22,23,28)           112.4542         -DE/DX =    0 |	 ! A49   A(22,23,28)           112.4516         -DE/DX =    0
! A50   A(25,23,28)           122.4935         -DE/DX =    0 |	 ! A50   A(25,23,28)           122.4959         -DE/DX =    0
! A51   A(15,28,23)           103.7045         -DE/DX =    0 |	 ! A51   A(15,28,23)           103.6839         -DE/DX =    0
! A52   A(15,28,29)           113.7512         -DE/DX =    0 |	 ! A52   A(15,28,29)           113.8345         -DE/DX =    0
! A53   A(15,28,30)           110.9382         -DE/DX =    0 |	 ! A53   A(15,28,30)           110.8388         -DE/DX =    0
! A54   A(23,28,29)           112.3816         -DE/DX =    0 |	 ! A54   A(23,28,29)           112.5099         -DE/DX =    0
! A55   A(23,28,30)           110.1396         -DE/DX =    0 |	 ! A55   A(23,28,30)           110.0476         -DE/DX =    0
! A56   A(29,28,30)           106.0115         -DE/DX =    0 |	 ! A56   A(29,28,30)           106.0038         -DE/DX =    0
! D1    D(15,1,2,3)           -12.6809         -DE/DX =    0 |	 ! D1    D(15,1,2,3)           -12.6907         -DE/DX =    0
! D2    D(16,1,2,3)           167.5453         -DE/DX =    0 |	 ! D2    D(16,1,2,3)           167.5421         -DE/DX =    0
! D3    D(2,1,15,20)           15.6449         -DE/DX =    0 |	 ! D3    D(2,1,15,20)           15.2889         -DE/DX =    0
! D4    D(2,1,15,26)          135.2085         -DE/DX =    0 |	 ! D4    D(2,1,15,26)          134.955          -DE/DX =    0
! D5    D(2,1,15,28)         -103.9023         -DE/DX =    0 |	 ! D5    D(2,1,15,28)         -104.1247         -DE/DX =    0
! D6    D(16,1,15,20)        -164.5775         -DE/DX =    0 |	 ! D6    D(16,1,15,20)        -164.9398         -DE/DX =    0
! D7    D(16,1,15,26)         -45.0138         -DE/DX =    0 |	 ! D7    D(16,1,15,26)         -45.2737         -DE/DX =    0
! D8    D(16,1,15,28)          75.8753         -DE/DX =    0 |	 ! D8    D(16,1,15,28)          75.6466         -DE/DX =    0
! D9    D(2,1,16,17)          129.4266         -DE/DX =    0 |	 ! D9    D(2,1,16,17)          129.646          -DE/DX =    0
! D10   D(2,1,16,18)         -112.3636         -DE/DX =    0 |	 ! D10   D(2,1,16,18)         -112.1461         -DE/DX =    0
! D11   D(2,1,16,19)            7.688          -DE/DX =    0 |	 ! D11   D(2,1,16,19)            7.9003         -DE/DX =    0
! D12   D(15,1,16,17)         -50.3502         -DE/DX =    0 |	 ! D12   D(15,1,16,17)         -50.1244         -DE/DX =    0
! D13   D(15,1,16,18)          67.8596         -DE/DX =    0 |	 ! D13   D(15,1,16,18)          68.0835         -DE/DX =    0
! D14   D(15,1,16,19)        -172.0888         -DE/DX =    0 |	 ! D14   D(15,1,16,19)        -171.8701         -DE/DX =    0
! D15   D(1,2,3,4)            125.9498         -DE/DX =    0 |	 ! D15   D(1,2,3,4)            125.6643         -DE/DX =    0
! D16   D(1,2,3,21)             0.259          -DE/DX =    0 |	 ! D16   D(1,2,3,21)             0.1543         -DE/DX =    0
! D17   D(2,3,4,5)             -9.8323         -DE/DX =    0 |	 ! D17   D(2,3,4,5)            -10.0869         -DE/DX =    0
! D18   D(2,3,4,6)            169.2711         -DE/DX =    0 |	 ! D18   D(2,3,4,6)            169.1973         -DE/DX =    0
! D19   D(21,3,4,5)           113.6476         -DE/DX =    0 |	 ! D19   D(21,3,4,5)           113.2475         -DE/DX =    0
! D20   D(21,3,4,6)           -67.249          -DE/DX =    0 |	 ! D20   D(21,3,4,6)           -67.4683         -DE/DX =    0
! D21   D(2,3,21,20)           14.9888         -DE/DX =    0 |	 ! D21   D(2,3,21,20)           16.0814         -DE/DX =    0
! D22   D(4,3,21,20)         -115.0031         -DE/DX =    0 |	 ! D22   D(4,3,21,20)         -113.8165         -DE/DX =    0
! D23   D(3,4,5,7)            178.7041         -DE/DX =    0 |	 ! D23   D(3,4,5,7)            178.9154         -DE/DX =    0
! D24   D(3,4,5,8)              1.0255         -DE/DX =    0 |	 ! D24   D(3,4,5,8)              1.1995         -DE/DX =    0
! D25   D(6,4,5,7)             -0.3576         -DE/DX =    0 |	 ! D25   D(6,4,5,7)             -0.3353         -DE/DX =    0
! D26   D(6,4,5,8)           -178.0361         -DE/DX =    0 |	 ! D26   D(6,4,5,8)           -178.0512         -DE/DX =    0
! D27   D(3,4,6,9)           -179.6622         -DE/DX =    0 |	 ! D27   D(3,4,6,9)           -179.8493         -DE/DX =    0
! D28   D(3,4,6,10)            -0.5322         -DE/DX =    0 |	 ! D28   D(3,4,6,10)            -0.6914         -DE/DX =    0
! D29   D(5,4,6,9)             -0.5357         -DE/DX =    0 |	 ! D29   D(5,4,6,9)             -0.5467         -DE/DX =    0
! D30   D(5,4,6,10)           178.5942         -DE/DX =    0 |	 ! D30   D(5,4,6,10)           178.6112         -DE/DX =    0
! D31   D(4,5,7,11)             0.9491         -DE/DX =    0 |	 ! D31   D(4,5,7,11)             0.936          -DE/DX =    0
! D32   D(4,5,7,12)          -178.7087         -DE/DX =    0 |	 ! D32   D(4,5,7,12)          -178.7244         -DE/DX =    0
! D33   D(8,5,7,11)           178.6103         -DE/DX =    0 |	 ! D33   D(8,5,7,11)           178.6345         -DE/DX =    0
! D34   D(8,5,7,12)            -1.0475         -DE/DX =    0 |	 ! D34   D(8,5,7,12)            -1.026          -DE/DX =    0
! D35   D(4,6,9,11)             0.8307         -DE/DX =    0 |	 ! D35   D(4,6,9,11)             0.8212         -DE/DX =    0
! D36   D(4,6,9,13)           179.7862         -DE/DX =    0 |	 ! D36   D(4,6,9,13)           179.7923         -DE/DX =    0
! D37   D(10,6,9,11)         -178.284          -DE/DX =    0 |	 ! D37   D(10,6,9,11)         -178.3219         -DE/DX =    0
! D38   D(10,6,9,13)            0.6715         -DE/DX =    0 |	 ! D38   D(10,6,9,13)            0.6492         -DE/DX =    0
! D39   D(5,7,11,9)            -0.6617         -DE/DX =    0 |	 ! D39   D(5,7,11,9)            -0.6689         -DE/DX =    0
! D40   D(5,7,11,14)         -179.9898         -DE/DX =    0 |	 ! D40   D(5,7,11,14)          179.9985         -DE/DX =    0
! D41   D(12,7,11,9)          178.9954         -DE/DX =    0 |	 ! D41   D(12,7,11,9)          178.9909         -DE/DX =    0
! D42   D(12,7,11,14)          -0.3326         -DE/DX =    0 |	 ! D42   D(12,7,11,14)          -0.3417         -DE/DX =    0
! D43   D(6,9,11,7)            -0.245          -DE/DX =    0 |	 ! D43   D(6,9,11,7)            -0.2264         -DE/DX =    0
! D44   D(6,9,11,14)          179.0827         -DE/DX =    0 |	 ! D44   D(6,9,11,14)          179.106          -DE/DX =    0
! D45   D(13,9,11,7)         -179.1984         -DE/DX =    0 |	 ! D45   D(13,9,11,7)         -179.1954         -DE/DX =    0
! D46   D(13,9,11,14)           0.1293         -DE/DX =    0 |	 ! D46   D(13,9,11,14)           0.137          -DE/DX =    0
! D47   D(1,15,20,21)          -6.3146         -DE/DX =    0 |	 ! D47   D(1,15,20,21)          -5.6165         -DE/DX =    0
! D48   D(1,15,20,22)        -121.8193         -DE/DX =    0 |	 ! D48   D(1,15,20,22)        -121.0638         -DE/DX =    0
! D49   D(1,15,20,27)          94.2772         -DE/DX =    0 |	 ! D49   D(1,15,20,27)          95.0135         -DE/DX =    0
! D50   D(26,15,20,21)       -122.6676         -DE/DX =    0 |	 ! D50   D(26,15,20,21)       -122.0492         -DE/DX =    0
! D51   D(26,15,20,22)        121.8277         -DE/DX =    0 |	 ! D51   D(26,15,20,22)        122.5036         -DE/DX =    0
! D52   D(26,15,20,27)        -22.0758         -DE/DX =    0 |	 ! D52   D(26,15,20,27)        -21.4191         -DE/DX =    0
! D53   D(28,15,20,21)        117.8278         -DE/DX =    0 |	 ! D53   D(28,15,20,21)        118.3494         -DE/DX =    0
! D54   D(28,15,20,22)          2.3231         -DE/DX =    0 |	 ! D54   D(28,15,20,22)          2.9021         -DE/DX =    0
! D55   D(28,15,20,27)       -141.5804         -DE/DX =    0 |	 ! D55   D(28,15,20,27)       -141.0206         -DE/DX =    0
! D56   D(1,15,28,23)         120.9703         -DE/DX =    0 |	 ! D56   D(1,15,28,23)         120.1999         -DE/DX =    0
! D57   D(1,15,28,29)          -1.4079         -DE/DX =    0 |	 ! D57   D(1,15,28,29)          -2.3698         -DE/DX =    0
! D58   D(1,15,28,30)        -120.8161         -DE/DX =    0 |	 ! D58   D(1,15,28,30)        -121.7536         -DE/DX =    0
! D59   D(20,15,28,23)         -3.5732         -DE/DX =    0 |	 ! D59   D(20,15,28,23)         -4.216          -DE/DX =    0
! D60   D(20,15,28,29)       -125.9514         -DE/DX =    0 |	 ! D60   D(20,15,28,29)       -126.7857         -DE/DX =    0
! D61   D(20,15,28,30)        114.6404         -DE/DX =    0 |	 ! D61   D(20,15,28,30)        113.8305         -DE/DX =    0
! D62   D(26,15,28,23)       -122.1565         -DE/DX =    0 |	 ! D62   D(26,15,28,23)       -122.9128         -DE/DX =    0
! D63   D(26,15,28,29)        115.4654         -DE/DX =    0 |	 ! D63   D(26,15,28,29)        114.5175         -DE/DX =    0
! D64   D(26,15,28,30)         -3.9428         -DE/DX =    0 |	 ! D64   D(26,15,28,30)         -4.8664         -DE/DX =    0
! D65   D(15,20,21,3)         -10.6211         -DE/DX =    0 |	 ! D65   D(15,20,21,3)         -12.0221         -DE/DX =    0
! D66   D(22,20,21,3)         104.3336         -DE/DX =    0 |	 ! D66   D(22,20,21,3)         102.9071         -DE/DX =    0
! D67   D(27,20,21,3)        -131.7427         -DE/DX =    0 |	 ! D67   D(27,20,21,3)        -133.1743         -DE/DX =    0
! D68   D(15,20,22,23)          0.0242         -DE/DX =    0 |	 ! D68   D(15,20,22,23)         -0.2543         -DE/DX =    0
! D69   D(15,20,22,24)       -178.8692         -DE/DX =    0 |	 ! D69   D(15,20,22,24)       -179.1023         -DE/DX =    0
! D70   D(21,20,22,23)       -110.9981         -DE/DX =    0 |	 ! D70   D(21,20,22,23)       -111.2749         -DE/DX =    0
! D71   D(21,20,22,24)         70.1085         -DE/DX =    0 |	 ! D71   D(21,20,22,24)         69.8771         -DE/DX =    0
! D72   D(27,20,22,23)        143.4591         -DE/DX =    0 |	 ! D72   D(27,20,22,23)        143.2061         -DE/DX =    0
! D73   D(27,20,22,24)        -35.4343         -DE/DX =    0 |	 ! D73   D(27,20,22,24)        -35.642          -DE/DX =    0
! D74   D(20,22,23,25)       -178.5654         -DE/DX =    0 |	 ! D74   D(20,22,23,25)       -178.5846         -DE/DX =    0
! D75   D(20,22,23,28)         -2.5689         -DE/DX =    0 |	 ! D75   D(20,22,23,28)         -2.7398         -DE/DX =    0
! D76   D(24,22,23,25)          0.306          -DE/DX =    0 |	 ! D76   D(24,22,23,25)          0.2408         -DE/DX =    0
! D77   D(24,22,23,28)        176.3026         -DE/DX =    0 |	 ! D77   D(24,22,23,28)        176.0856         -DE/DX =    0
! D78   D(22,23,28,15)          3.8884         -DE/DX =    0 |	 ! D78   D(22,23,28,15)          4.4106         -DE/DX =    0
! D79   D(22,23,28,29)        127.1705         -DE/DX =    0 |	 ! D79   D(22,23,28,29)        127.8532         -DE/DX =    0
! D80   D(22,23,28,30)       -114.8766         -DE/DX =    0 |	 ! D80   D(22,23,28,30)       -114.1831         -DE/DX =    0
! D81   D(25,23,28,15)        179.997          -DE/DX =    0 |	 ! D81   D(25,23,28,15)       -179.6288         -DE/DX =    0
! D82   D(25,23,28,29)        -56.7209         -DE/DX =    0 |	 ! D82   D(25,23,28,29)        -56.1863         -DE/DX =    0
! D83   D(25,23,28,30)         61.232          -DE/DX =    0 |	 ! D83   D(25,23,28,30)         61.7774         -DE/DX =    0
------------------------------------------------------------	 ------------------------------------------------------------
Largest change from initial coordinates is atom   25       0 <
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad	 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link  103 at Wed Apr 19 20:34:53 2017, MaxMem=  131072 |	 Largest change from initial coordinates is atom   30       0
(Enter /usr/g16/l202.exe)				      |	 Leave Link  103 at Thu Apr 20 00:23:06 2017, MaxMem=  131072
>	 (Enter /usr/g09/l202.exe)
Input orientation:                 	                          Input orientation:                 
------------------------------------------------------------	 ------------------------------------------------------------
Center     Atomic      Atomic             Coordinates (Angst	 Center     Atomic      Atomic             Coordinates (Angst
Number     Number       Type             X           Y      	 Number     Number       Type             X           Y      
------------------------------------------------------------	 ------------------------------------------------------------
1          6           0       -1.923946   -1.172008    |	      1          6           0       -1.925049   -1.173329   
2          7           0       -0.712231   -1.468196    |	      2          7           0       -0.714231   -1.471579   
3          7           0        0.157363   -0.686163    |	      3          7           0        0.155782   -0.691486   
4          6           0        1.393320   -0.456452    |	      4          6           0        1.390642   -0.458063   
5          6           0        1.668243   -0.854400    |	      5          6           0        1.662492   -0.845301   
6          6           0        2.375217    0.189765    |	      6          6           0        2.373474    0.184110   
7          6           0        2.928989   -0.607982    |	      7          6           0        2.921043   -0.591982   
8          1           0        0.915063   -1.378921    |	      8          1           0        0.908405   -1.366682   
9          6           0        3.624580    0.445859    |	      9          6           0        3.620549    0.447018   
10          1           0        2.146660    0.465994    |	     10          1           0        2.147300    0.452306   
11          6           0        3.903187    0.045709    |	     11          6           0        3.896080    0.057893   
12          1           0        3.160243   -0.928078    |	     12          1           0        3.149787   -0.903691   
13          1           0        4.387384    0.939486    |	     13          1           0        4.384096    0.937705   
14          1           0        4.884857    0.233582    |	     14          1           0        4.876017    0.251521   
15          6           0       -2.411696    0.292315    |	     15          6           0       -2.411217    0.292004   
16          6           0       -2.890189   -2.231241    |	     16          6           0       -2.892401   -2.230571   
17          1           0       -3.405541   -1.936408    |	     17          1           0       -3.408757   -1.932280   
18          1           0       -3.658475   -2.370705    |	     18          1           0       -3.659874   -2.372378   
19          1           0       -2.378878   -3.181524    |	     19          1           0       -2.381750   -3.180589   
20          6           0       -1.483676    1.192290    |	     20          6           0       -1.478160    1.191526   
21          1           0       -0.436423    0.394898    |	     21          1           0       -0.437755    0.388911   
22          6           0       -1.069661    2.287073    |	     22          6           0       -1.052624    2.274770   
23          6           0       -1.638568    2.161699    |	     23          6           0       -1.623585    2.146105   
24          1           0       -0.414082    3.091645    |	     24          1           0       -0.388575    3.074900   
25          1           0       -1.508634    2.860534    |	     25          1           0       -1.486058    2.836953   
26          1           0       -3.378570    0.221004    |	     26          1           0       -3.376746    0.222776   
27          1           0       -1.663010    1.360103    |	     27          1           0       -1.659001    1.370477   
28          6           0       -2.563962    0.982525    |	     28          6           0       -2.565055    0.979104   
29          1           0       -2.328214    0.326631    |	     29          1           0       -2.347917    0.317353   
30          1           0       -3.596642    1.322616    |	     30          1           0       -3.594203    1.334152   
------------------------------------------------------------	 ------------------------------------------------------------
Distance matrix (angstroms):		                    Distance matrix (angstroms):
1          2          3          4       	                    1          2          3          4       
1  C    0.000000						     1  C    0.000000
2  N    1.278109   0.000000			      |	     2  N    1.278043   0.000000
3  N    2.310242   1.313797   0.000000		      |	     3  N    2.310230   1.313792   0.000000
4  C    3.402356   2.336265   1.407350   0.000000	      |	     4  C    3.400942   2.336407   1.407349   0.000000
5  C    3.764294   2.808476   2.477742   1.409480   0.00 |	     5  C    3.761098   2.809309   2.477824   1.409399   0.00
6  C    4.624250   3.582645   2.389017   1.409902   2.45 |	     6  C    4.623407   3.582489   2.388826   1.409869   2.45
7  C    5.144277   4.191399   3.725244   2.413076   1.39 |	     7  C    5.140783   4.192371   3.725426   2.413156   1.39
8  H    3.293632   2.530192   2.734064   2.166718   1.08 |	     8  H    3.289512   2.531133   2.734079   2.166565   1.08
9  C    5.798800   4.744347   3.669807   2.417500   2.81 |	     9  C    5.796921   4.744384   3.669553   2.417314   2.81
10  H    4.842149   3.878747   2.579787   2.161151   3.42 |	    10  H    4.842534   3.878261   2.579589   2.161169   3.42
11  C    6.012343   4.985069   4.186192   2.780868   2.42 |	    11  C    6.009444   4.985678   4.186199   2.780854   2.42
12  H    5.725389   4.867984   4.616840   3.399607   2.14 |	    12  H    5.721208   4.869115   4.617031   3.399657   2.14
13  H    6.739741   5.693900   4.535512   3.403719   3.89 |	    13  H    6.738236   5.693829   4.535233   3.403547   3.89
14  H    7.066693   6.050532   5.271424   3.866303   3.40 |	    14  H    7.063568   6.051267   5.271439   3.866292   3.40
15  C    1.546467   2.453676   2.857621   3.880789   4.39 |	    15  C    1.546946   2.454242   2.858298   3.878029   4.39
16  C    1.496503   2.413742   3.657923   4.685260   4.80 |	    16  C    1.496454   2.413722   3.657905   4.684656   4.80
17  H    2.144954   3.181815   4.383561   5.268802   5.19 |	    17  H    2.144798   3.182720   4.384141   5.268600   5.19
18  H    2.135846   3.082011   4.205422   5.403179   5.71 |	    18  H    2.135997   3.080873   4.204450   5.401931   5.71
19  H    2.142058   2.541748   3.847050   4.727048   4.69 |	    19  H    2.141965   2.541933   3.847391   4.727238   4.69
20  C    2.559323   2.833656   2.494313   3.375443   4.23 |	    20  C    2.559381   2.832802   2.493109   3.367531   4.22
21  H    2.428837   2.058626   1.255129   2.195757   3.28 |	    21  H    2.428007   2.057843   1.254766   2.193944   3.27
22  C    3.563029   3.781691   3.330951   3.694256   4.30 |	    22  C    3.556756   3.772158   3.322309   3.674229   4.27
23  C    3.558814   4.032044   3.962587   4.262591   4.47 |	    23  C    3.550960   4.022233   3.955935   4.246521   4.44
24  H    4.534665   4.569801   3.860659   3.982709   4.67 |	    24  H    4.527740   4.558189   3.848973   3.956092   4.63
25  H    4.534930   4.971298   4.880715   4.960737   4.98 |	    25  H    4.525373   4.958766   4.871847   4.940664   4.94
26  H    2.104889   3.173915   3.660085   4.833709   5.43 |	    26  H    2.105804   3.173626   3.658582   4.829781   5.42
27  H    3.200914   3.415541   2.938044   3.939315   5.01 |	    27  H    3.206518   3.421335   2.941936   3.935696   5.00
28  C    2.594752   3.451944   3.861999   4.483911   4.61 |	    28  C    2.593612   3.452620   3.865020   4.483217   4.60
29  H    2.645270   3.419319   4.039653   4.489773   4.30 |	    29  H    2.644952   3.426730   4.053474   4.504737   4.30
30  H    3.337635   4.372146   4.854817   5.563713   5.70 |	    30  H    3.341902   4.376049   4.856337   5.561597   5.70
6          7          8          9       	                    6          7          8          9       
6  C    0.000000						     6  C    0.000000
7  C    2.807043   0.000000			      |	     7  C    2.807185   0.000000
8  H    3.431381   2.156936   0.000000		      |	     8  H    3.431274   2.157075   0.000000
9  C    1.389408   2.435312   3.898959   0.000000	      |	     9  C    1.389348   2.435271   3.898768   0.000000
10  H    1.085745   3.892360   4.318011   2.160778   0.00 |	    10  H    1.085747   3.892512   4.317901   2.160773   0.00
11  C    2.415727   1.402297   3.409035   1.401762   3.40 |	    11  C    2.415846   1.402249   3.409039   1.401811   3.40
12  H    3.891922   1.085042   2.484825   3.416145   4.97 |	    12  H    3.892067   1.085042   2.484995   3.416174   4.97
13  H    2.147698   3.417258   4.983677   1.084819   2.49 |	    13  H    2.147602   3.417204   4.983506   1.084836   2.49
14  H    3.396973   2.156971   4.302585   2.156996   4.30 |	    14  H    3.397010   2.157024   4.302744   2.156981   4.30
15  C    4.876720   5.678904   4.115404   6.049837   4.96 |	    15  C    4.875468   5.669511   4.105965   6.045528   4.96
16  C    5.974410   6.155862   4.088326   7.100703   6.22 |	    16  C    5.973935   6.154706   4.086834   7.099860   6.22
17  H    6.600516   6.477590   4.367245   7.642950   6.93 |	    17  H    6.600508   6.475525   4.365057   7.642066   6.93
18  H    6.589867   7.093073   5.088508   7.809799   6.68 |	    18  H    6.588674   7.091819   5.086970   7.808446   6.68
19  H    6.046116   5.987223   3.904661   7.093507   6.38 |	    19  H    6.046165   5.988759   3.905874   7.093958   6.38
20  C    3.989722   5.375284   4.333321   5.178272   3.88 |	    20  C    3.984291   5.357977   4.317857   5.167995   3.88
21  H    2.820446   4.442106   3.553394   4.111132   2.74 |	    21  H    2.820025   4.437303   3.548568   4.108910   2.75
22  C    4.158031   5.196324   4.490174   5.063381   4.21 |	    22  C    4.143580   5.158161   4.455773   5.040468   4.21
23  C    4.999623   5.356521   4.387995   5.786286   5.27 |	    23  C    4.989846   5.319997   4.352013   5.768434   5.27
24  H    4.085355   5.348392   5.067063   4.830411   4.05 |	    24  H    4.063202   5.298795   5.026454   4.796665   4.04
25  H    5.617310   5.648106   4.897805   6.200972   5.97 |	    25  H    5.604220   5.600939   4.853504   6.177688   5.97
26  H    5.768553   6.738816   5.112861   7.008158   5.71 |	    26  H    5.765153   6.730027   5.105142   7.002293   5.71
27  H    4.303387   6.129624   5.204900   5.563496   3.91 |	    27  H    4.299970   6.116855   5.196021   5.554860   3.91
28  C    5.514004   5.727209   4.220173   6.458533   5.80 |	    28  C    5.516200   5.715381   4.206984   6.456441   5.80
29  H    5.670796   5.365995   3.696361   6.502385   6.13 |	    29  H    5.689064   5.373009   3.697782   6.518691   6.15
30  H    6.564275   6.806991   5.262536   7.525222   6.78 |	    30  H    6.562090   6.796043   5.254820   7.518837   6.78
11         12         13         14       	                   11         12         13         14       
11  C    0.000000						    11  C    0.000000
12  H    2.159700   0.000000			      |	    12  H    2.159736   0.000000
13  H    2.160942   4.310241   0.000000		      |	    13  H    2.160947   4.310270   0.000000
14  H    1.085459   2.482112   2.485179   0.000000	      |	    14  H    1.085459   2.482334   2.485066   0.000000
15  C    6.389166   6.318672   6.897970   7.422998   0.00 |	    15  C    6.381426   6.307244   6.894678   7.414262   0.00
16  C    7.176742   6.566055   8.077514   8.199234   2.62 |	    16  C    7.175712   6.564627   8.076798   8.198199   2.62
17  H    7.589686   6.763407   8.650290   8.570096   2.83 |	    17  H    7.588002   6.760556   8.649612   8.568145   2.83
18  H    8.026144   7.573145   8.730191   9.074888   2.95 |	    18  H    8.024863   7.571834   8.728919   9.073680   2.95
19  H    7.067196   6.316880   8.092489   8.055263   3.54 |	    19  H    7.068405   6.318799   8.092867   8.056826   3.54
20  C    5.769277   6.187862   5.879536   6.786969   1.50 |	    20  C    5.753881   6.168296   5.871086   6.770218   1.50
21  H    4.771309   5.348535   4.854662   5.829717   2.22 |	    21  H    4.767325   5.343031   4.853199   5.825386   2.22
22  C    5.521066   5.929638   5.718749   6.426873   2.40 |	    22  C    5.487500   5.887057   5.700192   6.391113   2.40
23  C    5.943508   5.878800   6.556664   6.802615   2.40 |	    23  C    5.913747   5.835688   6.543074   6.770245   2.40
24  H    5.410793   6.132474   5.313612   6.226894   3.44 |	    24  H    5.364448   6.078083   5.284995   6.177333   3.44
25  H    6.215087   6.041405   6.931441   6.954525   3.45 |	    25  H    6.176275   5.984729   6.913327   6.911702   3.45
26  H    7.427623   7.384379   7.812244   8.474073   1.09 |	    26  H    7.419462   7.374196   7.806911   8.464971   1.09
27  H    6.360556   7.022231   6.127979   7.377404   2.25 |	    27  H    6.348024   7.007561   6.120047   7.363050   2.25
28  C    6.550400   6.178352   7.341457   7.486439   1.56 |	    28  C    6.542248   6.162255   7.341151   7.476616   1.56
29  H    6.371633   5.650422   7.466953   7.266668   2.24 |	    29  H    6.383119   5.652453   7.484863   7.277028   2.24
30  H    7.632410   7.216658   8.381022   8.553232   2.20 |	    30  H    7.622168   7.202981   8.375003   8.540999   2.20
16         17         18         19       	                   16         17         18         19       
16  C    0.000000						    16  C    0.000000
17  H    1.095564   0.000000			      |	    17  H    1.095519   0.000000
18  H    1.096632   1.763843   0.000000		      |	    18  H    1.096673   1.763782   0.000000
19  H    1.090479   1.785372   1.776011   0.000000	      |	    19  H    1.090485   1.785465   1.775952   0.000000
20  C    3.924287   4.293375   4.208344   4.697572   0.00 |	    20  C    3.924996   4.291558   4.212325   4.697996   0.00
21  H    3.909551   4.505389   4.315183   4.408954   1.33 |	    21  H    3.908516   4.504449   4.313697   4.408284   1.33
22  C    4.891143   5.014612   5.339064   5.654764   1.45 |	    22  C    4.885378   5.006770   5.339505   5.645830   1.45
23  C    4.634494   4.464915   5.199657   5.430532   2.30 |	    23  C    4.625465   4.453739   5.197042   5.417460   2.30
24  H    5.918658   6.085223   6.353240   6.636295   2.24 |	    24  H    5.912451   6.076872   6.354173   6.626159   2.24
25  H    5.514258   5.203411   6.133724   6.273505   3.35 |	    25  H    5.502687   5.189672   6.129697   6.256209   3.35
26  H    2.708271   2.915771   2.620781   3.743101   2.14 |	    26  H    2.710578   2.916470   2.625038   3.745510   2.14
27  H    4.474188   4.972844   4.523196   5.246184   1.09 |	    27  H    4.481307   4.975398   4.533779   5.254932   1.09
28  C    3.344793   3.038294   3.888983   4.228309   2.43 |	    28  C    3.340706   3.031621   3.887316   4.223141   2.43
29  H    3.129428   2.628662   3.900140   3.838108   3.25 |	    29  H    3.117832   2.610708   3.888524   3.826797   3.25
30  H    3.766052   3.266342   4.107635   4.746216   3.14 |	    30  H    3.772600   3.273136   4.115199   4.752336   3.14
21         22         23         24       	                   21         22         23         24       
21  H    0.000000						    21  H    0.000000
22  C    2.277619   0.000000			      |	    22  C    2.276351   0.000000
23  C    3.155796   1.355427   0.000000		      |	    23  C    3.156991   1.355446   0.000000
24  H    2.809042   1.083813   2.173458   0.000000	      |	    24  H    2.806190   1.083824   2.173427   0.000000
25  H    4.135592   2.167857   1.085332   2.608396   0.00 |	    25  H    4.136356   2.167780   1.085330   2.608179   0.00
26  H    2.989055   3.155958   3.181423   4.136631   4.17 |	    26  H    2.985844   3.161120   3.186862   4.142525   4.18
27  H    1.768253   2.221153   3.253534   2.678197   4.24 |	    27  H    1.768053   2.221161   3.252609   2.678929   4.24
28  C    3.265218   2.376024   1.501292   3.419876   2.27 |	    28  C    3.270148   2.375925   1.501200   3.419672   2.27
29  H    3.762536   3.172415   2.169576   4.169969   2.66 |	    29  H    3.777581   3.177283   2.171025   4.175177   2.66
30  H    4.174700   3.076975   2.144111   4.052642   2.65 |	    30  H    4.173814   3.071338   2.142938   4.046277   2.65
26         27         28         29       	                   26         27         28         29       
26  H    0.000000						    26  H    0.000000
27  H    2.450898   0.000000			      |	    27  H    2.451151   0.000000
28  C    2.210183   3.381417   0.000000		      |	    28  C    2.211006   3.379052   0.000000
29  H    2.949076   4.263635   1.095672   0.000000	      |	    29  H    2.945420   4.267250   1.095622   0.000000
30  H    2.352594   3.908310   1.098806   1.752721   0.00 |	    30  H    2.352554   3.896046   1.098895   1.752664   0.00
Stoichiometry    C13H15N2(1+)					 Stoichiometry    C13H15N2(1+)
Framework group  C1[X(C13H15N2)]				 Framework group  C1[X(C13H15N2)]
Deg. of freedom    84						 Deg. of freedom    84
Full point group                 C1      NOp   1		 Full point group                 C1      NOp   1
RotChk:  IX=0 Diff= 5.36D-16				      |	 RotChk:  IX=0 Diff= 4.82D-16
Largest Abelian subgroup         C1      NOp   1		 Largest Abelian subgroup         C1      NOp   1
Largest concise Abelian subgroup C1      NOp   1		 Largest concise Abelian subgroup C1      NOp   1
Standard orientation:               	                         Standard orientation:               
------------------------------------------------------------	 ------------------------------------------------------------
Center     Atomic      Atomic             Coordinates (Angst	 Center     Atomic      Atomic             Coordinates (Angst
Number     Number       Type             X           Y      	 Number     Number       Type             X           Y      
------------------------------------------------------------	 ------------------------------------------------------------
1          6           0       -1.908178   -1.198769    |	      1          6           0       -1.914232   -1.192972   
2          7           0       -0.690612   -1.474876    |	      2          7           0       -0.698471   -1.478699   
3          7           0        0.170767   -0.675494    |	      3          7           0        0.167391   -0.689945   
4          6           0        1.399490   -0.432445    |	      4          6           0        1.395383   -0.443128   
5          6           0        1.672582   -0.836490    |	      5          6           0        1.662212   -0.826551   
6          6           0        2.376215    0.234185    |	      6          6           0        2.376730    0.208770   
7          6           0        2.926432   -0.575588    |	      7          6           0        2.914368   -0.559661   
8          1           0        0.923911   -1.376512    |	      8          1           0        0.909700   -1.355405   
9          6           0        3.618424    0.504440    |	      9          6           0        3.617175    0.485142   
10          1           0        2.149549    0.514907    |	     10          1           0        2.154773    0.473849   
11          6           0        3.895288    0.098322    |	     11          6           0        3.887769    0.099864   
12          1           0        3.156528   -0.900020    |	     12          1           0        3.139445   -0.868233   
13          1           0        4.377263    1.013832    |	     13          1           0        4.379571    0.983392   
14          1           0        4.871592    0.297398    |	     14          1           0        4.862700    0.304065   
15          6           0       -2.416990    0.258898    |	     15          6           0       -2.415066    0.267109   
16          6           0       -2.861102   -2.275429    |	     16          6           0       -2.873361   -2.260001   
17          1           0       -3.386104   -1.995348    |	     17          1           0       -3.399077   -1.966493   
18          1           0       -3.622752   -2.420279    |	     18          1           0       -3.634029   -2.410400   
19          1           0       -2.336694   -3.219242    |	     19          1           0       -2.353883   -3.204495   
20          6           0       -1.497896    1.178455    |	     20          6           0       -1.486239    1.175824   
21          1           0       -0.437604    0.398443    |	     21          1           0       -0.435832    0.383998   
22          6           0       -1.105166    2.272534    |	     22          6           0       -1.078055    2.264092   
23          6           0       -1.679254    2.129338    |	     23          6           0       -1.655966    2.130309   
24          1           0       -0.459772    3.089084    |	     24          1           0       -0.420363    3.070929   
25          1           0       -1.564450    2.823668    |	     25          1           0       -1.531330    2.823148   
26          1           0       -3.379696    0.177290    |	     26          1           0       -3.376263    0.187386   
27          1           0       -1.673504    1.351813    |	     27          1           0       -1.661687    1.352114   
28          6           0       -2.587555    0.936015    |	     28          6           0       -2.585620    0.953546   
29          1           0       -2.347033    0.277172    |	     29          1           0       -2.367330    0.294709   
30          1           0       -3.626064    1.259584    |	     30          1           0       -3.619432    1.297880   
------------------------------------------------------------ |	 ------------------------------------------------------------
Rotational constants (GHZ):           1.0420820           0. |	 Rotational constants (GHZ):      1.0444098      0.4128459   
Leave Link  202 at Wed Apr 19 20:34:53 2017, MaxMem=  131072 |	 Leave Link  202 at Thu Apr 20 00:23:06 2017, MaxMem=  131072
(Enter /usr/g16/l601.exe)				      |	 (Enter /usr/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 I	 Copying SCF densities to generalized density rwf, IOpCl= 0 I

また、遷移状態の計算で重要である Eigenvalues の値にも差があります。どちらがより正確なのでしょうか?

Second derivative matrix not updated -- analytic derivatives	 Second derivative matrix not updated -- analytic derivatives
ITU=  0							 ITU=  0
Eigenvalues ---   -0.01838   0.00134   0.00161   0.00316 |	     Eigenvalues ---   -0.01822   0.00130   0.00165   0.00284
Eigenvalues ---    0.00688   0.01310   0.01408   0.01515 |	     Eigenvalues ---    0.00715   0.01306   0.01407   0.01524
Eigenvalues ---    0.01692   0.01794   0.01829   0.02238 |	     Eigenvalues ---    0.01695   0.01791   0.01817   0.02245
Eigenvalues ---    0.02469   0.02718   0.02769   0.02791 |	     Eigenvalues ---    0.02460   0.02717   0.02778   0.02793
Eigenvalues ---    0.02883   0.03460   0.03904   0.04157 |	     Eigenvalues ---    0.02882   0.03462   0.03916   0.04151
Eigenvalues ---    0.04505   0.04962   0.05506   0.05694 |	     Eigenvalues ---    0.04561   0.04953   0.05506   0.05692
Eigenvalues ---    0.06524   0.06936   0.08410   0.10102 |	     Eigenvalues ---    0.06521   0.06929   0.08417   0.10145
Eigenvalues ---    0.11037   0.11047   0.11333   0.11555 |	     Eigenvalues ---    0.11040   0.11056   0.11337   0.11556
Eigenvalues ---    0.12508   0.12621   0.13309   0.14076 |	     Eigenvalues ---    0.12501   0.12623   0.13278   0.14100
Eigenvalues ---    0.15350   0.16526   0.17122   0.18585 |	     Eigenvalues ---    0.15364   0.16539   0.17144   0.18559
Eigenvalues ---    0.19444   0.19922   0.20561   0.22732 |	     Eigenvalues ---    0.19435   0.19887   0.20536   0.22760
Eigenvalues ---    0.23561   0.25738   0.29112   0.30248 |	     Eigenvalues ---    0.23572   0.25732   0.29129   0.30209
Eigenvalues ---    0.32694   0.33019   0.33219   0.33424 |	     Eigenvalues ---    0.32702   0.33021   0.33234   0.33430
Eigenvalues ---    0.33936   0.34183   0.34690   0.35155 |	     Eigenvalues ---    0.33933   0.34185   0.34709   0.35166
Eigenvalues ---    0.36258   0.36347   0.36462   0.36671 |	     Eigenvalues ---    0.36276   0.36363   0.36480   0.36694
Eigenvalues ---    0.36902   0.41602   0.42152   0.45113 |	     Eigenvalues ---    0.36925   0.41545   0.42128   0.45082
Eigenvalues ---    0.47992   0.50960   0.51541   0.63951 |	     Eigenvalues ---    0.47961   0.50969   0.51543   0.63947
Eigenvectors required to have negative eigenvalues:		 Eigenvectors required to have negative eigenvalues:

 

分野に大きく依存しますが、ほとんどの Gaussian ユーザーは細かいこと気にせず使っていると思うのでこのようなざっくりとした比較でも意味があると思い記事にしました。

以上の結果だけ見ると、gaussian 16 の方が計算速度が早いということになりそうですが、本当にそうなのでしょうか?

SIMD拡張命令セット

記事の冒頭でも紹介しました HPC ソリューションさんのベンチマークの記事をみますと、AVX2 と SSE4 で 1.2 倍程度の計算速度の差があるようです。

これは今回の記事で計測した g16 と g09 の速度差とほぼ同じになります。

今回用いた g16 は AVX2 ですが、g09 は昔コンパイルしたバイナリーファイルを使用しているので詳細は不明です。しかし、コンパイルした時期から考えると、確実に SSE4 以前です。

よって、g16 と g09 にはそれほど計算速度差はなく、今回の速度差は SIMD 拡張命令セットの違いにより生じたものと考えるのが妥当かもしれません。

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